Gaussian 09 GINC-KIMIK2023 CBGUSER 000235389 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.08409999999975 0 1 AuxInfo=1/0/N:21,15,20,13,14,18,19,10,11,16,17,7,12,5,6,8,9,1,3,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.1,20.1/rA:36BrOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s2s4s5;s7;s7;s8;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s2;s5;s6;s10;s11;s13;s14;s16;s17;s15;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24754.inp" -scrdir="/scratch/" chk=000235389.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 000235389 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 79 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 1 1 1 1 1 1 78.9183361 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 5 5 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 21 6 9 21 8 9 6 7 9 22 8 23 10 11 12 13 24 14 25 16 17 15 26 15 27 30 18 28 19 29 20 31 20 32 33 34 35 36 1.9708 1.3799 1.4535 1.2102 1.2036 1.5328 1.5146 1.5229 1.134 1.5346 1.1164 1.4025 1.4021 1.49 1.3973 1.0922 1.397 1.0926 1.4021 1.4056 1.3986 1.0893 1.3988 1.089 1.0887 1.3974 1.0909 1.3964 1.0934 1.3992 1.0893 1.3987 1.0893 1.0901 1.0947 1.0953 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 6 7 7 9 1 1 1 5 5 8 5 5 10 3 3 6 2 2 4 7 7 13 7 7 14 8 8 16 10 10 15 11 11 15 13 13 14 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 2 2 2 34 34 35 2 5 5 5 5 5 5 6 6 6 6 6 6 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 21 21 21 21 7 9 22 9 22 22 5 8 23 8 23 23 10 11 11 6 12 12 4 5 5 13 24 24 14 25 25 16 17 17 15 26 26 15 27 27 14 30 30 18 28 28 19 29 29 20 31 31 20 32 32 19 33 33 34 35 36 35 36 36 116.6214 110.3227 111.6046 108.5036 110.8141 109.2277 106.2354 109.967 106.3652 106.4363 111.3168 110.1327 112.4244 119.0437 121.0032 119.9463 120.3874 122.5342 117.0493 122.2766 109.8096 127.912 119.8722 120.0932 120.0314 119.9036 120.0036 120.0921 122.8612 117.363 119.7689 120.1872 119.7661 120.0467 120.1784 119.8208 120.0007 119.9097 120.0406 120.0497 119.8808 120.8451 119.2681 120.1447 119.4223 120.4322 120.212 119.8202 119.9676 119.9204 119.9514 120.1274 120.066 119.9518 119.9818 108.5406 110.2557 102.7657 110.8262 111.9677 112.1481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 9 9 9 7 7 7 9 9 9 22 22 22 6 6 9 9 22 22 6 6 7 7 22 22 1 1 5 5 23 23 5 5 11 11 5 5 10 10 3 3 6 6 7 7 24 24 7 7 25 25 8 8 17 17 8 8 16 16 10 10 26 26 11 11 27 27 12 12 28 28 12 12 29 29 16 16 31 31 17 17 32 32 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 5 34 35 36 1 8 23 1 8 23 1 8 23 10 11 10 11 10 11 2 4 2 4 2 4 3 12 3 12 3 12 13 24 13 24 14 25 14 25 16 17 16 17 15 26 15 26 15 27 15 27 18 28 18 28 19 29 19 29 14 30 14 30 13 30 13 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 3.5122 -176.9402 73.2326 -48.3337 -168.0462 173.7978 -68.5846 56.8083 50.1403 167.7579 -66.8492 -66.5801 51.0375 176.4304 101.1498 -77.9022 -134.736 46.212 -18.0332 162.9149 41.4298 -139.055 -81.9493 97.5659 159.5188 -20.966 88.1297 -93.7843 -31.6473 146.4387 -155.7535 22.3325 -179.6111 -0.2626 -0.5489 178.7996 179.5852 -0.7246 0.5417 -179.7681 -151.4131 27.6314 30.5454 -150.4102 0.1888 -179.7627 -179.1601 0.8884 -0.1742 179.7329 -179.8641 0.0429 179.6526 0.5437 0.6303 -178.4786 179.9183 -0.4051 -1.0064 178.6702 0.1788 -179.7993 -179.8698 0.1521 -0.1862 179.7919 179.9069 -0.115 0.0918 -179.7469 179.2147 -0.624 0.6567 -179.6765 -179.0166 0.6502 -0.4442 179.7858 179.3942 -0.3758 0.0686 179.8385 -179.5976 0.1723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 216 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 36 36 36 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= 12090 NPrTT= 61546 LenC2= 10857 LenP2D= 34876. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 8.42D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00312 0.00463 0.00583 0.00854 0.00979 0.01519 0.01755 0.01974 0.02036 0.02068 0.02075 0.02090 0.02096 0.02103 0.02106 0.02110 0.02111 0.02112 0.02113 0.02117 0.02118 0.02119 0.02123 0.02145 0.03375 0.03754 0.04442 0.04905 0.05532 0.06146 0.06580 0.10201 0.10564 0.10716 0.13016 0.15907 0.15930 0.15984 0.15994 0.15999 0.16000 0.16000 0.16001 0.16002 0.16011 0.16030 0.16073 0.16441 0.17740 0.18325 0.20065 0.21972 0.21999 0.22003 0.22014 0.23400 0.23445 0.23652 0.23914 0.24804 0.25088 0.25511 0.26137 0.26577 0.27524 0.28943 0.30220 0.30597 0.31662 0.32224 0.32749 0.34230 0.34307 0.34309 0.34438 0.34481 0.34664 0.34748 0.34813 0.34891 0.34895 0.34913 0.34942 0.35047 0.35804 0.39169 0.41514 0.41682 0.41807 0.42117 0.45256 0.45421 0.45643 0.45835 0.45865 0.46018 0.46114 0.47677 0.50091 0.85541 1.01180 RFO step: Lambda=-2.18431192D-08. 1 2 0.00050067 0.00000035 0.00000034 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.89760 2.64547 2.80402 2.39158 2.35780 2.90979 2.91441 2.89280 2.08273 2.91284 2.07549 2.67720 2.68190 2.82893 2.66852 2.06921 2.66953 2.07049 2.68716 2.68879 2.67258 2.07033 2.67177 2.07083 2.07064 2.66547 2.06880 2.65981 2.06910 2.67311 2.06961 2.67662 2.06970 2.07063 2.08374 2.08371 2.07657 2.01468 1.91586 1.96934 1.89242 1.92827 1.89609 1.85945 1.92483 1.82687 1.79985 1.96660 1.94540 1.98823 2.08311 2.11896 2.08108 2.08007 2.12063 2.08240 2.14878 1.94853 2.18533 2.10120 2.08476 2.09712 2.09949 2.09001 2.09348 2.14992 2.05356 2.07970 2.09821 2.08908 2.09589 2.09864 2.08992 2.09461 2.08773 2.09746 2.09799 2.09864 2.10768 2.07649 2.10322 2.06157 2.11839 2.09736 2.09165 2.09416 2.09410 2.09425 2.09483 2.09331 2.09417 2.09570 1.91695 1.92265 1.83072 1.90872 1.94025 1.94347 0.03044 3.13822 1.05884 -1.04464 -3.13786 3.10408 -1.14479 1.11584 0.94515 2.97947 -1.04308 -1.11025 0.92407 -3.09849 1.98079 -1.15171 -2.11964 1.03105 -0.08580 3.06489 0.75902 -2.41723 -1.39303 1.71391 2.83370 -0.34255 1.64245 -1.51224 -0.44942 2.67909 -2.68784 0.44066 -3.13869 -0.01269 -0.00600 3.12001 3.13356 -0.02978 0.00105 3.12090 -3.04103 0.10052 0.11397 -3.02767 0.00636 -3.13931 -3.11953 0.01798 0.00355 3.14006 -3.11626 0.02025 -3.13918 0.03184 0.00246 -3.10970 3.13448 -0.00606 -0.00716 3.13549 -0.00172 3.14000 -3.13922 0.00251 -0.00322 3.13825 -3.13971 0.00175 0.00428 -3.13315 3.11696 -0.02047 0.00510 -3.13705 -3.13758 0.00345 -0.00639 3.13837 3.13104 -0.00739 0.00170 3.14012 -3.13933 -0.00091 0.00003 -0.00007 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00020 -0.00008 0.00005 0.00007 0.00001 0.00004 -0.00004 0.00001 -0.00002 -0.00010 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00006 -0.00005 -0.00001 0.00008 0.00002 0.00003 -0.00005 -0.00006 -0.00011 0.00005 0.00001 0.00014 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00009 -0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00012 0.00000 0.00001 0.00006 -0.00001 0.00006 0.00003 0.00012 0.00183 0.00184 0.00176 0.00002 -0.00006 0.00018 -0.00001 -0.00009 0.00016 0.00000 -0.00008 0.00016 0.00001 -0.00001 -0.00004 -0.00006 0.00005 0.00003 -0.00004 0.00007 0.00002 0.00012 -0.00006 0.00004 -0.00002 -0.00005 0.00006 0.00003 -0.00012 -0.00015 0.00001 0.00005 0.00002 0.00007 0.00000 -0.00002 -0.00002 -0.00004 0.00024 0.00019 0.00027 0.00022 -0.00001 0.00002 -0.00005 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00005 -0.00002 0.00000 0.00004 0.00001 0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00004 0.00004 0.00000 0.00000 0.00005 0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00016 -0.00011 -0.00001 -0.00002 -0.00003 -0.00004 -0.00002 0.00005 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00007 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00008 -0.00007 0.00000 0.00009 0.00005 0.00001 -0.00010 -0.00006 -0.00010 0.00005 0.00001 0.00018 0.00002 -0.00001 -0.00001 -0.00002 -0.00006 0.00008 0.00012 -0.00006 -0.00007 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00010 0.00001 -0.00006 0.00008 0.00001 0.00005 0.00012 0.00011 0.00151 0.00147 0.00144 0.00005 -0.00007 0.00023 0.00003 -0.00009 0.00021 0.00007 -0.00005 0.00024 -0.00004 0.00000 -0.00012 -0.00008 -0.00003 0.00001 0.00010 0.00010 0.00018 0.00018 0.00007 0.00006 -0.00011 -0.00025 0.00003 -0.00011 -0.00019 -0.00033 0.00001 0.00007 -0.00004 0.00003 0.00000 -0.00004 0.00004 0.00001 0.00034 0.00025 0.00048 0.00039 0.00002 0.00003 -0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00000 -0.00009 0.00002 0.00001 0.00012 -0.00003 0.00008 -0.00012 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00009 0.00006 -0.00001 -0.00004 0.00014 0.00008 0.00002 -0.00003 -0.00008 -0.00003 -0.00005 -0.00001 -0.00004 -0.00008 0.00002 -0.00003 3.89796 2.64527 2.80407 2.39164 2.35778 2.90979 2.91435 2.89285 2.08272 2.91269 2.07548 2.67722 2.68190 2.82896 2.66852 2.06922 2.66954 2.07049 2.68718 2.68879 2.67260 2.07033 2.67178 2.07084 2.07064 2.66546 2.06879 2.65982 2.06910 2.67313 2.06962 2.67662 2.06971 2.07064 2.08374 2.08371 2.07656 2.01468 1.91578 1.96927 1.89242 1.92837 1.89614 1.85946 1.92473 1.82681 1.79975 1.96664 1.94541 1.98841 2.08313 2.11895 2.08107 2.08005 2.12057 2.08249 2.14890 1.94847 2.18527 2.10120 2.08476 2.09711 2.09950 2.09003 2.09346 2.14995 2.05354 2.07970 2.09821 2.08909 2.09588 2.09863 2.08992 2.09462 2.08774 2.09745 2.09800 2.09865 2.10766 2.07651 2.10322 2.06159 2.11838 2.09735 2.09167 2.09416 2.09410 2.09425 2.09483 2.09332 2.09418 2.09569 1.91685 1.92265 1.83066 1.90880 1.94026 1.94352 0.03056 3.13833 1.06035 -1.04317 -3.13642 3.10412 -1.14486 1.11607 0.94519 2.97939 -1.04287 -1.11019 0.92401 -3.09824 1.98074 -1.15171 -2.11976 1.03097 -0.08583 3.06490 0.75912 -2.41713 -1.39285 1.71408 2.83376 -0.34249 1.64233 -1.51249 -0.44939 2.67898 -2.68803 0.44033 -3.13868 -0.01262 -0.00603 3.12003 3.13356 -0.02982 0.00110 3.12091 -3.04068 0.10076 0.11445 -3.02728 0.00638 -3.13928 -3.11957 0.01795 0.00352 3.14002 -3.11625 0.02025 -3.13927 0.03186 0.00247 -3.10959 3.13445 -0.00598 -0.00728 3.13547 -0.00173 3.14000 -3.13924 0.00249 -0.00320 3.13825 -3.13970 0.00176 0.00436 -3.13309 3.11695 -0.02051 0.00524 -3.13697 -3.13756 0.00342 -0.00646 3.13834 3.13099 -0.00740 0.00166 3.14005 -3.13932 -0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000008 0.003027 0.000501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.191466e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 5 5 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 21 6 9 21 8 9 6 7 9 22 8 23 10 11 12 13 24 14 25 16 17 15 26 15 27 30 18 28 19 29 20 31 20 32 33 34 35 36 2.0625 1.3999 1.4838 1.2656 1.2477 1.5398 1.5422 1.5308 1.1021 1.5414 1.0983 1.4167 1.4192 1.497 1.4121 1.095 1.4127 1.0957 1.422 1.4228 1.4143 1.0956 1.4138 1.0958 1.0957 1.4105 1.0948 1.4075 1.0949 1.4146 1.0952 1.4164 1.0952 1.0957 1.1027 1.1027 1.0989 -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 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 9 6 6 6 7 7 9 1 1 1 5 5 8 5 5 10 3 3 6 2 2 4 7 7 13 7 7 14 8 8 16 10 10 15 11 11 15 13 13 14 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 2 2 2 34 34 35 2 5 5 5 5 5 5 6 6 6 6 6 6 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 21 21 21 21 7 9 22 9 22 22 5 8 23 8 23 23 10 11 11 6 12 12 4 5 5 13 24 24 14 25 25 16 17 17 15 26 26 15 27 27 14 30 30 18 28 28 19 29 29 20 31 31 20 32 32 19 33 33 34 35 36 35 36 36 115.4328 109.7707 112.8348 108.4275 110.482 108.6379 106.5387 110.2847 104.6722 103.1237 112.6776 111.4631 113.9171 119.3533 121.4077 119.2369 119.1795 121.5031 119.313 123.1159 111.6425 125.2104 120.3899 119.4478 120.1562 120.2918 119.7487 119.9477 123.1814 117.6606 119.158 120.2187 119.6953 120.0856 120.2433 119.7436 120.0125 119.6182 120.1757 120.2061 120.2434 120.7614 118.9741 120.5058 118.1195 121.3747 120.1698 119.843 119.9868 119.9831 119.9919 120.025 119.9381 119.9872 120.0745 109.833 110.1596 104.8925 109.3615 111.1682 111.3524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 9 9 9 7 7 7 9 9 9 22 22 22 6 6 9 9 22 22 6 6 7 7 22 22 1 1 5 5 23 23 5 5 11 11 5 5 10 10 3 3 6 6 7 7 24 24 7 7 25 25 8 8 17 17 8 8 16 16 10 10 26 26 11 11 27 27 12 12 28 28 12 12 29 29 16 16 31 31 17 17 32 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 5 34 35 36 1 8 23 1 8 23 1 8 23 10 11 10 11 10 11 2 4 2 4 2 4 3 12 3 12 3 12 13 24 13 24 14 25 14 25 16 17 16 17 15 26 15 26 15 27 15 27 18 28 18 28 19 29 19 29 14 30 14 30 13 30 13 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 1.744 179.807 60.6671 -59.8533 -179.7859 177.8504 -65.5917 63.9329 54.1532 170.7112 -59.7643 -63.6128 52.9452 -177.5303 113.4907 -65.988 -121.4464 59.0748 -4.9161 175.6052 43.4887 -138.497 -79.8147 98.1996 162.3589 -19.6269 94.1052 -86.6448 -25.7496 153.5004 -154.0019 25.2481 -179.8336 -0.7269 -0.3435 178.7633 179.5396 -1.7062 0.0603 178.8145 -174.238 5.7593 6.53 -173.4727 0.3646 -179.8693 -178.7359 1.0303 0.2033 179.912 -178.5484 1.1603 -179.8619 1.8244 0.1408 -178.1729 179.5924 -0.3472 -0.4102 179.6502 -0.0986 179.9089 -179.8638 0.1437 -0.1843 179.8082 -179.8922 0.1003 0.245 -179.5163 178.5887 -1.1726 0.2923 -179.7398 -179.7701 0.1978 -0.3658 179.8154 179.3951 -0.4236 0.0973 179.9159 -179.8705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.08409999999975 AuxInfo=1/0/N:21,15,20,13,14,18,19,10,11,16,17,7,12,5,6,8,9,1,3,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.1,20.1/rA:36BrOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s2s4s5;s7;s7;s8;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s2;s5;s6;s10;s11;s13;s14;s16;s17;s15;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.222194 0.000000 3.440633 4.931689 0.000000 3.846638 2.264231 5.002329 0.000000 2.880335 2.376453 2.811123 2.453657 0.000000 1.970770 2.733008 2.387195 3.601091 1.532764 0.000000 4.259321 3.093422 3.286052 3.332224 1.514596 2.501185 0.000000 2.818386 4.246888 1.210235 4.844487 2.532708 1.534624 3.070062 0.000000 3.118859 1.379895 4.241091 1.203645 1.522863 2.527324 2.500459 3.877440 0.000000 5.169667 4.460160 3.182756 4.280311 2.514697 3.419384 1.402541 3.404492 3.670955 0.000000 4.970515 3.011046 4.475544 3.844105 2.539205 3.233317 1.402098 3.996199 2.969823 2.428231 0.000000 3.650608 5.132109 2.371593 6.143255 3.824603 2.579721 4.099188 1.490023 5.074833 4.406609 4.699413 0.000000 6.467229 5.443422 4.325294 5.394257 3.802719 4.615704 2.423191 4.507082 4.814780 1.397322 2.798437 5.230814 0.000000 6.309357 4.339677 5.345977 5.055966 3.818775 4.479773 2.422905 4.967765 4.305546 2.798716 1.396991 5.478871 2.421510 0.000000 6.956863 5.396813 5.286801 5.721302 4.313585 5.051491 2.799159 5.184689 5.072597 2.423641 2.423372 5.717534 1.398625 1.398767 0.000000 3.640854 5.181469 3.599764 6.576196 4.492652 3.029409 4.906743 2.540333 5.456570 5.493978 5.242465 1.402113 6.304335 6.086781 6.573763 0.000000 4.984297 6.341269 2.847719 7.218450 4.798290 3.798005 4.755585 2.474078 6.183736 4.686203 5.357475 1.405581 5.241546 5.847672 5.798008 2.428698 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0.85421 0.10234 0.19569 0.12511 1.17438 0.81397 0.75530 0.55414 0.89502 0.84547 0.87755 0.07566 0.18143 0.20154 1.17438 0.81408 0.75495 0.51936 0.89899 0.84806 0.87645 0.02667 0.14603 0.19376 1.17438 0.81411 0.75577 0.51979 0.90578 0.85290 0.86494 0.07931 0.18201 0.07970 1.17441 0.81411 0.75946 0.52041 0.91666 0.83303 0.86187 0.15980 0.09903 0.08843 1.17433 0.81431 0.75347 0.66565 0.85624 0.91715 0.87635 0.12323 0.16384 0.15732 0.49389 0.19462 0.50341 0.15137 0.51499 0.21841 0.51422 0.21289 0.51880 0.24763 0.51926 0.25101 0.51672 0.22300 0.51261 0.21981 0.51910 0.24698 0.51820 0.24430 0.51810 0.24372 0.51793 0.24387 0.51392 0.23667 0.51171 0.24100 0.51577 0.25628 -2.4295 -1.9393 4.2241 5.2446 -126.1640 -124.5768 -125.7509 0.9082 5.7206 10.0139 -0.6667 0.9204 -0.2537 0.9082 5.7206 10.0139 -142.4464 -97.9030 11.6315 1.3750 -33.7598 53.8693 10.8234 -25.6783 4.8698 0.0796 -4829.7150 -2762.5330 -1036.4253 151.2966 -68.1613 32.5152 -124.4073 -101.1418 -107.2383 -1348.8238 -920.5595 -619.9029 61.8831 8.1214 26.2935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.08409999999975 AuxInfo=1/0/N:21,15,20,13,14,18,19,10,11,16,17,7,12,5,6,8,9,1,3,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.1,20.1/rA:36BrOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s2s4s5;s7;s7;s8;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s2;s5;s6;s10;s11;s13;s14;s16;s17;s15;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.474670 0.000000 3.564353 5.039679 0.000000 3.986777 2.329175 5.056954 0.000000 2.971030 2.425672 2.825865 2.470344 0.000000 2.062522 2.832301 2.424824 3.650985 1.539795 0.000000 4.378318 3.131607 3.209431 3.365983 1.542240 2.521114 0.000000 2.870616 4.344418 1.265569 4.908134 2.564576 1.541407 3.078341 0.000000 3.263839 1.399923 4.295546 1.247692 1.530803 2.558087 2.524689 3.926376 0.000000 5.339894 4.463692 3.255838 4.157673 2.554924 3.557386 1.416712 3.619252 3.621435 0.000000 5.067199 3.113481 4.273243 4.065357 2.583380 3.161225 1.419200 3.835548 3.110688 2.446475 0.000000 3.633425 5.274658 2.413024 6.238930 3.907313 2.622284 4.216069 1.497007 5.159171 4.771713 4.612535 0.000000 6.648501 5.461513 4.338161 5.319240 3.860150 4.745416 2.454640 4.681348 4.800764 1.412121 2.824328 5.590150 0.000000 6.430798 4.429479 5.142602 5.250305 3.879216 4.454831 2.456058 4.847387 4.430409 2.823750 1.412654 5.450858 2.444488 0.000000 7.119920 5.452631 5.175264 5.787500 4.382686 5.115054 2.840623 5.211243 5.134144 2.450418 2.450809 5.895777 1.414269 1.413838 0.000000 3.746745 5.213163 3.709380 6.625074 4.495881 3.037215 4.868879 2.567708 5.460983 5.701272 4.937209 1.421983 6.477220 5.812439 6.529686 0.000000 4.860496 6.615684 2.827103 7.400283 5.003623 3.903985 5.110176 2.498633 6.381153 5.332837 5.557925 1.422847 5.963276 6.160463 6.352045 2.453177 0.000000 5.013500 6.498057 4.867803 8.020411 5.888281 4.446390 6.141357 3.849755 6.843168 6.900384 6.071649 2.456015 7.528096 6.772499 7.472378 1.410504 2.825761 0.000000 5.892539 7.666044 4.234002 8.669136 6.282036 5.076408 6.330849 3.803461 7.595007 6.595851 6.582007 2.457398 7.086730 7.068592 7.312957 2.830319 1.407513 2.450914 0.000000 5.958907 7.617815 5.080442 8.943814 6.657429 5.297348 6.776226 4.333441 7.796387 7.289469 6.807124 2.837634 7.798576 7.344852 7.826501 2.448661 2.445379 1.414551 1.416404 0.000000 4.468858 1.483826 6.467782 2.735007 3.795090 4.256411 4.456547 5.789178 2.438376 5.715607 4.306798 6.682866 6.635241 5.472402 6.536741 6.487643 8.051431 7.706623 9.059310 8.910243 0.000000 3.132855 3.317135 2.533530 2.588493 1.102133 2.158371 2.163247 2.736150 2.125698 2.597756 3.466766 4.220416 4.007934 4.618678 4.837923 5.040988 5.137379 6.426754 6.500788 7.054305 4.544408 0.000000 2.547342 2.550302 3.316993 4.050211 2.194275 1.098304 2.813439 2.225957 2.830694 4.051868 2.928184 2.781602 5.052217 4.203842 5.118512 2.709043 4.160146 4.046918 5.130517 5.086904 3.931114 3.085127 0.000000 5.267783 4.935175 2.940046 4.203166 2.739084 3.753520 2.175169 3.639230 3.861753 1.094981 3.437579 4.919233 2.178672 3.918597 3.442920 6.009564 5.369673 7.235131 6.710470 7.539064 6.170779 2.318817 4.488545 0.000000 4.781623 2.477958 4.739063 4.021040 2.790735 3.082351 2.181219 4.042064 2.956504 3.439862 1.095655 4.678325 3.919815 2.177473 3.442329 4.695523 5.797159 5.807673 6.725432 6.731592 3.587661 3.841144 2.523395 4.343204 0.000000 7.458718 6.473998 4.826160 6.092689 4.728477 5.624984 3.444171 5.382294 5.700965 2.174205 3.919888 6.275445 1.095569 3.439045 2.180336 7.282798 6.452381 8.283958 7.560506 8.408453 7.627898 4.678726 6.030829 2.504990 5.015365 0.000000 7.112967 4.874620 6.073002 5.984764 4.757025 5.187172 3.446649 5.640193 5.140169 3.919583 2.175426 6.056923 3.438873 1.095838 2.179386 6.209174 6.777296 7.032934 7.534068 7.651417 5.756892 5.591770 4.735792 5.014419 2.503357 4.346874 0.000000 3.215349 4.408172 4.071973 6.027214 4.154787 2.689815 4.685022 2.818767 4.852460 5.734277 4.652302 2.193846 6.592697 5.674215 6.570345 1.094760 3.452817 2.164267 3.924719 3.433115 5.576948 4.836426 2.097761 6.105988 4.199414 7.496299 6.016352 0.000000 5.201820 6.949750 2.461039 7.411188 5.031439 4.189909 5.066272 2.658386 6.502460 5.008028 5.712806 2.166070 5.611182 6.243283 6.201917 3.434939 1.094920 3.920394 2.187384 3.447347 8.413537 4.961873 4.663034 4.877095 6.132044 5.941130 6.976161 4.346373 0.000000 8.195807 6.459898 6.120386 6.808216 5.478398 6.174340 3.936357 6.188497 6.195101 3.443499 3.444083 6.755538 2.181439 2.181377 1.095734 7.366650 7.082832 8.195075 7.936000 8.456070 7.474062 5.911001 6.129608 4.348642 4.347645 2.514245 2.513243 7.462029 6.908311 0.000000 5.476958 6.779533 5.837968 8.506480 6.536912 5.082881 6.823733 4.737872 7.316119 7.707317 6.599182 3.447235 8.320630 7.302494 8.138545 2.174030 3.920925 1.095193 3.443451 2.179218 7.850189 7.169121 4.509620 8.111801 6.175888 9.136020 7.432125 2.485906 5.015532 8.840807 0.000000 6.858240 8.677491 4.883582 9.568949 7.157012 6.039786 7.121995 4.671158 8.530862 7.216062 7.413325 3.449073 7.597916 7.779920 7.872620 3.925557 2.172976 3.443478 1.095239 2.181335 10.092014 7.286485 6.162091 7.265886 7.648772 7.941382 8.252618 5.019925 2.525088 8.405542 4.348568 0.000000 6.959188 8.602007 6.151629 10.007629 7.736023 6.367789 7.815885 5.429062 8.847550 8.316810 7.766200 3.933365 8.748760 8.222120 8.705502 3.440491 3.438097 2.179667 2.182275 1.095732 9.853874 8.149229 6.097859 8.587840 7.658853 9.332966 8.442708 4.333928 4.356298 9.262500 2.509592 2.513537 0.000000 4.256717 2.127873 6.694051 2.731413 4.141038 4.537065 5.085456 6.064364 2.727047 6.286850 5.168584 7.003306 7.338388 6.409722 7.396347 6.824907 8.379441 8.060668 9.410711 9.272781 1.102666 4.701370 4.369937 6.578700 4.515396 8.285115 6.777447 5.896958 8.721698 8.375121 8.201539 10.445848 10.224697 0.000000 5.334910 2.131980 6.941673 2.703433 4.140813 4.910982 4.555036 6.396597 2.726128 5.676178 4.365456 7.389500 6.471018 5.363035 6.340699 7.310257 8.706409 8.551328 9.768172 9.701735 1.102654 4.820345 4.664044 6.160662 3.790740 7.416612 5.628013 6.461336 8.981192 7.212343 8.743139 10.768848 10.661959 1.799417 0.000000 4.901452 2.060916 7.016520 3.800412 4.485631 4.676975 5.024642 6.184964 3.319044 6.362593 4.608683 6.868850 7.182477 5.690867 6.899382 6.455041 8.262038 7.549115 9.139095 8.826988 1.098872 5.355004 4.107509 6.925476 3.699436 8.224446 5.787175 5.471102 8.746453 7.780658 7.547490 10.199140 9.699271 1.816175 1.818163 0.000000 0.2862268 0.2100016 0.1477066 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= 236 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12090 NPrTT= 61546 LenC2= 10770 LenP2D= 34463. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 9.42D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 236 236 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -894.343928841086 -894.266135446061 0.077793395024 -894.558335884196 -0.292200438135 -894.551505742645 0.006830141551 -894.670145153625 -0.118639410980 -894.697905671004 -0.027760517379 -894.698831732978 -0.000926061974 -894.699083171781 -0.000251438802 -894.699109137713 -0.000025965932 -894.699111017042 -0.000001879329 -894.699111163041 -0.000000145999 -894.699111196178 -0.000000033137 -894.699111198244 -0.000000002066 -894.699111198756 -0.000000000512 -894.699111198766 -0.000000000010 -894.699111198812 -0.000000000046 -894.699111199 16 8.825172788425e+02 -5.227488070064e+03 1.876975559790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=432478421. IVT= 195757 IEndB= 195757 NGot= 939524096 MDV= 514131799 LenX= 514131799 LenY= 514073277 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.55820712e-01 -7.62967858e-01 1.66188865e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 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 1 1 1 1 1 1 -0.001757919 0.024989779 -0.001496017 -0.014105955 -0.006421013 0.009479285 0.010935623 -0.015855315 -0.074964054 0.058465804 0.015423942 -0.033630850 0.007417122 0.010372413 -0.022667826 0.000962964 -0.017699710 0.015225107 -0.000477410 0.005448080 -0.003627911 -0.011249411 0.013635851 0.066336782 -0.049339755 -0.013554362 0.017038240 -0.000945594 0.000856025 -0.008510792 0.000793799 0.003030367 0.009907402 0.005795220 -0.000985463 -0.006753919 -0.001914674 -0.006106004 -0.008206935 0.001281550 -0.003906065 0.008664006 0.000106673 -0.010827918 0.001755027 0.005085738 0.005247097 0.008719966 -0.000991105 -0.005717768 -0.009452829 -0.002077840 0.006206856 0.007889303 -0.004383666 -0.007293378 -0.005863049 -0.010527823 -0.001255836 0.005301732 -0.000251031 -0.000612996 0.006513229 -0.002857247 -0.002758685 0.016975675 0.001014651 0.004363409 -0.009701707 0.000103689 0.001761683 -0.001349958 0.000184922 0.000800653 0.000601249 -0.000687798 -0.002721039 -0.003303736 0.000763734 -0.001925874 0.004175081 0.002066953 0.001949885 0.000640826 0.001679631 0.000000226 -0.000745613 0.000004169 -0.004881883 0.000631785 -0.001303421 0.002367065 0.003059868 -0.002477376 -0.003006036 -0.001380563 -0.003475254 -0.000590844 0.001651540 0.003034983 0.005915641 0.000985952 0.005489209 0.000367493 0.000753486 0.003636843 0.003383725 0.005350218 0.074964054 0.014444693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -894.716642425331 -894.716654738909 -0.000012313578 -894.716653846469 0.000000892440 -894.716654834411 -0.000000987942 -894.716654852977 -0.000000018566 -894.716654855544 -0.000000002567 -894.716654855841 -0.000000000296 -894.716654855826 0.000000000015 -894.716654855833 -0.000000000007 -894.716654856 9 8.814136887720e+02 -5.174040025802e+03 1.851003905826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=432478421. IVT= 195757 IEndB= 195757 NGot= 939524096 MDV= 514131799 LenX= 514131799 LenY= 514073277 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= 29161 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815500 -18.769399 -18.767100 -10.036234 -10.008006 -9.977497 -9.955796 -9.941953 -9.934907 -9.930252 -9.929401 -9.929317 -9.925851 -9.924261 -9.923041 -9.912738 -9.912413 -9.911708 -9.911229 -9.909987 -1.015157 -0.966027 -0.937789 -0.798139 -0.794024 -0.769973 -0.724972 -0.708593 -0.694357 -0.680552 -0.672628 -0.660219 -0.623577 -0.578280 -0.560368 -0.554171 -0.543702 -0.515487 -0.505375 -0.481397 -0.473912 -0.455470 -0.438358 -0.432000 -0.420967 -0.416580 -0.415752 -0.407770 -0.401105 -0.396960 -0.391964 -0.385930 -0.379688 -0.374493 -0.371048 -0.348410 -0.347180 -0.338422 -0.330155 -0.327796 -0.323690 -0.317259 -0.315525 -0.302952 -0.300062 -0.266147 -0.256983 -0.251177 -0.244844 -0.243392 -0.240637 -0.231387 -0.226954 -0.216129 -0.121751 -0.070282 -0.057700 -0.053803 -0.044019 -0.032350 -0.006199 0.032893 0.039779 0.047563 0.056674 0.087341 0.090917 0.092656 0.096941 0.103848 0.106691 0.119043 0.123370 0.126583 0.130663 0.136088 0.142363 0.147093 0.149167 0.157295 0.159494 0.166976 0.170682 0.178983 0.188703 0.192045 0.198472 0.210478 0.216447 0.220939 0.223512 0.235305 0.239563 0.245325 0.251980 0.263462 0.267470 0.274162 0.278515 0.281536 0.284146 0.288895 0.300737 0.314625 0.319155 0.327908 0.331876 0.332576 0.338905 0.344849 0.350184 0.352963 0.357568 0.361562 0.366735 0.372224 0.373449 0.384679 0.387162 0.392845 0.395423 0.400586 0.402323 0.407529 0.414247 0.419697 0.422843 0.428395 0.434928 0.443381 0.450906 0.457570 0.469720 0.478702 0.493886 0.497045 0.499466 0.511625 0.514240 0.521523 0.537756 0.564428 0.573813 0.579905 0.594272 0.607012 0.615462 0.617313 0.628242 0.641353 0.660109 0.663171 0.678687 0.696039 0.702515 0.709479 0.719547 0.757362 0.775774 0.804145 0.809297 0.824789 0.835256 0.846298 0.861319 0.886769 0.900785 0.907186 0.917577 0.933106 0.941187 0.949525 0.963897 0.978939 0.989122 1.010497 1.022175 1.040489 1.046101 1.055665 1.079405 1.098090 1.107226 1.122026 1.129860 1.162632 1.168443 1.183340 1.193618 1.246929 1.291852 1.296069 1.340216 1.366275 1.432921 1.469117 1.519149 1.667162 1.710338 1.732942 7.077485 22.278518 22.334745 22.465066 22.485790 22.497348 22.537310 22.552374 22.556760 22.569689 22.595967 22.649219 22.663508 22.672256 22.683719 22.689486 22.758244 22.777181 41.497029 41.544366 41.555415 29.115990 29.116547 29.116703 15.956316 15.955451 15.957306 15.958491 15.954933 15.953552 15.954328 15.955995 15.955252 15.955431 15.955524 15.954445 15.955693 15.955971 15.954481 15.955787 15.954723 2.490269 2.606604 2.827823 1.480739 1.440664 1.220759 1.181837 1.542805 1.615620 1.604451 1.653281 1.511625 1.589519 1.541513 1.491086 1.443450 1.547087 1.620819 1.456168 1.273674 1.054955 1.294987 1.439666 1.311667 1.404065 1.597027 1.394683 1.675062 1.286795 1.482804 1.212490 1.366101 1.374553 1.647810 1.553010 1.318541 1.462893 1.258325 1.489379 1.095257 1.430021 1.688492 1.566491 1.391349 1.692500 2.110105 1.010541 1.005168 1.174380 1.184975 1.927369 1.178610 1.795749 2.098317 1.685210 1.562024 1.770540 1.578371 1.423368 1.692940 1.692290 1.554894 0.774724 0.688022 0.411717 1.502734 1.445927 1.541481 1.204593 1.258802 1.169040 1.156533 1.252233 1.266331 1.537678 1.263630 1.775346 1.558112 1.324537 1.387472 1.388111 1.302548 1.564741 1.326801 1.788706 1.588775 1.238377 1.396615 1.086081 1.200286 1.289550 1.413991 1.336095 1.341826 1.281299 1.322909 1.455862 1.532415 1.342802 1.755956 1.713556 1.692513 1.636007 1.437435 1.690136 1.485739 1.768734 1.571128 1.686566 1.509246 1.515454 1.782281 1.510475 1.893161 1.650522 1.677418 1.618549 1.617614 1.753711 1.842424 2.043524 1.801553 1.685121 1.651926 1.600959 1.778474 1.806607 2.073171 2.186748 1.705413 1.897289 1.998265 2.062609 1.831801 1.709256 2.220782 2.239538 1.899620 2.689017 2.098442 2.106838 2.112654 2.041755 2.115208 2.298310 3.114420 2.590223 2.409705 2.324723 1.996982 2.133532 2.179306 2.276154 2.305976 2.294658 2.778526 2.714330 2.658103 2.493932 2.436680 2.510747 2.511052 2.875859 2.628812 2.615714 2.856521 2.866088 2.831330 2.815383 2.863757 2.902097 2.903127 2.933708 2.909990 2.913625 2.884200 2.950513 3.056747 2.830149 2.640952 2.813187 2.917098 2.710413 2.648258 2.852451 2.838408 2.810605 2.697147 2.678475 2.816420 2.872131 2.745929 2.777669 2.790621 3.103565 2.904369 2.994935 5.060498 5.226423 5.388548 3.355301 57.398607 57.408375 57.404835 57.410402 57.393052 57.405626 57.406182 57.404821 57.405972 57.394720 57.397227 57.393808 57.385082 57.397016 57.389671 57.380553 57.383817 105.849125 105.840998 105.841581 8.814136887719D+02 PT5535.800S 2017-12-17T13:24:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br 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 H H H H H H 0.065139 -0.269193 -0.160355 -0.169260 -0.321408 -0.742549 0.460551 0.209413 0.182483 -0.421014 -0.397671 0.346399 -0.232735 -0.233890 -0.243749 -0.347007 -0.374454 -0.252725 -0.228692 -0.227219 -0.501893 0.311494 0.345215 0.266600 0.272892 0.233573 0.229725 0.260280 0.267580 0.233924 0.237501 0.238186 0.238206 0.249409 0.247286 0.227957 0.00000 -9.97750 -9.95580 -9.94195 -9.93491 -9.93025 -9.92940 -9.92932 -9.92585 -9.92426 -9.92304 -9.91274 -9.91241 -9.91171 -9.91123 -9.90999 -1.01516 -0.96603 -0.93779 -0.79814 -0.79402 -0.76997 -0.72497 -0.70859 -0.69436 -0.68055 -0.67263 -0.66022 -0.62358 -0.57828 -0.56037 -0.55417 -0.54370 -0.51549 -0.50537 -0.48140 -0.47391 -0.45547 -0.43836 -0.43200 -0.42097 -0.41658 -0.41575 -0.40777 -0.40111 -0.39696 -0.39196 -0.38593 -0.37969 -0.37449 -0.37105 -0.34841 -0.34718 -0.33842 -0.33015 -0.32780 -0.32369 -0.31726 -0.31553 -0.30295 -0.30006 -0.26615 -0.25698 -0.25118 -0.24484 -0.24339 -0.24064 -0.23139 -0.22695 -0.21613 -0.12175 -0.07028 -0.05770 -0.05380 -0.04402 -0.03235 -0.00620 0.03289 0.03978 0.04756 0.05667 0.08734 0.09092 0.09266 0.09694 0.10385 0.10669 0.11904 0.12337 0.12658 0.13066 0.13609 0.14236 0.14709 0.14917 0.15730 0.15949 0.16698 0.17068 0.17898 0.18870 0.19204 0.19847 0.21048 0.21645 0.22094 0.22351 0.23531 0.23956 0.24533 0.25198 0.26346 0.26747 0.27416 0.27852 0.28154 0.28415 0.28890 0.30074 0.31462 0.31915 0.32791 0.33188 0.33258 0.33890 0.34485 0.35018 0.35296 0.35757 0.36156 0.36673 0.37222 0.37345 0.38468 0.38716 0.39285 0.39542 0.40059 0.40232 0.40753 0.41425 0.41970 0.42284 0.42840 0.43493 0.44338 0.45091 0.45757 0.46972 0.47870 0.49389 0.49705 0.49947 0.51162 0.51424 0.52152 0.53776 0.56443 0.57381 0.57990 0.59427 0.60701 0.61546 0.61731 0.62824 0.64135 0.66011 0.66317 0.67869 0.69604 0.70252 0.70948 0.71955 0.75736 0.77577 0.80414 0.80930 0.82479 0.83526 0.84630 0.86132 0.88677 0.90078 0.90719 0.91758 0.93311 0.94119 0.94952 0.96390 0.97894 0.98912 1.01050 1.02217 1.04049 1.04610 1.05567 1.07941 1.09809 1.10723 1.12203 1.12986 1.16263 1.16844 1.18334 1.19362 1.24693 1.29185 1.29607 1.34022 1.36627 1.43292 1.46912 1.51915 1.66716 1.71034 1.73294 7.07748 22.27852 22.33474 22.46507 22.48579 22.49735 22.53731 22.55237 22.55676 22.56969 22.59597 22.64922 22.66351 22.67226 22.68372 22.68949 22.75824 22.77718 41.49703 41.54437 41.55542 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81550 -18.76940 -18.76710 -10.03623 -10.00801 -9.97750 -9.95580 -9.94195 -9.93491 -9.93025 -9.92940 -9.92932 -9.92585 -9.92426 -9.92304 -9.91274 -9.91241 -9.91171 -9.91123 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-0.32571 0.07330 -0.06830 0.11333 -0.16764 0.05202 -0.44928 0.30274 0.07804 -1.45991 0.15421 -0.00348 0.24196 -0.15730 -0.21954 -0.01409 0.18608 -0.14462 -0.29407 -0.02302 0.56009 -0.05465 0.22510 -0.31436 -0.15359 -0.55843 -0.16148 0.69304 0.80217 1.98027 -0.26001 -0.05637 0.08691 -0.61049 0.12260 -0.35285 0.07244 -0.12858 0.12200 -0.22079 -0.09987 -0.22906 -0.01571 0.08860 0.30631 -0.00396 0.04992 -0.01562 -0.01029 -0.00728 0.02175 -0.04758 -0.10454 0.00249 -0.00202 0.00987 -0.00283 0.00150 -0.00776 0.00093 -0.01559 -0.00946 -0.02467 -0.00025 0.00135 0.04422 0.00770 -0.00638 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 35 H 1S 2S 36 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 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|35 H 1S|2S|36 H 1S|2S 1.21604 0.76768 1.35982 0.92025 1.35955 0.54282 0.19227 0.52994 0.02985 0.02116 0.03526 1.13240 0.85929 0.94961 0.89750 1.16861 1.21432 1.03281 0.38023 0.43258 0.21020 1.13254 0.85912 0.97569 0.88038 1.32511 0.98847 1.04931 0.43550 0.33723 0.22147 1.13254 0.85913 0.97877 0.85544 1.08642 1.04761 1.23964 0.25277 0.36101 0.39399 1.17426 0.81389 0.72073 0.68019 0.83381 0.86734 0.95338 0.02804 0.03498 0.22232 1.17457 0.81382 0.72413 0.84876 0.89029 0.67876 0.95904 0.14532 0.15361 0.29920 1.17440 0.81392 0.75214 0.41264 0.78339 0.86789 0.92588 0.22795 -0.13400 -0.27054 1.17463 0.81370 0.78964 0.35889 0.91866 0.69828 0.83997 -0.00912 0.14314 0.03456 1.17466 0.81381 0.80095 0.29070 0.87984 0.75537 0.78836 0.09161 0.14302 0.03472 1.17441 0.81403 0.75612 0.55243 0.74970 0.91961 0.93843 0.22508 0.06998 0.19845 1.17438 0.81401 0.75128 0.55813 0.75621 0.93048 0.92888 0.24393 0.07089 0.15693 1.17436 0.81387 0.75397 0.46896 0.89152 0.82016 0.89414 -0.08233 0.11228 -0.16446 1.17442 0.81414 0.75595 0.52620 0.75082 0.92377 0.92950 0.24655 0.05077 0.05242 1.17441 0.81413 0.75493 0.52821 0.75355 0.91556 0.93592 0.24532 -0.00941 0.11535 1.17443 0.81416 0.75614 0.53870 0.74961 0.93902 0.91148 0.24409 0.13670 -0.02392 1.17440 0.81396 0.75511 0.57162 0.92629 0.79094 0.88812 0.09852 0.20792 0.10104 1.17441 0.81400 0.75641 0.55923 0.90478 0.77661 0.92058 0.04630 0.19617 0.19470 1.17440 0.81410 0.75447 0.53247 0.90208 0.79636 0.90922 -0.00329 0.19863 0.16988 1.17441 0.81413 0.75515 0.53547 0.92090 0.79545 0.89048 0.08364 0.21366 0.04572 1.17445 0.81412 0.76028 0.53336 0.92837 0.77462 0.88717 0.14129 0.17271 0.03569 1.17437 0.81432 0.75224 0.67267 0.82071 0.91563 0.89207 0.11553 0.16919 0.17013 0.50522 0.17524 0.51136 0.16254 0.51417 0.23360 0.51367 0.22704 0.51560 0.25442 0.51595 0.25860 0.51685 0.23912 0.50977 0.21270 0.51566 0.25397 0.51520 0.25121 0.51504 0.24911 0.51505 0.24922 0.50937 0.23939 0.50955 0.24477 0.51325 0.25747 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br 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 H H H H H H 0.025364 -0.277556 -0.204815 -0.207326 -0.328931 -0.687496 0.446335 0.237658 0.226960 -0.398221 -0.385104 0.317534 -0.224540 -0.227976 -0.240407 -0.327917 -0.343191 -0.248333 -0.229019 -0.222061 -0.496855 0.319538 0.326105 0.252231 0.259283 0.229983 0.225452 0.244033 0.277538 0.230368 0.233596 0.235852 0.235724 0.251239 0.245675 0.229281 0.00000 -9.72362434e-01 -7.30047372e-01 1.76955337e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4715 -1.8556 4.4978 5.4572 -122.1510 -127.4493 -123.7693 -0.4069 5.8429 9.5047 2.3056 -2.9928 0.6872 -0.4069 5.8429 9.5047 -146.7857 -101.5298 18.1437 21.0590 -28.2380 49.2820 9.0113 -22.1851 6.9694 10.0716 -4989.4833 -2763.0611 -1064.2793 228.2354 15.1357 78.8793 -104.0031 -87.0945 -75.9985 -1432.5459 -955.2319 -625.9977 100.6909 11.9974 43.7278 0 -894.7166549 4.824E-9 1.571E-5 1.7141206,-2.2250673,0.5109466,-0.3025137,4.3440202,7.0664777 C01 [X(C17H15Br1O3)] -0.9723624 -0.7300474 1.7695534 @ 0.000005754 0.000029655 -0.000007580 -0.000008531 -0.000021342 -0.000067100 -0.000000821 -0.000006149 -0.000010971 -0.000026909 -0.000020150 0.000002202 -0.000008851 -0.000018301 -0.000011435 -0.000013363 -0.000066031 0.000003759 -0.000005732 0.000018062 -0.000003575 0.000029887 0.000027483 0.000011983 0.000047010 0.000042058 0.000077385 -0.000006879 -0.000007647 0.000003449 -0.000003891 -0.000000049 -0.000003027 -0.000009286 -0.000009173 0.000004663 -0.000002981 0.000000858 -0.000007564 -0.000002935 -0.000001225 0.000007438 -0.000004826 -0.000004427 0.000004120 -0.000003802 0.000002193 0.000008544 0.000010572 0.000015553 -0.000006068 0.000003748 0.000010014 -0.000000629 -0.000002994 0.000001691 0.000001553 -0.000000915 0.000004381 0.000000172 0.000017544 0.000001762 -0.000001432 0.000001966 -0.000001189 0.000003703 0.000008166 0.000008054 -0.000001966 -0.000000039 -0.000002708 -0.000002975 -0.000001106 -0.000001511 0.000004392 -0.000004350 -0.000004138 0.000001225 -0.000003620 -0.000000440 0.000001848 -0.000000631 0.000004247 -0.000003127 -0.000002526 0.000000912 -0.000001353 -0.000006101 -0.000003676 0.000000096 0.000000842 0.000006801 -0.000000240 -0.000001257 0.000005622 -0.000001180 -0.000000991 0.000008413 -0.000001437 -0.000001776 -0.000003377 -0.000002464 0.000001051 -0.000008583 -0.000000336 -0.000001426 -0.000007645 -0.000002074 332.08409999999975 AuxInfo=1/0/N:21,15,20,13,14,18,19,10,11,16,17,7,12,5,6,8,9,1,3,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.1,20.1/rA:36BrOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s2s4s5;s7;s7;s8;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s2;s5;s6;s10;s11;s13;s14;s16;s17;s15;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000235389 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H15BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.08409999999975 0 1 AuxInfo=1/0/N:21,15,20,13,14,18,19,10,11,16,17,7,12,5,6,8,9,1,3,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.1,20.1/rA:36BrOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s2s4s5;s7;s7;s8;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s2;s5;s6;s10;s11;s13;s14;s16;s17;s15;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15810.inp" -scrdir="/scratch/" chk=000235389-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 000235389 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 79 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 1 1 1 1 1 1 78.9183361 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000405 0.000060 0.104144 0.028831 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.367790e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.9057775554 241 559 241 74 74 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.08409999999975 AuxInfo=1/0/N:21,15,20,13,14,18,19,10,11,16,17,7,12,5,6,8,9,1,3,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.1,20.1/rA:36BrOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s2s4s5;s7;s7;s8;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s2;s5;s6;s10;s11;s13;s14;s16;s17;s15;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.474670 0.000000 3.564353 5.039679 0.000000 3.986776 2.329175 5.056954 0.000000 2.971030 2.425672 2.825866 2.470343 0.000000 2.062522 2.832301 2.424824 3.650985 1.539795 0.000000 4.378318 3.131608 3.209432 3.365983 1.542240 2.521114 0.000000 2.870616 4.344419 1.265568 4.908134 2.564577 1.541407 3.078342 0.000000 3.263839 1.399924 4.295547 1.247692 1.530802 2.558087 2.524689 3.926377 0.000000 5.339894 4.463693 3.255839 4.157673 2.554924 3.557386 1.416712 3.619252 3.621435 0.000000 5.067199 3.113481 4.273243 4.065356 2.583380 3.161224 1.419200 3.835547 3.110689 2.446475 0.000000 3.633425 5.274659 2.413024 6.238930 3.907314 2.622284 4.216070 1.497007 5.159172 4.771714 4.612535 0.000000 6.648500 5.461512 4.338161 5.319239 3.860150 4.745416 2.454640 4.681348 4.800764 1.412121 2.824328 5.590151 0.000000 6.430798 4.429480 5.142603 5.250304 3.879217 4.454831 2.456058 4.847387 4.430410 2.823750 1.412655 5.450859 2.444488 0.000000 7.119920 5.452630 5.175264 5.787500 4.382686 5.115054 2.840623 5.211243 5.134144 2.450417 2.450809 5.895777 1.414269 1.413838 0.000000 3.746745 5.213163 3.709380 6.625074 4.495882 3.037215 4.868880 2.567709 5.460983 5.701273 4.937209 1.421983 6.477220 5.812439 6.529687 0.000000 4.860495 6.615684 2.827103 7.400282 5.003623 3.903985 5.110176 2.498633 6.381153 5.332837 5.557924 1.422846 5.963276 6.160463 6.352044 2.453177 0.000000 5.013500 6.498057 4.867804 8.020410 5.888281 4.446390 6.141358 3.849755 6.843169 6.900385 6.071648 2.456015 7.528096 6.772499 7.472378 1.410504 2.825761 0.000000 5.892539 7.666044 4.234002 8.669135 6.282036 5.076408 6.330849 3.803461 7.595007 6.595851 6.582006 2.457398 7.086729 7.068592 7.312956 2.830318 1.407512 2.450915 0.000000 5.958907 7.617815 5.080443 8.943814 6.657429 5.297348 6.776227 4.333442 7.796388 7.289470 6.807123 2.837634 7.798577 7.344852 7.826501 2.448661 2.445380 1.414552 1.416405 0.000000 4.468858 1.483826 6.467782 2.735007 3.795089 4.256411 4.456547 5.789178 2.438376 5.715607 4.306798 6.682866 6.635241 5.472402 6.536741 6.487643 8.051431 7.706623 9.059310 8.910244 0.000000 3.132855 3.317136 2.533530 2.588493 1.102134 2.158371 2.163248 2.736150 2.125699 2.597756 3.466767 4.220416 4.007934 4.618679 4.837923 5.040988 5.137379 6.426754 6.500787 7.054305 4.544408 0.000000 2.547341 2.550301 3.316994 4.050211 2.194275 1.098304 2.813440 2.225958 2.830694 4.051868 2.928184 2.781602 5.052217 4.203842 5.118512 2.709043 4.160146 4.046918 5.130517 5.086905 3.931114 3.085127 0.000000 5.267783 4.935176 2.940047 4.203166 2.739085 3.753520 2.175169 3.639231 3.861754 1.094981 3.437580 4.919233 2.178671 3.918597 3.442920 6.009565 5.369673 7.235131 6.710470 7.539065 6.170779 2.318817 4.488545 0.000000 4.781623 2.477958 4.739063 4.021040 2.790735 3.082351 2.181219 4.042064 2.956505 3.439862 1.095655 4.678325 3.919815 2.177473 3.442329 4.695524 5.797159 5.807673 6.725431 6.731592 3.587661 3.841145 2.523395 4.343205 0.000000 7.458717 6.473998 4.826160 6.092689 4.728478 5.624984 3.444171 5.382293 5.700965 2.174204 3.919888 6.275445 1.095569 3.439046 2.180336 7.282799 6.452381 8.283958 7.560505 8.408453 7.627898 4.678726 6.030829 2.504990 5.015365 0.000000 7.112967 4.874620 6.073002 5.984763 4.757025 5.187172 3.446649 5.640194 5.140169 3.919583 2.175426 6.056923 3.438873 1.095838 2.179386 6.209175 6.777296 7.032935 7.534068 7.651418 5.756892 5.591771 4.735793 5.014420 2.503357 4.346874 0.000000 3.215348 4.408172 4.071973 6.027213 4.154787 2.689815 4.685023 2.818767 4.852460 5.734277 4.652302 2.193846 6.592697 5.674215 6.570345 1.094760 3.452817 2.164267 3.924718 3.433115 5.576948 4.836426 2.097761 6.105988 4.199414 7.496299 6.016353 0.000000 5.201820 6.949750 2.461039 7.411187 5.031439 4.189909 5.066273 2.658385 6.502460 5.008028 5.712806 2.166070 5.611182 6.243283 6.201916 3.434939 1.094920 3.920394 2.187383 3.447347 8.413537 4.961872 4.663035 4.877095 6.132044 5.941130 6.976161 4.346373 0.000000 8.195806 6.459898 6.120386 6.808216 5.478398 6.174340 3.936356 6.188497 6.195101 3.443498 3.444083 6.755538 2.181439 2.181377 1.095734 7.366651 7.082832 8.195074 7.935999 8.456070 7.474062 5.911001 6.129608 4.348642 4.347645 2.514246 2.513243 7.462029 6.908310 0.000000 5.476958 6.779533 5.837968 8.506480 6.536912 5.082882 6.823734 4.737872 7.316120 7.707317 6.599182 3.447235 8.320631 7.302494 8.138545 2.174030 3.920925 1.095193 3.443452 2.179218 7.850189 7.169121 4.509621 8.111801 6.175888 9.136021 7.432126 2.485907 5.015533 8.840807 0.000000 6.858239 8.677491 4.883582 9.568948 7.157012 6.039786 7.121995 4.671158 8.530863 7.216062 7.413325 3.449073 7.597917 7.779920 7.872620 3.925557 2.172976 3.443478 1.095239 2.181335 10.092014 7.286484 6.162092 7.265886 7.648773 7.941382 8.252618 5.019925 2.525088 8.405542 4.348568 0.000000 6.959188 8.602007 6.151629 10.007628 7.736023 6.367788 7.815885 5.429061 8.847550 8.316810 7.766199 3.933364 8.748760 8.222120 8.705501 3.440490 3.438096 2.179667 2.182275 1.095731 9.853874 8.149229 6.097859 8.587840 7.658852 9.332966 8.442708 4.333928 4.356298 9.262500 2.509592 2.513537 0.000000 4.256717 2.127874 6.694052 2.731413 4.141037 4.537065 5.085457 6.064365 2.727047 6.286850 5.168584 7.003307 7.338387 6.409722 7.396347 6.824908 8.379441 8.060668 9.410711 9.272782 1.102666 4.701371 4.369938 6.578700 4.515397 8.285116 6.777447 5.896959 8.721698 8.375121 8.201540 10.445848 10.224697 0.000000 5.334909 2.131980 6.941673 2.703433 4.140813 4.910982 4.555036 6.396598 2.726128 5.676178 4.365456 7.389500 6.471018 5.363036 6.340699 7.310258 8.706409 8.551328 9.768172 9.701736 1.102654 4.820345 4.664044 6.160662 3.790741 7.416613 5.628013 6.461336 8.981192 7.212343 8.743140 10.768848 10.661959 1.799416 0.000000 4.901451 2.060916 7.016520 3.800412 4.485630 4.676975 5.024642 6.184964 3.319044 6.362593 4.608683 6.868850 7.182477 5.690868 6.899382 6.455041 8.262038 7.549115 9.139095 8.826988 1.098872 5.355005 4.107508 6.925476 3.699436 8.224447 5.787175 5.471102 8.746452 7.780658 7.547490 10.199140 9.699271 1.816175 1.818163 0.000000 C17H15BrO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.08409999999975 AuxInfo=1/0/N:21,15,20,13,14,18,19,10,11,16,17,7,12,5,6,8,9,1,3,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.1,20.1/rA:36BrOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s2s4s5;s7;s7;s8;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s2;s5;s6;s10;s11;s13;s14;s16;s17;s15;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2862268 0.2100016 0.1477066 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= 12090 NPrTT= 61546 LenC2= 10770 LenP2D= 34463. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 9.42D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -894.366440208196 -893.927014440970 0.439425767226 -894.423594804356 -0.496580363386 -894.669986793499 -0.246391989143 -894.684751238643 -0.014764445144 -894.714476916427 -0.029725677784 -894.716394659437 -0.001917743009 -894.716623539410 -0.000228879973 -894.716654834947 -0.000031295537 -894.716664305222 -0.000009470275 -894.716665012202 -0.000000706981 -894.716665371593 -0.000000359391 -894.716665389144 -0.000000017551 -894.716665392570 -0.000000003426 -894.716665393030 -0.000000000460 -894.716665393019 0.000000000011 -894.716665393047 -0.000000000028 -894.716665393 17 8.814138961506e+02 -5.174040719769e+03 1.851004380670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=432478817. IVT= 196153 IEndB= 196153 NGot= 939524096 MDV= 514131403 LenX= 514131403 LenY= 514072881 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523491 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=432293514. 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 110 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.18D+02 1.00D+01. AX will form 110 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.17D+02 1.73D+00. 108 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 4.59D-01 7.01D-02. 108 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.02D-04 8.79D-04. 85 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 5.09D-08 1.77D-05. 8 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 7.14D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.92D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 530 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.928 8.344 226.082 14.306 -12.524 183.156 335.659 19.708 411.261 57.637 -44.373 421.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3458.400S 2017-12-17T13:39:27.000+01:00 -18.81550 -18.76939 -18.76710 -10.03624 -10.00800 -9.97749 -9.95580 -9.94195 -9.93489 -9.93024 -9.92939 -9.92932 -9.92584 -9.92425 -9.92303 -9.91274 -9.91241 -9.91170 -9.91122 -9.90998 -1.01516 -0.96602 -0.93779 -0.79814 -0.79402 -0.76997 -0.72497 -0.70858 -0.69435 -0.68055 -0.67263 -0.66022 -0.62357 -0.57827 -0.56036 -0.55417 -0.54370 -0.51549 -0.50537 -0.48140 -0.47392 -0.45547 -0.43835 -0.43200 -0.42096 -0.41658 -0.41575 -0.40777 -0.40110 -0.39696 -0.39196 -0.38593 -0.37969 -0.37449 -0.37104 -0.34841 -0.34718 -0.33842 -0.33015 -0.32779 -0.32369 -0.31726 -0.31552 -0.30295 -0.30006 -0.26615 -0.25697 -0.25117 -0.24484 -0.24338 -0.24064 -0.23138 -0.22695 -0.21612 -0.12174 -0.07027 -0.05770 -0.05380 -0.04402 -0.03235 -0.00619 0.03288 0.03974 0.04758 0.05672 0.08735 0.09092 0.09266 0.09695 0.10384 0.10670 0.11905 0.12338 0.12659 0.13067 0.13609 0.14236 0.14711 0.14919 0.15730 0.15950 0.16697 0.17068 0.17899 0.18869 0.19205 0.19847 0.21047 0.21648 0.22097 0.22351 0.23532 0.23957 0.24534 0.25199 0.26348 0.26749 0.27416 0.27853 0.28158 0.28415 0.28890 0.30070 0.31462 0.31915 0.32794 0.33189 0.33258 0.33893 0.34485 0.35019 0.35295 0.35757 0.36157 0.36674 0.37223 0.37346 0.38472 0.38715 0.39287 0.39543 0.40061 0.40233 0.40758 0.41426 0.41966 0.42285 0.42838 0.43493 0.44341 0.45095 0.45757 0.46972 0.47873 0.49391 0.49706 0.49946 0.51163 0.51425 0.52153 0.53779 0.56447 0.57381 0.57991 0.59428 0.60703 0.61550 0.61728 0.62827 0.64137 0.66009 0.66323 0.67867 0.69606 0.70249 0.70949 0.71956 0.75736 0.77583 0.80413 0.80929 0.82477 0.83525 0.84622 0.86135 0.88677 0.90079 0.90721 0.91759 0.93312 0.94119 0.94956 0.96391 0.97893 0.98916 1.01050 1.02219 1.04048 1.04611 1.05568 1.07945 1.09810 1.10723 1.12202 1.12991 1.16268 1.16843 1.18334 1.19362 1.24698 1.29189 1.29608 1.34024 1.36630 1.43295 1.46912 1.51918 1.66715 1.71032 1.73293 7.07749 22.27852 22.33475 22.46507 22.48580 22.49734 22.53732 22.55238 22.55676 22.56970 22.59598 22.64922 22.66352 22.67227 22.68373 22.68949 22.75825 22.77719 41.49703 41.54437 41.55542 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br 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 H H H H H H 0.025331 -0.277494 -0.204789 -0.207244 -0.328566 -0.687353 0.446084 0.237476 0.226658 -0.398011 -0.384792 0.317761 -0.224597 -0.228075 -0.240340 -0.328048 -0.343184 -0.248335 -0.229027 -0.222092 -0.496967 0.319484 0.326077 0.252182 0.259038 0.230003 0.225469 0.244018 0.277535 0.230333 0.233587 0.235838 0.235740 0.251270 0.245723 0.229307 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 Br O O O C C C C C C C C C C C C C C C C C 0.025331 -0.277494 -0.204789 -0.207244 -0.009082 -0.361277 0.446084 0.237476 0.226658 -0.145829 -0.125754 0.317761 0.005406 -0.002606 -0.010006 -0.084030 -0.065649 -0.014748 0.006811 0.013648 0.229333 0.00000 8.17591785e-01 6.37037057e-01 1.88005995e+00 2.09927966e+02 8.34364209e+00 2.26081829e+02 1.43058383e+01 -1.25238113e+01 1.83156329e+02 -8.1377 -2.3439 -0.0007 -0.0006 -0.0005 5.6457 21.3354 24.8475 39.1779 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1106 24.8311 39.0975 42.2885 55.7706 64.8940 66.4695 83.8783 91.2766 126.5063 147.8708 160.4976 177.5679 206.0249 210.8026 250.5373 269.9790 298.0724 332.5507 399.0556 401.9308 416.4310 442.7935 482.9014 514.5120 541.4801 604.8020 609.0386 614.2907 627.2429 674.8895 691.5211 699.1708 710.3058 713.2070 766.6856 783.3963 803.4652 815.4515 843.0535 851.8308 854.8531 925.1539 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