Gaussian 09 GINC-KIMIK2097 CBGUSER 000153078 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 380.1484999999998 0 1 AuxInfo=1/0/N:23,20,18,21,16,15,22,14,17,9,8,12,10,11,19,7,13,1,3,4,5,6,2/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1,22.1/rA:32BrSO1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s2;;s7;s8;s7;s9;s7;s3s10s11;s11;s8;s9;s2s14;s10;s1s12;s12;s16s17;s15s19;s18s20;s14;s15;s16;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6959.inp" -scrdir="/scratch/" chk=000153078.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000153078 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 79 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 3 4 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 18 18 19 20 20 21 22 23 19 4 5 6 17 13 32 8 10 12 9 15 11 16 13 18 13 14 19 20 17 24 22 25 21 26 21 23 27 22 23 28 29 30 31 1.9098 1.6353 1.456 1.455 1.745 1.2248 0.9862 1.4199 1.4081 1.4209 1.4856 1.4086 1.409 1.4088 1.4792 1.4008 1.4809 1.4039 1.3979 1.4038 1.3902 1.0868 1.3944 1.0861 1.3993 1.0862 1.3883 1.3895 1.0866 1.388 1.392 1.0859 1.0867 1.0876 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 2 8 8 10 7 7 9 8 8 11 7 7 13 9 9 13 7 7 19 3 3 10 11 11 17 8 8 22 9 9 21 2 2 14 10 10 23 1 1 12 12 12 23 16 16 17 15 15 19 18 18 20 2 2 2 2 2 2 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 17 6 17 17 32 10 12 12 9 15 15 11 16 16 13 18 18 13 14 14 19 20 20 10 11 11 17 24 24 22 25 25 21 26 26 14 21 21 23 27 27 12 22 22 23 28 28 17 29 29 19 30 30 20 31 31 106.9206 108.0551 105.2593 120.6155 108.0337 106.9816 115.3738 122.0105 120.2345 117.7549 119.4828 117.8667 122.6505 120.1254 123.256 116.6187 119.5838 121.5387 118.8774 119.8708 121.723 118.4061 119.794 120.1368 120.0692 120.4349 120.6386 118.9266 120.0427 120.105 119.8507 121.648 121.6957 116.6563 121.798 121.6338 116.5681 120.2304 120.1903 119.5794 119.8784 121.423 118.6986 124.4102 115.2778 120.312 120.7728 122.7728 116.4545 120.2383 118.4622 121.2978 120.1448 118.4786 121.3766 119.9184 120.0358 120.0459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 5 6 17 4 4 5 5 6 6 10 10 12 12 8 8 12 12 8 8 10 10 7 7 15 15 7 7 9 9 8 8 16 16 8 8 11 11 7 7 18 18 7 7 13 13 9 9 14 14 9 9 13 13 7 7 20 20 7 7 19 19 11 11 24 24 8 8 25 25 9 9 26 26 2 2 14 14 10 10 27 27 1 1 12 12 12 12 28 28 2 2 2 2 2 2 2 2 2 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 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 17 17 17 17 17 17 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 15 15 15 15 11 11 11 11 16 16 16 16 13 13 13 13 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 32 32 32 14 21 14 21 14 21 9 15 9 15 13 18 13 18 19 20 19 20 11 16 11 16 22 25 22 25 13 14 13 14 21 26 21 26 3 11 3 11 23 27 23 27 3 10 3 10 17 24 17 24 1 22 1 22 23 28 23 28 2 21 2 21 19 30 19 30 17 29 17 29 16 29 16 29 20 31 20 31 15 30 15 30 18 31 18 31 -52.9644 175.8076 61.7693 -89.9756 89.9996 23.9836 -156.0412 155.2395 -24.7853 0.0204 -179.9925 -179.9858 0.0014 -0.0064 -179.9958 179.9997 0.0103 0.005 179.9953 179.999 -0.0106 -0.0266 179.9783 179.9869 -0.0081 0.0005 179.9988 179.9872 -0.0145 0.0185 179.9995 -179.9861 -0.0052 -179.9978 0.1156 0.007 -179.8797 -179.994 -0.002 -0.0043 179.9877 -0.0058 179.9971 -179.9953 0.0077 179.9875 -0.0045 0.0059 -179.986 0.0007 179.5294 179.9819 -0.4893 -179.9567 -0.0133 0.053 179.9964 0.0067 -179.9905 179.997 -0.0001 179.9776 0.0022 0.4476 -179.5277 -0.0088 179.9949 179.9928 -0.0035 -0.0044 -179.5258 179.8877 0.3663 -179.9758 -0.4681 -0.0004 179.5072 0.0014 179.9936 179.9986 -0.0093 179.9635 -0.0403 0.0152 -179.9886 -0.0019 -179.9941 179.9954 0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12720 NPrTT= 65114 LenC2= 10892 LenP2D= 35155. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 8.71D-05 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00268 0.01131 0.01433 0.01631 0.01676 0.01759 0.01804 0.01821 0.01918 0.01965 0.02025 0.02037 0.02046 0.02068 0.02076 0.02114 0.02151 0.02152 0.02169 0.02177 0.02186 0.02208 0.02212 0.02215 0.02337 0.04762 0.08159 0.10082 0.11745 0.15113 0.15680 0.15776 0.15977 0.16000 0.16001 0.16007 0.16033 0.16155 0.16450 0.17845 0.18548 0.21854 0.22157 0.22478 0.22613 0.23555 0.23957 0.24443 0.24556 0.24727 0.24990 0.25006 0.25050 0.25059 0.25667 0.26367 0.27558 0.33192 0.33280 0.34613 0.35111 0.35187 0.35199 0.35219 0.35264 0.35283 0.35315 0.35422 0.36178 0.39234 0.40335 0.41255 0.41478 0.42866 0.43534 0.44174 0.45166 0.45282 0.45490 0.45661 0.46041 0.46799 0.46952 0.47210 0.50254 0.51062 0.63522 0.89947 0.93156 RFO step: Lambda=-3.65979389D-07. 1 2 3 0.00101299 0.00000134 0.00000000 0.00000099 0.00000019 0.00000019 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 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 D87 D88 D89 3.70471 3.51030 3.05441 3.05933 3.53732 2.40713 1.89291 2.72717 2.71919 2.74685 2.79510 2.66027 2.70584 2.69553 2.81442 2.65734 2.82132 2.67941 2.71531 2.70424 2.63014 2.06952 2.68195 2.06552 2.65214 2.06472 2.66107 2.67843 2.06865 2.63598 2.64408 2.06749 2.06791 2.06501 2.06778 1.89512 1.89880 1.66535 2.10632 1.93791 1.90848 1.87763 2.11413 2.10408 2.06497 2.08827 2.06596 2.12895 2.09125 2.13115 2.06077 2.10997 2.10700 2.06622 2.12254 2.11110 2.04954 2.05572 2.08056 2.14691 2.12753 2.11545 2.04020 2.06064 2.07616 2.14630 2.12907 2.10832 2.04580 2.12176 2.10396 2.05746 2.07794 2.05083 2.15433 2.10535 2.05826 2.11958 2.11028 2.05137 2.12153 2.11321 2.07277 2.09720 2.05773 2.12499 2.10035 2.09001 2.09166 2.10152 2.09527 2.09405 2.09387 1.05739 -1.26537 3.05311 -1.52310 1.63200 0.43687 -2.69122 2.80353 -0.32456 0.00132 -3.13948 -3.14085 0.00153 0.00084 -3.14106 -3.14019 0.00110 -0.00082 3.14091 3.14021 -0.00125 -0.00140 3.13425 3.13937 -0.00816 -0.00116 3.13982 3.14124 -0.00096 -0.00068 -3.13851 -3.13657 0.00879 3.13917 -0.00001 -0.00827 3.13573 3.13889 -0.00280 -0.00240 3.13910 -0.00024 3.14149 3.14105 -0.00040 -3.13896 0.00272 -0.00101 3.14068 -0.00655 -3.13451 3.13865 0.01070 -3.14152 -0.00031 -0.00007 3.14115 0.00057 -3.14104 -3.14088 0.00070 -3.12354 0.00370 0.00383 3.13107 0.00006 3.14158 -3.14094 0.00058 0.00546 3.13068 -3.13848 -0.01327 3.12430 -0.00115 -0.00314 -3.12860 -0.00048 3.14121 3.14097 -0.00053 -3.14126 0.00040 0.00070 -3.14083 0.00031 -3.14138 -3.14127 0.00022 0.00000 0.00025 0.00008 -0.00027 0.00007 0.00003 -0.00006 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00006 0.00001 -0.00013 -0.00003 0.00003 0.00003 0.00012 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00123 0.00022 -0.00044 -0.00011 0.00011 -0.00004 0.00003 0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00006 -0.00003 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00005 0.00001 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0.00007 -0.00010 0.00016 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00007 -0.00003 -0.00009 -0.00004 -0.00003 -0.00001 0.00015 0.00016 0.00004 0.00003 -0.00002 -0.00003 -0.00012 -0.00018 -0.00012 -0.00018 0.00005 0.00011 0.00003 0.00010 0.00007 0.00004 0.00008 0.00006 -0.00005 -0.00005 -0.00008 -0.00008 -0.00003 0.00000 -0.00007 -0.00005 -0.00010 0.00012 0.00003 -0.00010 0.00033 -0.00003 -0.00008 -0.00001 0.00001 0.00001 0.00005 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00006 0.00001 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00058 -0.00038 -0.00045 0.00015 -0.00015 0.00010 0.00068 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00002 -0.00006 0.00008 -0.00003 -0.00005 0.00001 0.00002 -0.00003 -0.00003 -0.00004 0.00007 0.00002 -0.00001 -0.00001 -0.00001 0.00006 -0.00004 -0.00002 -0.00002 0.00003 -0.00001 0.00006 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0.00000 0.00000 -0.00003 0.00002 0.00001 0.00003 -0.00002 0.00003 0.00004 0.00000 0.00004 -0.00001 0.00000 0.00003 0.00001 0.00003 0.00005 0.00001 0.00000 0.00001 0.00002 0.00032 0.00026 -0.00110 -0.00027 0.00030 0.00030 0.00069 0.00001 -0.00004 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00016 0.00016 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00009 -0.00009 -0.00002 -0.00022 0.00024 -0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00004 -0.00230 -0.00240 -0.00235 -0.00214 -0.00233 -0.00221 -0.00240 -0.00203 -0.00222 -0.00035 -0.00049 -0.00028 -0.00042 -0.00033 -0.00020 -0.00040 -0.00027 0.00024 0.00020 0.00031 0.00027 0.00075 0.00043 0.00089 0.00057 0.00030 0.00033 0.00016 0.00019 -0.00046 -0.00030 -0.00015 0.00001 0.00027 0.00040 -0.00005 0.00008 0.00031 0.00060 0.00019 0.00047 0.00008 0.00000 0.00020 0.00013 0.00008 -0.00020 -0.00007 -0.00035 0.00001 -0.00003 0.00016 0.00012 -0.00013 0.00007 -0.00009 0.00011 -0.00009 -0.00009 -0.00012 -0.00013 -0.00018 0.00002 -0.00014 0.00006 0.00001 0.00003 -0.00003 0.00000 0.00007 0.00006 -0.00005 -0.00006 0.00014 0.00015 -0.00006 -0.00004 0.00012 0.00006 0.00019 0.00013 0.00000 -0.00003 -0.00020 -0.00022 -0.00011 -0.00005 -0.00011 -0.00005 3.70475 3.51165 3.05466 3.05880 3.53753 2.40721 1.89279 2.72719 2.71923 2.74690 2.79514 2.66029 2.70582 2.69559 2.81442 2.65735 2.82129 2.67943 2.71531 2.70426 2.63012 2.06955 2.68198 2.06552 2.65218 2.06471 2.66107 2.67846 2.06865 2.63601 2.64413 2.06750 2.06790 2.06502 2.06780 1.89544 1.89905 1.66425 2.10605 1.93821 1.90879 1.87833 2.11414 2.10405 2.06500 2.08824 2.06597 2.12897 2.09125 2.13114 2.06078 2.10997 2.10699 2.06623 2.12259 2.11106 2.04952 2.05575 2.08053 2.14690 2.12753 2.11548 2.04017 2.06068 2.07613 2.14629 2.12909 2.10833 2.04577 2.12176 2.10398 2.05744 2.07778 2.05099 2.15433 2.10535 2.05826 2.11957 2.11031 2.05136 2.12151 2.11321 2.07286 2.09711 2.05771 2.12477 2.10058 2.09000 2.09162 2.10156 2.09528 2.09407 2.09383 1.05509 -1.26777 3.05076 -1.52524 1.62967 0.43466 -2.69362 2.80150 -0.32678 0.00097 -3.13997 -3.14113 0.00112 0.00051 -3.14126 -3.14059 0.00083 -0.00058 3.14111 3.14052 -0.00097 -0.00065 3.13468 3.14026 -0.00759 -0.00086 3.14015 3.14140 -0.00077 -0.00114 -3.13881 -3.13672 0.00879 3.13944 0.00038 -0.00831 3.13582 3.13920 -0.00220 -0.00222 3.13957 -0.00017 3.14150 3.14125 -0.00027 -3.13888 0.00252 -0.00108 3.14033 -0.00655 -3.13454 3.13881 0.01082 3.14154 -0.00023 -0.00016 3.14126 0.00048 -3.14113 -3.14101 0.00057 -3.12372 0.00372 0.00368 3.13112 0.00007 -3.14157 -3.14097 0.00058 0.00553 3.13074 -3.13853 -0.01333 3.12444 -0.00100 -0.00320 -3.12864 -0.00036 3.14127 3.14116 -0.00039 -3.14127 0.00037 0.00050 -3.14105 0.00020 -3.14143 -3.14138 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000033 0.005355 0.001014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.479611e-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 2 2 2 3 4 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 18 18 19 20 20 21 22 23 19 4 5 6 17 13 32 8 10 12 9 15 11 16 13 18 13 14 19 20 17 24 22 25 21 26 21 23 27 22 23 28 29 30 31 1.9605 1.8576 1.6163 1.6189 1.8719 1.2738 1.0017 1.4432 1.4389 1.4536 1.4791 1.4078 1.4319 1.4264 1.4893 1.4062 1.493 1.4179 1.4369 1.431 1.3918 1.0951 1.4192 1.093 1.4035 1.0926 1.4082 1.4174 1.0947 1.3949 1.3992 1.0941 1.0943 1.0928 1.0942 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-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|-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 4 4 4 5 5 6 2 8 8 10 7 7 9 8 8 11 7 7 13 9 9 13 7 7 19 3 3 10 11 11 17 8 8 22 9 9 21 2 2 14 10 10 23 1 1 12 12 12 23 16 16 17 15 15 19 18 18 20 2 2 2 2 2 2 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 17 6 17 17 32 10 12 12 9 15 15 11 16 16 13 18 18 13 14 14 19 20 20 10 11 11 17 24 24 22 25 25 21 26 26 14 21 21 23 27 27 12 22 22 23 28 28 17 29 29 19 30 30 20 31 31 108.5824 108.7929 95.4174 120.683 111.0341 109.348 107.5805 121.1307 120.555 118.3143 119.6493 118.3708 121.9798 119.8199 122.1057 118.0735 120.8921 120.7224 118.3855 121.6127 120.9569 117.43 117.7839 119.2074 123.0088 121.8985 121.2066 116.8949 118.0659 118.955 122.9742 121.9868 120.7976 117.2156 121.5681 120.5481 117.8837 119.057 117.504 123.4341 120.6275 117.9294 121.4431 120.9103 117.535 121.5546 121.0783 118.7609 120.1608 117.8993 121.7529 120.341 119.7489 119.843 120.4081 120.0502 119.9801 119.9697 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 5 6 17 4 4 5 5 6 6 10 10 12 12 8 8 12 12 8 8 10 10 7 7 15 15 7 7 9 9 8 8 16 16 8 8 11 11 7 7 18 18 7 7 13 13 9 9 14 14 9 9 13 13 7 7 20 20 7 7 19 19 11 11 24 24 8 8 25 25 9 9 26 26 2 2 14 14 10 10 27 27 1 1 12 12 12 12 28 2 2 2 2 2 2 2 2 2 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 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 17 17 17 17 17 17 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 15 15 15 15 11 11 11 11 16 16 16 16 13 13 13 13 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 32 32 32 14 21 14 21 14 21 9 15 9 15 13 18 13 18 19 20 19 20 11 16 11 16 22 25 22 25 13 14 13 14 21 26 21 26 3 11 3 11 23 27 23 27 3 10 3 10 17 24 17 24 1 22 1 22 23 28 23 28 2 21 2 21 19 30 19 30 17 29 17 29 16 29 16 29 20 31 20 31 15 30 15 30 18 31 18 60.584 -72.5004 174.9301 -87.267 93.5067 25.0306 -154.1956 160.6306 -18.5957 0.0756 -179.879 -179.9575 0.0878 0.0481 -179.9694 -179.9195 0.063 -0.047 179.9607 179.9208 -0.0715 -0.0801 179.5793 179.8729 -0.4677 -0.0664 179.8985 179.98 -0.0551 -0.0391 -179.8235 -179.7121 0.5035 179.8611 -0.0007 -0.4738 179.6644 179.8452 -0.1602 -0.1377 179.8569 -0.014 179.9941 179.9689 -0.023 -179.8494 0.1559 -0.0576 179.9477 -0.3755 -179.594 179.8313 0.6128 180.0042 -0.0176 -0.0038 179.9744 0.0325 -179.9682 -179.9594 0.0399 -178.9656 0.212 0.2192 179.3968 0.0033 -180.0005 -179.9628 0.0334 0.3129 179.3745 -179.8216 -0.76 179.0094 -0.066 -0.1801 -179.2555 -0.0273 179.9781 179.9642 -0.0303 -179.9812 0.0227 0.0399 -179.9562 0.0176 -179.9879 -179.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.1484999999998 AuxInfo=1/0/N:23,20,18,21,16,15,22,14,17,9,8,12,10,11,19,7,13,1,3,4,5,6,2/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1,22.1/rA:32BrSO1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s2;;s7;s8;s7;s9;s7;s3s10s11;s11;s8;s9;s2s14;s10;s1s12;s12;s16s17;s15s19;s18s20;s14;s15;s16;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.807089 0.000000 7.705676 5.296280 0.000000 11.347242 1.635290 5.840002 0.000000 11.334916 1.456033 4.973364 2.485998 0.000000 11.325935 1.454960 6.517472 2.503180 2.528775 0.000000 4.245150 6.860496 3.607237 7.452319 7.211922 7.626210 0.000000 4.736110 6.070989 4.116938 6.689711 6.661094 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21389 0.79501 0.95739 1.35762 1.35241 0.17802 0.49544 0.53641 0.01012 0.02333 0.01661 0.74092 1.22756 0.97495 1.00634 1.16482 0.35659 1.80061 1.80130 1.79692 0.20787 0.20663 0.20883 0.76267 0.77268 0.71019 0.44487 0.22436 0.41372 1.13244 0.85922 0.97142 0.85092 1.31429 1.11923 0.96936 0.37376 0.22033 0.34166 1.13234 0.85942 0.93978 0.94493 1.25456 1.20039 1.00928 0.52217 0.42668 0.29196 1.13256 0.85902 0.96144 1.01030 1.23602 0.99084 1.17436 0.45938 0.29266 0.41430 1.13258 0.85899 0.96475 1.01530 1.21026 1.03890 1.14578 0.42920 0.32443 0.40160 1.17424 0.81359 0.75095 0.45788 0.92309 0.94102 0.78782 -0.09743 -0.01717 0.20680 1.17428 0.81375 0.74881 0.45172 0.90610 0.92970 0.79194 -0.24135 -0.19124 0.21562 1.17434 0.81367 0.75529 0.45825 0.92009 0.93800 0.75201 -0.17280 -0.20353 0.20371 1.17427 0.81366 0.75153 0.46163 0.91950 0.93080 0.79173 -0.07144 -0.26255 0.23161 1.17428 0.81362 0.74981 0.49320 0.92345 0.92376 0.79071 -0.06283 -0.19624 0.22875 1.17423 0.81371 0.75586 0.37848 0.93250 0.93168 0.80141 -0.46398 -0.15066 0.18850 1.17445 0.81355 0.78509 0.34747 0.93924 0.88827 0.70961 0.42059 0.16153 0.17570 1.17433 0.81381 0.75114 0.59511 0.92685 0.97835 0.72502 0.03219 0.19394 0.19025 1.17434 0.81393 0.75381 0.55380 0.93507 0.94721 0.74828 0.15320 0.12777 0.23354 1.17432 0.81394 0.75024 0.55679 0.92167 0.95182 0.76224 0.01702 0.17267 0.23675 1.17420 0.81382 0.74418 0.58337 0.86291 0.96254 0.85838 -0.06315 0.05067 0.25844 1.17436 0.81390 0.75886 0.56238 0.93870 0.97018 0.71466 0.09708 0.18837 0.19723 1.17443 0.81376 0.73927 0.77693 0.79022 0.96469 0.81056 -0.03730 0.23436 0.27883 1.17436 0.81390 0.75709 0.55920 0.96344 0.93057 0.73218 0.16262 0.10954 0.22504 1.17436 0.81393 0.75422 0.55050 0.94549 0.94575 0.73463 0.02415 0.09645 0.19818 1.17433 0.81397 0.75382 0.51403 0.92350 0.94832 0.76975 -0.02385 0.12088 0.21371 1.17435 0.81406 0.75482 0.53263 0.94038 0.94653 0.74809 0.03245 0.06903 0.23571 0.50641 0.15921 0.52027 0.23475 0.52037 0.23612 0.51304 0.18571 0.51498 0.22313 0.51147 0.19964 0.51526 0.22525 0.51891 0.22811 0.46973 0.12881 -7.7881 2.0974 2.5559 8.4608 -179.7351 -141.1521 -149.7181 3.2618 12.3556 -3.7416 -22.8666 15.7163 7.1504 3.2618 12.3556 -3.7416 -302.2681 -4.3643 4.7443 -44.4226 -78.7459 56.7563 26.8472 -28.6272 6.3433 -17.3304 -13280.8600 -2128.6648 -262.7155 161.1533 253.3638 339.9684 -2.8785 32.2164 -15.0784 -2324.0574 -2075.6929 -448.2850 -82.1836 36.7171 43.9432 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 0 380.1484999999998 AuxInfo=1/0/N:23,20,18,21,16,15,22,14,17,9,8,12,10,11,19,7,13,1,3,4,5,6,2/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1,22.1/rA:32BrSO1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s2;;s7;s8;s7;s9;s7;s3s10s11;s11;s8;s9;s2s14;s10;s1s12;s12;s16s17;s15s19;s18s20;s14;s15;s16;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.976270 0.000000 7.866186 5.407998 0.000000 11.324532 1.857568 5.789218 0.000000 11.658411 1.616324 5.164301 2.824292 0.000000 11.596846 1.618928 6.824163 2.830029 2.811403 0.000000 4.307307 6.976393 3.712400 7.385673 7.474024 7.879682 0.000000 4.816438 6.159868 4.223789 6.615932 6.910322 6.854741 1.443157 0.000000 6.295455 4.680875 3.709625 5.210268 5.480754 5.419987 2.526333 1.479103 0.000000 5.448431 6.639500 2.417763 7.031433 6.858920 7.770044 1.438931 2.510060 2.919266 0.000000 7.127062 4.140742 2.412931 4.675503 4.590311 5.237702 2.905078 2.518797 1.431869 2.541405 0.000000 2.966829 8.415298 4.900773 8.790593 8.921631 9.265649 1.453568 2.515628 3.863607 2.483444 4.358580 0.000000 6.814099 5.304779 1.273798 5.734650 5.412573 6.555253 2.547390 2.949997 2.553496 1.489329 1.492978 3.861537 0.000000 8.529098 2.823418 2.811218 3.478698 3.195977 4.102703 4.322687 3.825827 2.479781 3.826575 1.417884 5.776047 2.487913 0.000000 4.225731 7.018170 5.630973 7.456369 7.948340 7.460126 2.448514 1.407755 2.524894 3.776180 3.815790 2.851062 4.357209 5.003389 0.000000 7.146264 4.122383 4.863823 4.710135 5.249031 4.490005 3.843551 2.542648 1.426413 4.345377 2.450972 5.057386 3.837759 2.832837 2.982843 0.000000 9.104619 1.871867 4.201905 2.758804 2.878936 2.851808 5.143367 4.288182 2.809268 4.950620 2.409248 6.569709 3.760240 1.391811 5.186202 2.408765 0.000000 5.581128 7.792059 2.835216 8.132115 7.819852 9.014700 2.472932 3.795250 4.325411 1.406206 3.824247 2.847651 2.487325 4.973654 4.921331 5.751380 6.206212 0.000000 1.960451 9.016754 6.163349 9.395130 9.711328 9.666462 2.474799 2.857144 4.336230 3.783413 5.194871 1.436878 5.022103 6.586259 2.434043 5.239519 7.145023 4.283973 0.000000 3.259359 9.339716 5.088343 9.681268 9.660944 10.325650 2.488118 3.812544 5.014141 2.834419 5.200684 1.431021 4.323014 6.577638 4.281707 6.313847 7.552917 2.439841 2.520465 0.000000 8.532614 2.814507 5.082504 3.541075 4.105265 3.103453 4.996092 3.831747 2.469892 5.202476 2.835804 6.312205 4.328078 2.465734 4.386187 1.403452 1.408178 6.573182 6.609733 7.483490 0.000000 2.884007 8.418377 6.469400 8.819284 9.295315 8.875860 2.846072 2.472380 3.834623 4.284705 4.991092 2.471458 5.225899 6.277615 1.419224 4.402050 6.572546 5.130290 1.394898 3.793046 5.805409 0.000000 4.652106 9.072878 4.252463 9.396943 9.182602 10.218427 2.863460 4.306616 5.200467 2.452985 4.994381 2.464289 3.800674 6.250900 5.126673 6.602804 7.403562 1.417366 3.794243 1.399187 7.596251 4.935610 0.000000 9.226702 2.984523 2.451155 3.559961 2.813227 4.473041 4.933027 4.688909 3.462130 4.140186 2.170991 6.360262 2.661266 1.095141 5.954666 3.927782 2.189892 5.059444 7.322280 6.971969 3.467336 7.161257 6.430853 0.000000 5.032699 6.781072 6.281958 7.231923 7.873728 7.003511 3.452184 2.179941 2.768817 4.681952 4.189791 3.943217 5.024159 5.163823 1.093026 2.661169 5.048481 5.911929 3.403602 5.374119 4.005652 2.151232 6.201524 6.201688 0.000000 6.885704 4.958537 5.845438 5.494145 6.193499 5.048234 4.217096 2.785383 2.193784 5.003593 3.451269 5.212852 4.739281 3.925127 2.669187 1.092601 3.392250 6.394320 5.090215 6.574633 2.144235 4.022472 7.071818 5.020158 1.981018 0.000000 6.643437 7.793724 2.466350 8.108546 7.614509 9.129502 3.449974 4.657317 4.927394 2.148894 4.130656 3.942106 2.649275 5.047493 5.881178 6.325469 6.381553 1.094680 5.378109 3.439814 6.963241 6.191616 2.196816 4.893540 6.822296 7.085524 0.000000 2.748597 10.400714 6.158793 10.728980 10.746899 11.347012 3.474890 4.690812 5.987171 3.928488 6.268007 2.179780 5.417024 7.655550 4.918415 7.228364 8.596270 3.433576 2.751209 1.094070 8.453265 4.140005 2.166324 8.065467 5.987490 7.384387 4.349989 0.000000 9.273174 2.914689 6.146500 3.621391 4.389694 2.626633 5.981689 4.727286 3.469285 6.275922 3.929737 7.239156 5.421586 3.446098 5.056335 2.187140 2.176522 7.655260 7.397630 8.466875 1.094290 6.456756 8.647684 4.360279 4.471094 2.490597 8.057391 9.404167 0.000000 2.963203 9.137459 7.542962 9.528602 10.111236 9.447440 3.938749 3.453230 4.703696 5.377447 5.954896 3.461930 6.290418 7.180040 2.179867 5.033110 7.333354 6.198361 2.164003 4.681346 6.419330 1.092757 5.911489 8.112956 2.463011 4.443968 7.268193 4.847110 6.933757 0.000000 5.215502 9.972132 4.900598 10.269813 9.972462 11.174155 3.957672 5.400829 6.265493 3.441170 5.962574 3.454098 4.667615 7.152063 6.195161 7.676370 8.362825 2.180879 4.681458 2.164410 8.632252 5.910383 1.094224 7.220588 7.276429 8.164006 2.535229 2.495491 9.694670 6.836734 0.000000 12.322836 2.361770 6.544667 1.001684 2.996438 3.093850 8.359190 7.612257 6.199195 7.946693 5.613222 9.769379 6.608632 4.355438 8.453620 5.676668 3.659280 8.998938 10.393711 10.628972 4.453087 9.819464 10.291843 4.284366 8.208393 6.434143 8.904041 11.683217 4.410056 10.520644 11.133469 0.000000 0.5231352 0.0795938 0.0703920 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12720 NPrTT= 65114 LenC2= 10805 LenP2D= 34677. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 9.41D-05 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 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= 246 247 247 247 247 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1363.41970792220 -1362.92051199362 0.499195928581 -1363.32036450503 -0.399852511407 -1361.69870320859 1.621661296443 -1363.97747588962 -2.278772681040 -1363.95972317605 0.017752713575 -1364.02287859885 -0.063155422804 -1364.04376917267 -0.020890573817 -1364.04455017225 -0.000780999583 -1364.04475553065 -0.000205358401 -1364.04479024784 -0.000034717186 -1364.04479217723 -0.000001929391 -1364.04479239519 -0.000000217958 -1364.04479243959 -0.000000044400 -1364.04479244263 -0.000000003039 -1364.04479244317 -0.000000000538 -1364.04479244328 -0.000000000110 -1364.04479244331 -0.000000000038 -1364.04479244 18 1.352049262807e+03 -7.008282635666e+03 2.384581183953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=558384267. IVT= 220359 IEndB= 220359 NGot= 2818572288 MDV= 2268774649 LenX= 2268774649 LenY= 2268708159 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.06405708e+00 8.25168312e-01 1.00555632e+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 35 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.018507162 -0.001055144 0.000156417 -0.069038755 0.007294492 0.028517626 0.028453069 -0.066392951 0.000144279 0.023595604 0.010159031 0.083153641 0.028685067 -0.152736940 -0.064753870 0.073880248 0.132333233 -0.055921724 0.001341766 0.003162968 0.000066720 0.015401029 0.012168597 -0.000291220 -0.011702780 0.009430833 0.000344227 0.010752852 -0.009968376 -0.000193704 -0.004968120 -0.005340980 -0.000930961 -0.017564661 -0.006670740 0.000086686 -0.018043807 0.038642536 0.000155946 0.003507765 -0.005836874 0.002227961 0.018013595 -0.004855167 -0.000109567 0.003887135 0.008788049 -0.000654602 -0.047037644 -0.000426608 0.006980240 0.012517278 -0.004208229 -0.000067626 0.003664417 0.029187324 0.000069110 -0.009534245 -0.023535719 0.000091174 -0.006697910 0.020057059 0.001248347 -0.007577936 0.008649918 0.000073625 -0.015452311 0.000622980 0.000165998 -0.001870997 -0.007518223 -0.002053015 0.005486731 0.002659760 -0.000110333 -0.003921122 0.004142706 -0.000001338 0.008366680 -0.001940297 -0.000135373 -0.004518729 0.007909683 0.000028708 0.005945464 0.002503346 -0.001200052 -0.003559512 0.002521135 0.000017050 -0.003771305 -0.004102433 0.000012507 0.000268293 -0.005644970 0.002883123 0.152736940 0.029218514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1364.12978332347 -1364.12985094873 -0.000067625255 -1364.12984770427 0.000003244454 -1364.12985185212 -0.000004147843 -1364.12985190080 -0.000000048684 -1364.12985206186 -0.000000161053 -1364.12985206577 -0.000000003912 -1364.12985206618 -0.000000000410 -1364.12985206632 -0.000000000139 -1364.12985206632 -0.000000000001 -1364.12985206631 0.000000000009 -1364.12985207 11 1.349688638671e+03 -6.907992172760e+03 2.336446893682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=558384267. IVT= 220359 IEndB= 220359 NGot= 2818572288 MDV= 2268774649 LenX= 2268774649 LenY= 2268708159 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= 33153 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.327024 -18.808465 -18.791037 -18.790447 -18.767076 -10.006854 -9.996827 -9.982647 -9.969228 -9.964669 -9.962202 -9.960867 -9.958658 -9.954968 -9.953706 -9.952524 -9.951577 -9.951009 -9.948162 -9.947100 -9.942151 -9.941854 -7.917534 -5.937101 -5.936226 -5.934664 -1.009889 -0.962000 -0.924065 -0.906725 -0.851453 -0.832592 -0.800310 -0.787117 -0.756227 -0.735695 -0.724716 -0.714881 -0.695875 -0.656726 -0.632948 -0.611060 -0.594009 -0.587389 -0.567212 -0.521856 -0.520613 -0.494074 -0.489025 -0.482518 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21515 0.78862 0.94447 1.35867 1.35300 0.18493 0.50863 0.54568 0.00992 0.02273 0.01728 0.74108 1.22732 0.97832 1.00451 1.16175 0.55111 1.79835 1.79667 1.79479 0.20899 0.20764 0.21024 0.71626 0.71145 0.65824 0.50718 0.26251 0.47528 1.13254 0.85914 0.97605 0.87168 1.30111 1.08861 0.97234 0.37979 0.23877 0.35451 1.13266 0.85919 0.96525 0.95929 1.07912 1.31836 0.93917 0.37821 0.56366 0.37162 1.13289 0.85884 0.98573 1.01224 1.22838 0.89679 1.12808 0.49114 0.32109 0.43696 1.13288 0.85885 0.98466 1.01069 1.16946 0.93114 1.15525 0.46269 0.34034 0.45474 1.17432 0.81365 0.74662 0.52355 0.90733 0.92302 0.77812 -0.11634 -0.00939 0.21050 1.17430 0.81376 0.74886 0.46090 0.90556 0.92478 0.78821 -0.24593 -0.19408 0.21893 1.17437 0.81370 0.75338 0.48704 0.91674 0.92544 0.75201 -0.14356 -0.18973 0.20593 1.17432 0.81370 0.74992 0.48386 0.91177 0.92032 0.78671 -0.08662 -0.29990 0.23675 1.17433 0.81367 0.74889 0.51882 0.91297 0.91258 0.78673 -0.05393 -0.25443 0.23619 1.17432 0.81378 0.75220 0.44527 0.91304 0.91250 0.79064 -0.46113 -0.16738 0.20082 1.17453 0.81361 0.78163 0.38706 0.92638 0.87270 0.69787 0.44090 0.14625 0.18629 1.17436 0.81384 0.75430 0.60512 0.91722 0.97836 0.72135 0.05812 0.17984 0.17706 1.17436 0.81395 0.75267 0.57369 0.92538 0.94330 0.74636 0.15912 0.11247 0.23588 1.17434 0.81397 0.75031 0.56164 0.91432 0.94459 0.76341 0.01171 0.16670 0.23808 1.17441 0.81383 0.74745 0.62191 0.77680 0.95404 0.85336 -0.06850 -0.04437 0.25390 1.17440 0.81392 0.75818 0.58988 0.92894 0.96647 0.70632 0.10278 0.18437 0.19957 1.17453 0.81378 0.74141 0.77490 0.76787 0.94525 0.80450 0.00246 0.21548 0.27549 1.17440 0.81393 0.75743 0.56779 0.95591 0.91938 0.72862 0.15846 0.11969 0.22774 1.17438 0.81397 0.75504 0.56460 0.94232 0.93306 0.73751 0.04767 0.08426 0.20568 1.17436 0.81402 0.75355 0.53062 0.91149 0.94496 0.76755 -0.01972 0.12942 0.21788 1.17439 0.81410 0.75470 0.54326 0.92871 0.93954 0.74570 0.04207 0.06471 0.23720 0.49949 0.16796 0.51746 0.24419 0.51722 0.24366 0.50872 0.18906 0.51071 0.22941 0.50592 0.20250 0.51170 0.23109 0.51421 0.23746 0.47323 0.14189 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 Br S O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H 0.050919 0.988320 -0.174540 -0.566523 -0.492141 -0.500708 0.048613 0.404726 0.304681 0.309168 0.204187 0.625923 -0.427228 -0.379570 -0.437184 -0.339066 -0.082831 -0.424834 -0.515668 -0.423360 -0.258497 -0.224136 -0.244375 0.332552 0.238353 0.239123 0.302221 0.259874 0.291582 0.257218 0.248326 0.384876 0.00000 -2.28964119e+00 1.18440436e+00 5.45778294e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8197 3.0105 1.3872 6.6975 -156.8856 -142.9621 -154.0027 7.1426 12.2610 -1.4016 -5.6022 8.3214 -2.7192 7.1426 12.2610 -1.4016 -81.5408 4.3386 -5.4453 -47.3665 -70.0792 92.7348 27.8237 -21.1559 2.9117 -8.2057 -12060.2651 -2248.4403 -317.3678 248.4878 641.5226 382.0046 -3.4703 -16.2652 -6.8141 -2446.3961 -2105.9792 -478.7726 -47.3492 14.8070 83.9716 0 -1364.1298521 6.041E-9 6.019E-5 -4.1650726,6.186757,-2.0216845,5.3103694,9.1157171,-1.0420597 C01 [X(C17H9Br1O4S1)] -2.2896412 1.1844044 0.5457783 @ 0.000002622 0.000002024 -0.000001744 0.000140000 0.000260941 -0.000324030 0.000008630 -0.000025472 0.000010284 0.000084261 0.000006618 0.000196230 0.000026450 -0.000058347 -0.000052937 -0.000112605 -0.000224344 0.000084408 0.000014133 -0.000012715 -0.000003800 -0.000010446 0.000004119 0.000006743 0.000012534 -0.000018427 0.000030484 -0.000002068 -0.000007562 0.000010913 -0.000023809 0.000010352 0.000002194 0.000015758 0.000024883 -0.000001464 0.000012603 0.000000840 -0.000039027 0.000008164 0.000010130 0.000002814 0.000005362 0.000006970 -0.000010376 -0.000019553 0.000028856 -0.000010483 -0.000069372 0.000027433 0.000038223 0.000025089 0.000003055 0.000006709 -0.000048224 -0.000020298 0.000006600 -0.000015732 0.000034229 -0.000000334 0.000042574 -0.000036456 0.000006690 0.000006465 0.000009693 0.000001992 -0.000004403 -0.000024001 -0.000002319 -0.000004211 -0.000011618 -0.000006138 -0.000000364 0.000000688 -0.000003793 0.000004906 0.000000582 0.000000616 -0.000001817 -0.000004478 -0.000001041 -0.000004636 -0.000017624 0.000001016 -0.000017868 0.000019076 0.000002147 0.000002437 0.000007729 -0.000002036 -0.000008099 -0.000003170 0.000002312 -0.000068779 0.000006296 0.000049149 380.1484999999998 AuxInfo=1/0/N:23,20,18,21,16,15,22,14,17,9,8,12,10,11,19,7,13,1,3,4,5,6,2/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1,22.1/rA:32BrSO1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s2;;s7;s8;s7;s9;s7;s3s10s11;s11;s8;s9;s2s14;s10;s1s12;s12;s16s17;s15s19;s18s20;s14;s15;s16;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000153078 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C17H9BrO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.1484999999998 0 1 AuxInfo=1/0/N:23,20,18,21,16,15,22,14,17,9,8,12,10,11,19,7,13,1,3,4,5,6,2/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1,22.1/rA:32BrSO1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s2;;s7;s8;s7;s9;s7;s3s10s11;s11;s8;s9;s2s14;s10;s1s12;s12;s16s17;s15s19;s18s20;s14;s15;s16;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23631.inp" -scrdir="/scratch/" chk=000153078-Freq.chk nprocshared=8 mem=21GB #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 000153078 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 79 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000363 0.000078 0.017500 0.005445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.995678e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1857.7267655627 257 595 257 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.1484999999998 AuxInfo=1/0/N:23,20,18,21,16,15,22,14,17,9,8,12,10,11,19,7,13,1,3,4,5,6,2/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1,22.1/rA:32BrSO1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s2;;s7;s8;s7;s9;s7;s3s10s11;s11;s8;s9;s2s14;s10;s1s12;s12;s16s17;s15s19;s18s20;s14;s15;s16;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.976269 0.000000 7.866186 5.407998 0.000000 11.324531 1.857568 5.789219 0.000000 11.658410 1.616324 5.164301 2.824293 0.000000 11.596847 1.618929 6.824164 2.830030 2.811403 0.000000 4.307307 6.976392 3.712400 7.385672 7.474023 7.879683 0.000000 4.816437 6.159868 4.223789 6.615932 6.910322 6.854742 1.443157 0.000000 6.295455 4.680874 3.709625 5.210268 5.480753 5.419988 2.526333 1.479103 0.000000 5.448430 6.639499 2.417764 7.031433 6.858920 7.770045 1.438931 2.510060 2.919267 0.000000 7.127063 4.140742 2.412931 4.675502 4.590310 5.237703 2.905078 2.518798 1.431869 2.541406 0.000000 2.966828 8.415298 4.900773 8.790592 8.921631 9.265649 1.453569 2.515628 3.863607 2.483444 4.358581 0.000000 6.814099 5.304778 1.273797 5.734650 5.412572 6.555253 2.547391 2.949998 2.553496 1.489330 1.492978 3.861538 0.000000 8.529098 2.823417 2.811219 3.478698 3.195977 4.102703 4.322687 3.825828 2.479781 3.826575 1.417884 5.776048 2.487913 0.000000 4.225732 7.018169 5.630973 7.456368 7.948339 7.460126 2.448514 1.407754 2.524893 3.776180 3.815790 2.851062 4.357209 5.003389 0.000000 7.146264 4.122383 4.863824 4.710134 5.249031 4.490005 3.843551 2.542648 1.426414 4.345378 2.450972 5.057386 3.837760 2.832838 2.982843 0.000000 9.104619 1.871867 4.201905 2.758804 2.878936 2.851808 5.143366 4.288182 2.809268 4.950620 2.409247 6.569709 3.760240 1.391810 5.186201 2.408765 0.000000 5.581128 7.792059 2.835217 8.132115 7.819852 9.014701 2.472932 3.795250 4.325412 1.406206 3.824247 2.847652 2.487326 4.973655 4.921331 5.751381 6.206212 0.000000 1.960451 9.016753 6.163349 9.395129 9.711327 9.666462 2.474799 2.857143 4.336230 3.783414 5.194872 1.436877 5.022104 6.586259 2.434043 5.239519 7.145023 4.283973 0.000000 3.259358 9.339715 5.088343 9.681267 9.660944 10.325650 2.488117 3.812543 5.014140 2.834418 5.200684 1.431021 4.323014 6.577638 4.281706 6.313847 7.552916 2.439840 2.520464 0.000000 8.532614 2.814506 5.082505 3.541074 4.105264 3.103453 4.996092 3.831747 2.469893 5.202476 2.835804 6.312205 4.328079 2.465734 4.386187 1.403452 1.408178 6.573182 6.609733 7.483490 0.000000 2.884007 8.418377 6.469400 8.819283 9.295314 8.875860 2.846073 2.472380 3.834623 4.284705 4.991093 2.471458 5.225900 6.277615 1.419225 4.402051 6.572546 5.130290 1.394898 3.793046 5.805409 0.000000 4.652106 9.072877 4.252463 9.396942 9.182602 10.218427 2.863460 4.306616 5.200467 2.452984 4.994381 2.464289 3.800674 6.250900 5.126673 6.602804 7.403562 1.417366 3.794243 1.399188 7.596251 4.935610 0.000000 9.226702 2.984523 2.451155 3.559961 2.813227 4.473042 4.933026 4.688910 3.462130 4.140186 2.170991 6.360262 2.661266 1.095141 5.954666 3.927782 2.189892 5.059444 7.322280 6.971968 3.467337 7.161257 6.430853 0.000000 5.032699 6.781072 6.281959 7.231923 7.873728 7.003512 3.452184 2.179941 2.768818 4.681952 4.189792 3.943217 5.024160 5.163824 1.093026 2.661169 5.048481 5.911929 3.403601 5.374118 4.005653 2.151232 6.201524 6.201689 0.000000 6.885704 4.958536 5.845438 5.494144 6.193498 5.048235 4.217096 2.785383 2.193784 5.003594 3.451270 5.212852 4.739282 3.925126 2.669187 1.092601 3.392250 6.394321 5.090215 6.574633 2.144235 4.022473 7.071818 5.020158 1.981018 0.000000 6.643436 7.793724 2.466351 8.108546 7.614509 9.129503 3.449974 4.657318 4.927395 2.148894 4.130656 3.942106 2.649275 5.047494 5.881178 6.325470 6.381553 1.094680 5.378109 3.439814 6.963241 6.191617 2.196816 4.893540 6.822296 7.085525 0.000000 2.748596 10.400713 6.158793 10.728979 10.746899 11.347012 3.474890 4.690811 5.987170 3.928487 6.268007 2.179780 5.417024 7.655550 4.918415 7.228364 8.596269 3.433576 2.751209 1.094070 8.453265 4.140004 2.166324 8.065466 5.987489 7.384387 4.349989 0.000000 9.273174 2.914689 6.146501 3.621390 4.389694 2.626633 5.981689 4.727286 3.469285 6.275922 3.929738 7.239156 5.421586 3.446098 5.056335 2.187140 2.176522 7.655261 7.397630 8.466874 1.094290 6.456756 8.647684 4.360279 4.471095 2.490597 8.057391 9.404167 0.000000 2.963203 9.137459 7.542963 9.528601 10.111235 9.447440 3.938750 3.453230 4.703696 5.377447 5.954896 3.461929 6.290418 7.180040 2.179867 5.033110 7.333354 6.198361 2.164003 4.681346 6.419331 1.092756 5.911489 8.112957 2.463011 4.443969 7.268193 4.847110 6.933757 0.000000 5.215501 9.972132 4.900598 10.269813 9.972462 11.174156 3.957673 5.400830 6.265493 3.441170 5.962575 3.454099 4.667616 7.152064 6.195161 7.676371 8.362825 2.180879 4.681459 2.164411 8.632253 5.910383 1.094224 7.220589 7.276429 8.164007 2.535229 2.495491 9.694671 6.836734 0.000000 12.322836 2.361771 6.544668 1.001685 2.996438 3.093850 8.359190 7.612258 6.199195 7.946694 5.613222 9.769380 6.608632 4.355438 8.453620 5.676668 3.659281 8.998939 10.393711 10.628972 4.453087 9.819465 10.291844 4.284367 8.208394 6.434143 8.904041 11.683217 4.410056 10.520645 11.133470 0.000000 C17H9BrO4S 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 0 380.1484999999998 AuxInfo=1/0/N:23,20,18,21,16,15,22,14,17,9,8,12,10,11,19,7,13,1,3,4,5,6,2/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1,22.1/rA:32BrSO1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s2;;s7;s8;s7;s9;s7;s3s10s11;s11;s8;s9;s2s14;s10;s1s12;s12;s16s17;s15s19;s18s20;s14;s15;s16;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5231352 0.0795938 0.0703920 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= 12720 NPrTT= 65114 LenC2= 10805 LenP2D= 34677. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 9.41D-05 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1363.46600919745 -1362.67650462191 0.789504575539 -1361.26424999799 1.412254623917 -1363.62231690587 -2.358066907875 -1363.58341913244 0.038897773427 -1364.06785405387 -0.484434921430 -1364.10924571318 -0.041391659309 -1364.11966378925 -0.010418076069 -1364.12698901463 -0.007325225386 -1364.12965885740 -0.002669842765 -1364.12982904992 -0.000170192518 -1364.12985777718 -0.000028727264 -1364.12986468723 -0.000006910045 -1364.12986623521 -0.000001547983 -1364.12986630532 -0.000000070113 -1364.12986633990 -0.000000034576 -1364.12986634604 -0.000000006140 -1364.12986634639 -0.000000000353 -1364.12986634642 -0.000000000031 -1364.12986634644 -0.000000000020 -1364.12986634641 0.000000000033 -1364.12986635 21 1.349688338049e+03 -6.907991720207e+03 2.336446750249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=558384683. IVT= 220775 IEndB= 220775 NGot= 2818572288 MDV= 2268774233 LenX= 2268774233 LenY= 2268707743 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571707 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=558173836. 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 97 vectors produced by pass 0 Test12= 1.46D-14 1.01D-09 XBig12= 1.68D+03 3.26D+01. AX will form 97 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.46D-14 1.01D-09 XBig12= 4.85D+02 3.92D+00. 96 vectors produced by pass 2 Test12= 1.46D-14 1.01D-09 XBig12= 1.87D+00 1.70D-01. 96 vectors produced by pass 3 Test12= 1.46D-14 1.01D-09 XBig12= 2.83D-03 1.09D-02. 92 vectors produced by pass 4 Test12= 1.46D-14 1.01D-09 XBig12= 1.19D-06 8.40D-05. 29 vectors produced by pass 5 Test12= 1.46D-14 1.01D-09 XBig12= 1.68D-10 1.22D-06. 3 vectors produced by pass 6 Test12= 1.46D-14 1.01D-09 XBig12= 2.63D-14 1.19D-08. 1 vectors produced by pass 7 Test12= 1.46D-14 1.01D-09 XBig12= 8.21D-17 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 510 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.695 -0.013 264.208 1.435 0.770 103.399 880.847 -54.056 712.849 21.072 -0.331 208.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2444S Fri Sep 1 13:16:42 2017 -88.32703 -18.80846 -18.79104 -18.79045 -18.76708 -10.00686 -9.99683 -9.98265 -9.96923 -9.96467 -9.96220 -9.96087 -9.95865 -9.95497 -9.95371 -9.95252 -9.95158 -9.95101 -9.94816 -9.94710 -9.94215 -9.94185 -7.91754 -5.93711 -5.93623 -5.93467 -1.00989 -0.96200 -0.92406 -0.90673 -0.85146 -0.83260 -0.80031 -0.78712 -0.75623 -0.73569 -0.72472 -0.71488 -0.69587 -0.65673 -0.63295 -0.61106 -0.59401 -0.58739 -0.56722 -0.52186 -0.52061 -0.49408 -0.48903 -0.48252 -0.47083 -0.45925 -0.45286 -0.43952 -0.42603 -0.42225 -0.41536 -0.41411 -0.41069 -0.39569 -0.38886 -0.38222 -0.38111 -0.37121 -0.36991 -0.36348 -0.35641 -0.33538 -0.33100 -0.32907 -0.32596 -0.29209 -0.28412 -0.28042 -0.27841 -0.27114 -0.27019 -0.26515 -0.26439 -0.26227 -0.25223 -0.22647 -0.22457 -0.14668 -0.12730 -0.10673 -0.08798 -0.07957 -0.07206 -0.05636 -0.04558 -0.01634 -0.00162 0.00773 0.02459 0.02508 0.04026 0.04130 0.04462 0.06512 0.06885 0.08527 0.09775 0.11407 0.12448 0.12998 0.13238 0.13413 0.14974 0.15906 0.16244 0.16833 0.17448 0.18433 0.19003 0.19593 0.20808 0.22433 0.22589 0.23228 0.24052 0.25003 0.25241 0.26055 0.26762 0.27027 0.27695 0.28068 0.28364 0.29659 0.29983 0.30861 0.31056 0.31332 0.31978 0.32272 0.32857 0.33758 0.33915 0.34413 0.34725 0.35004 0.35790 0.36076 0.36437 0.37843 0.38434 0.38812 0.38933 0.39280 0.39794 0.40483 0.41012 0.41563 0.42671 0.44566 0.44655 0.45512 0.46420 0.46661 0.47145 0.47536 0.49551 0.50961 0.51137 0.51425 0.52970 0.54130 0.54197 0.54518 0.55989 0.57723 0.58822 0.59050 0.60136 0.60519 0.61334 0.62139 0.62408 0.63627 0.65481 0.66015 0.68057 0.68277 0.71570 0.72237 0.73726 0.74685 0.77329 0.77968 0.78682 0.78991 0.80216 0.81365 0.83864 0.84693 0.86500 0.87847 0.90934 0.91609 0.93180 0.94207 0.95718 0.95908 0.97582 0.97815 0.99530 1.02267 1.04717 1.05265 1.05382 1.07483 1.11175 1.12538 1.14905 1.16948 1.17305 1.19240 1.21514 1.23202 1.26292 1.28275 1.30683 1.33240 1.38186 1.40195 1.43142 1.46663 1.58855 1.67630 5.00237 5.04335 5.07714 7.31861 8.06587 22.20359 22.40743 22.46171 22.49646 22.53995 22.56798 22.58414 22.59681 22.60915 22.65677 22.68402 22.69792 22.70394 22.72425 22.74284 22.76076 22.78278 41.34808 41.40565 41.44236 41.53986 191.55700 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 Br S O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H 0.050886 0.988340 -0.174571 -0.566534 -0.492141 -0.500707 0.048528 0.404861 0.304658 0.309075 0.203797 0.625679 -0.427102 -0.379346 -0.437091 -0.338956 -0.083048 -0.424616 -0.515584 -0.423278 -0.258584 -0.224016 -0.244377 0.332531 0.238373 0.239111 0.302182 0.259870 0.291640 0.257206 0.248339 0.384875 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br S O O O O C C C C C C C C C C C C C C C C C 0.050886 0.988340 -0.174571 -0.181659 -0.492141 -0.500707 0.048528 0.404861 0.304658 0.309075 0.203797 0.625679 -0.427102 -0.046815 -0.198718 -0.099845 -0.083048 -0.122434 -0.515584 -0.163409 0.033056 0.033190 0.003962 0.00000 2.39714448e+00 -9.42053887e-01 5.55184076e-01 4.52695006e+02 -1.32192259e-02 2.64207912e+02 1.43454372e+00 7.70110232e-01 1.03398941e+02 -3.7725 0.0008 0.0017 0.0019 2.2021 5.3607 23.7508 29.9371 52.7541 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7257 29.9356 52.7521 73.2077 80.6673 121.7952 141.1802 157.5568 165.5716 171.0075 176.9056 209.2425 218.9512 254.4023 264.3146 293.9666 318.0142 329.8902 365.9209 374.5686 386.9583 418.4853 423.6934 453.1257 455.6076 469.1510 475.3040 529.4647 537.9276 557.5545 575.8787 613.2822 621.5028 643.1437 652.3075 680.7117 728.5378 782.1312 787.0738 789.0726 817.7693 835.5245 841.3352 853.7183 884.3673 926.9954 931.6158 963.4121 966.5481 968.3014 986.4489 991.4380 1016.6636 1037.6160 1048.2897 1062.2592 1079.8843 1100.0971 1134.0809 1176.4642 1186.6265 1198.1199 1219.1880 1251.4093 1278.9629 1309.9763 1345.8651 1375.2770 1388.2928 1399.0001 1412.7360 1427.6139 1449.1397 1470.4352 1512.8079 1537.3214 1568.7695 1575.7103 1585.2454 1602.8190 1618.0612 3147.3986 3154.5387 3155.7789 3159.7009 3161.4761 3174.2933 3175.4011 3181.3181 3479.8465 9.2941 8.7410 7.1985 6.6524 11.2742 5.3419 12.4791 6.1543 12.4974 1.9147 4.0873 4.4484 4.7706 6.8953 6.1498 4.7279 8.2443 8.0226 7.6424 5.4899 8.7747 8.0316 5.0675 3.7503 6.4363 3.4939 8.2094 7.7498 6.8452 7.2223 6.1660 5.9803 4.8976 3.1529 7.3452 8.4385 3.4139 2.5397 5.4614 7.5570 1.8213 10.6785 1.3617 1.7844 6.3597 2.0996 7.0552 1.4508 1.5086 12.4361 1.4088 2.0955 1.5020 4.2942 1.2086 2.5686 2.0852 2.8907 1.7662 1.4872 1.9719 1.4482 1.5881 1.5069 3.1335 2.0234 3.2559 3.4634 4.2585 7.6989 4.5937 5.0450 2.4220 2.9020 5.2827 8.4732 7.1677 7.4104 5.8720 7.5286 7.7382 1.0870 1.0922 1.0891 1.0919 1.0886 1.0992 1.0962 1.0951 1.0661 0.0031 0.0046 0.0118 0.0210 0.0432 0.0467 0.1465 0.0900 0.2019 0.0330 0.0754 0.1148 0.1347 0.2629 0.2531 0.2407 0.4912 0.5144 0.6029 0.4538 0.7741 0.8287 0.5360 0.4537 0.7872 0.4531 1.0927 1.2800 1.1670 1.3228 1.2048 1.3252 1.1146 0.7684 1.8414 2.3038 1.0676 0.9153 1.9934 2.7723 0.7176 4.3922 0.5679 0.7662 2.9306 1.0630 3.6077 0.7934 0.8304 6.8700 0.8077 1.2136 0.9147 2.7240 0.7825 1.7077 1.4327 2.0612 1.3384 1.2128 1.6359 1.2249 1.3908 1.3904 3.0199 2.0458 3.4748 3.8595 4.8358 8.8780 5.4017 6.0581 2.9968 3.6969 7.1232 11.7985 10.3932 10.8404 8.6942 11.3954 11.9366 6.3442 6.4039 6.3904 6.4230 6.4107 6.5259 6.5123 6.5300 7.6064 1.3246 0.4300 3.5792 0.1668 0.2781 2.0355 0.1791 3.4898 0.2669 44.3953 3.3724 20.4167 9.0171 24.4290 2.0828 52.8690 8.7812 13.5905 36.5102 9.7537 3.0666 32.9870 8.6756 5.9240 21.9031 0.2782 11.6414 75.0415 28.1129 13.1845 106.8955 3.0361 0.1267 14.5478 10.6358 10.1793 0.9677 6.3526 2.3581 19.7354 43.0542 117.7426 41.3640 34.3538 3.8512 0.0665 1.3954 7.1443 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