Gaussian 09 GINC-KIMIK2073 CBGUSER 000285907 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 371.9672999999998 0 1 AuxInfo=1/0/N:19,16,17,14,15,11,12,10,13,8,7,9,6,5,18,2,1,3,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:31BrBrOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s3s4s9;s16s17;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9915.inp" -scrdir="/scratch/" chk=000285907.chk nprocshared=4 mem=3GB #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 000285907 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 79 79 16 16 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 78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 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 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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 5 6 18 31 18 6 7 20 8 21 9 10 11 12 13 18 14 22 16 23 17 24 15 25 15 26 27 19 28 19 29 30 1.986 1.9964 1.3821 0.9969 1.2096 1.5275 1.5058 1.1277 1.5002 1.1175 1.4095 1.4039 1.403 1.4043 1.4072 1.4838 1.3967 1.0923 1.3981 1.0889 1.3959 1.0901 1.3941 1.0948 1.398 1.0911 1.0896 1.3977 1.0891 1.3995 1.0892 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 1 1 1 6 6 7 2 2 2 5 5 8 5 5 9 6 6 11 7 7 13 7 7 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 19 12 12 19 3 3 4 16 16 17 3 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 31 6 7 20 7 20 20 5 8 21 8 21 21 9 10 10 11 12 12 13 18 18 14 22 22 16 23 23 17 24 24 15 25 25 15 26 26 14 27 27 19 28 28 19 29 29 4 9 9 17 30 30 111.9089 108.1438 111.2836 102.4961 112.1813 111.0507 111.2394 107.6144 108.3765 104.2964 113.644 110.7196 111.6498 120.9758 120.3356 118.6547 119.3023 120.9048 119.7926 120.1158 125.1331 114.6713 120.8871 120.4201 118.6922 119.9327 120.3941 119.6724 119.9738 120.0673 119.9571 120.5163 119.3338 120.1456 120.2777 119.7344 119.9878 119.5089 120.1341 120.3538 120.2024 119.7735 120.0241 120.1867 119.872 119.9412 118.3718 113.4499 128.1258 119.9095 120.0828 120.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 1 1 1 7 7 7 20 20 20 1 1 6 6 20 20 2 2 5 5 21 21 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 18 18 7 7 13 13 7 7 22 22 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 28 28 12 12 29 29 3 3 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 8 8 8 8 9 9 9 9 9 9 9 9 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 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 4 9 2 8 21 2 8 21 2 8 21 9 10 9 10 9 10 11 12 11 12 11 12 13 18 13 18 14 22 14 22 16 23 16 23 17 24 17 24 15 25 15 25 3 4 3 4 15 26 15 26 19 28 19 28 19 29 19 29 14 27 14 27 13 27 13 27 17 30 17 30 16 30 16 30 2.28 179.8589 176.2144 56.2091 -70.3887 -60.6851 179.3096 52.7118 64.4926 -55.5127 177.8895 -142.9708 39.1747 95.715 -82.1395 -29.3589 152.7867 117.5766 -62.2147 -122.8506 57.3581 3.2574 -176.5339 -179.6399 -3.0691 -1.75 174.8207 -179.9212 -0.2088 2.1751 -178.1126 179.6799 -0.0073 -0.5264 179.7863 -179.6306 0.8679 0.5792 -178.9223 0.0627 179.3091 -176.8515 2.395 35.1261 -147.5821 -148.138 29.1538 -0.9027 179.2404 179.3801 -0.4769 0.1711 -179.8303 179.8606 -0.1409 -0.2763 179.8544 179.2258 -0.6435 1.2372 -179.4004 -178.0032 1.3593 -0.8245 179.8145 179.0322 -0.3289 0.1334 -179.9546 -179.8652 0.0468 -0.0806 -179.9926 179.7886 -0.1234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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 31 31 31 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= 9316 NPrTT= 46765 LenC2= 8431 LenP2D= 27824. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 216 RedAO= T EigKep= 6.27D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00365 0.00535 0.00741 0.01536 0.01563 0.01712 0.01883 0.01998 0.02035 0.02071 0.02077 0.02089 0.02102 0.02104 0.02109 0.02114 0.02117 0.02123 0.02128 0.02137 0.02147 0.02190 0.03582 0.05037 0.05779 0.06069 0.06090 0.11519 0.11877 0.11915 0.14861 0.15689 0.15943 0.15988 0.15997 0.16000 0.16000 0.16000 0.16006 0.16019 0.16140 0.18463 0.18679 0.21957 0.21997 0.22047 0.22288 0.22592 0.23492 0.24252 0.24740 0.24771 0.24968 0.25894 0.27495 0.30774 0.31194 0.31700 0.32615 0.33254 0.34248 0.34546 0.34690 0.34780 0.34836 0.34883 0.34910 0.34928 0.34950 0.36620 0.39553 0.41554 0.41664 0.41998 0.43406 0.44726 0.45157 0.45410 0.45720 0.45853 0.46254 0.46776 0.48444 0.48598 0.83225 0.94570 RFO step: Lambda=-9.36650866D-08. 1 2 3 0.00208681 0.00000211 0.00000000 0.00000118 0.00000012 0.00000012 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 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 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 3.95045 3.97689 2.65716 1.88139 2.37234 2.89439 2.86253 2.06721 2.84489 2.07894 2.70920 2.68353 2.67951 2.68293 2.69289 2.83083 2.65751 2.06929 2.66745 2.07284 2.66295 2.07084 2.65401 2.06789 2.67252 2.06965 2.06866 2.67088 2.06988 2.67539 2.07012 2.07030 1.88497 1.84256 1.87087 1.77643 2.04567 1.95282 1.94932 1.83264 1.88478 1.76759 2.04522 1.96180 1.94445 2.15769 2.06521 2.06017 2.07559 2.12967 2.07782 2.08195 2.22472 1.97651 2.13114 2.07681 2.07497 2.10548 2.08617 2.09152 2.10050 2.09629 2.08628 2.12163 2.05228 2.10927 2.08923 2.09306 2.10088 2.08214 2.09661 2.10442 2.09392 2.09255 2.09672 2.09912 2.09109 2.09298 2.08579 2.02633 2.17107 2.08948 2.09716 2.09654 -0.00729 3.13123 -3.10287 1.08930 -1.19638 -1.02194 -3.11296 0.88455 1.26219 -0.82883 -3.11451 -1.85612 1.26890 2.36129 -0.79688 0.07554 -3.08263 1.78769 -1.33746 -2.43233 0.72571 -0.13868 3.01936 3.13994 -0.00471 0.01488 -3.12978 -3.14023 -0.02366 -0.01427 3.10229 -3.13767 0.00932 -0.01203 3.13496 3.13488 0.00953 0.00975 -3.11560 -0.00606 3.13643 3.13818 -0.00251 -0.00844 3.12991 3.13025 -0.01459 0.00431 3.14133 -3.11228 0.02475 0.00706 -3.13548 -3.13994 0.00070 -0.00254 -3.14148 3.12290 -0.01604 -0.00411 -3.14056 3.13656 0.00011 0.00506 3.14149 -3.13194 0.00449 0.00032 3.13913 -3.14033 -0.00151 -0.00256 -3.14137 3.13638 -0.00244 0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00008 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00009 -0.00007 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00013 -0.00011 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00008 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00001 -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 0.00021 0.00018 0.00004 0.00000 0.00010 0.00003 0.00003 -0.00004 -0.00007 -0.00002 0.00000 0.00011 0.00000 0.00004 0.00004 -0.00007 -0.00002 -0.00001 0.00004 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00005 0.00000 0.00001 0.00001 0.00001 0.00005 0.00001 0.00001 -0.00007 0.00010 -0.00003 -0.00010 0.00005 -0.00008 0.00004 -0.00016 0.00006 0.00001 0.00001 0.00005 0.00002 0.00010 -0.00008 -0.00003 0.00004 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00006 -0.00006 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00021 -0.00022 -0.00042 -0.00038 -0.00047 -0.00035 -0.00031 -0.00040 -0.00033 -0.00029 -0.00038 0.00055 0.00042 0.00041 0.00028 0.00043 0.00030 0.00043 0.00036 0.00027 0.00020 0.00037 0.00030 -0.00002 0.00045 0.00011 0.00058 -0.00007 -0.00014 -0.00019 -0.00026 -0.00005 -0.00004 0.00001 0.00003 0.00005 0.00012 -0.00002 0.00005 0.00011 0.00008 -0.00029 -0.00032 -0.00048 -0.00050 -0.00004 -0.00005 0.00005 0.00003 0.00012 0.00010 0.00000 -0.00003 -0.00001 -0.00005 0.00001 0.00003 -0.00005 -0.00003 -0.00025 -0.00020 -0.00022 -0.00017 0.00017 0.00013 0.00019 0.00015 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00009 0.00002 -0.00006 -0.00001 -0.00001 -0.00005 -0.00006 0.00003 0.00002 -0.00001 0.00002 -0.00005 -0.00003 0.00002 0.00000 0.00010 -0.00002 0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00010 -0.00019 -0.00012 0.00017 0.00008 0.00009 -0.00002 0.00012 -0.00003 -0.00012 0.00008 -0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00003 0.00000 0.00001 0.00010 -0.00010 0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00007 0.00006 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00006 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00024 -0.00020 0.00016 0.00010 0.00015 -0.00006 -0.00012 -0.00007 0.00032 0.00025 0.00030 0.00107 0.00136 0.00125 0.00153 0.00087 0.00116 0.00141 0.00133 0.00140 0.00131 0.00139 0.00131 0.00028 -0.00001 -0.00001 -0.00029 -0.00011 0.00004 0.00016 0.00031 -0.00016 -0.00010 -0.00008 -0.00002 0.00015 0.00030 0.00007 0.00022 -0.00017 -0.00016 0.00008 0.00009 -0.00042 -0.00038 -0.00069 -0.00065 -0.00015 -0.00016 -0.00030 -0.00031 0.00003 0.00007 -0.00003 0.00000 0.00000 0.00003 -0.00015 -0.00012 0.00018 0.00004 0.00017 0.00003 -0.00002 0.00012 -0.00001 0.00013 0.00004 0.00000 0.00000 -0.00004 -0.00006 -0.00002 -0.00009 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-0.00007 0.00001 0.00020 0.00042 0.00005 0.00026 -0.00006 -0.00008 -0.00021 -0.00023 -0.00090 -0.00087 -0.00073 -0.00071 -0.00010 -0.00013 -0.00018 -0.00021 0.00003 0.00004 -0.00005 -0.00004 0.00001 0.00007 -0.00020 -0.00015 -0.00007 -0.00016 -0.00005 -0.00014 0.00015 0.00024 0.00018 0.00027 0.00003 -0.00001 0.00002 -0.00002 -0.00005 -0.00001 -0.00010 -0.00007 3.95075 3.97709 2.65714 1.88139 2.37242 2.89437 2.86250 2.06720 2.84485 2.07891 2.70923 2.68359 2.67948 2.68299 2.69294 2.83085 2.65746 2.06928 2.66750 2.07285 2.66291 2.07086 2.65399 2.06789 2.67257 2.06966 2.06866 2.67085 2.06988 2.67545 2.07012 2.07031 1.88496 1.84256 1.87065 1.77622 2.04588 1.95282 1.94945 1.83246 1.88496 1.76757 2.04510 1.96193 1.94446 2.15779 2.06516 2.06012 2.07566 2.12959 2.07782 2.08197 2.22481 1.97641 2.13116 2.07680 2.07496 2.10547 2.08620 2.09150 2.10051 2.09618 2.08638 2.12164 2.05223 2.10931 2.08926 2.09310 2.10081 2.08211 2.09668 2.10438 2.09391 2.09253 2.09674 2.09910 2.09113 2.09294 2.08580 2.02638 2.17100 2.08949 2.09718 2.09651 -0.00773 3.13081 -3.10313 1.08902 -1.19670 -1.02235 -3.11340 0.88407 1.26218 -0.82886 -3.11458 -1.85450 1.27068 2.36294 -0.79507 0.07685 -3.08116 1.78953 -1.33577 -2.43066 0.72722 -0.13691 3.02097 3.14020 -0.00428 0.01499 -3.12949 -3.14040 -0.02376 -0.01430 3.10234 -3.13789 0.00918 -0.01210 3.13497 3.13508 0.00995 0.00980 -3.11533 -0.00612 3.13635 3.13797 -0.00275 -0.00934 3.12904 3.12952 -0.01530 0.00421 3.14121 -3.11246 0.02454 0.00709 -3.13544 -3.13999 0.00066 -0.00253 -3.14141 3.12269 -0.01619 -0.00418 -3.14072 3.13651 -0.00003 0.00521 -3.14145 -3.13176 0.00476 0.00035 3.13912 -3.14030 -0.00153 -0.00261 -3.14138 3.13627 -0.00251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000021 0.009906 0.002087 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.332076e-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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 5 6 18 31 18 6 7 20 8 21 9 10 11 12 13 18 14 22 16 23 17 24 15 25 15 26 27 19 28 19 29 30 2.0905 2.1045 1.4061 0.9956 1.2554 1.5316 1.5148 1.0939 1.5055 1.1001 1.4336 1.4201 1.4179 1.4197 1.425 1.498 1.4063 1.095 1.4116 1.0969 1.4092 1.0958 1.4044 1.0943 1.4142 1.0952 1.0947 1.4134 1.0953 1.4158 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 18 1 1 1 6 6 7 2 2 2 5 5 8 5 5 9 6 6 11 7 7 13 7 7 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 19 12 12 19 3 3 4 16 16 17 3 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 31 6 7 20 7 20 20 5 8 21 8 21 21 9 10 10 11 12 12 13 18 18 14 22 22 16 23 23 17 24 24 15 25 25 15 26 26 14 27 27 19 28 28 19 29 29 4 9 9 17 30 30 108.0007 105.5709 107.193 101.782 117.2082 111.8882 111.688 105.0023 107.9901 101.2753 117.1823 112.4029 111.4085 123.6263 118.328 118.0391 118.9224 122.0208 119.0501 119.2868 127.4672 113.2458 122.1055 118.9922 118.8871 120.6352 119.529 119.8351 120.3499 120.1083 119.5353 121.5606 117.5872 120.8522 119.7042 119.9238 120.3715 119.2979 120.1268 120.5746 119.9725 119.8945 120.1329 120.2706 119.8105 119.9187 119.5069 116.0999 124.3929 119.7184 120.1587 120.1227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 31 31 1 1 1 7 7 7 20 20 20 1 1 6 6 20 20 2 2 5 5 21 21 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 18 18 7 7 13 13 7 7 22 22 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 28 28 12 12 29 3 3 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 8 8 8 8 9 9 9 9 9 9 9 9 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 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 4 9 2 8 21 2 8 21 2 8 21 9 10 9 10 9 10 11 12 11 12 11 12 13 18 13 18 14 22 14 22 16 23 16 23 17 24 17 24 15 25 15 25 3 4 3 4 15 26 15 26 19 28 19 28 19 29 19 29 14 27 14 27 13 27 13 27 17 30 17 30 16 30 16 -0.4175 179.4061 -177.7812 62.4121 -68.5475 -58.5529 -178.3596 50.6808 72.3182 -47.4884 -178.4481 -106.3476 72.7026 135.2917 -45.658 4.3282 -176.6215 102.427 -76.6306 -139.3623 41.5801 -7.9457 172.9967 179.9054 -0.2701 0.8525 -179.3229 -179.9218 -1.3559 -0.8178 177.7481 -179.7751 0.5338 -0.6891 179.6198 179.6152 0.546 0.5587 -178.5105 -0.347 179.7044 179.8046 -0.144 -0.4834 179.3306 179.3501 -0.836 0.247 179.9852 -178.3203 1.4178 0.4044 -179.6499 -179.9055 0.0402 -0.1458 -179.9935 178.9287 -0.919 -0.2355 -179.9408 179.7115 0.0061 0.2901 -180.0059 -179.4469 0.2571 0.0182 179.8589 -179.9274 -0.0867 -0.1465 -179.9873 179.7011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 371.9672999999998 AuxInfo=1/0/N:19,16,17,14,15,11,12,10,13,8,7,9,6,5,18,2,1,3,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:31BrBrOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s3s4s9;s16s17;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.681059 0.000000 4.330065 3.349770 0.000000 6.010154 3.505985 2.227570 0.000000 1.986021 2.857403 2.768145 4.166147 0.000000 2.857807 1.996423 3.598823 4.632589 1.527536 0.000000 2.895267 3.202761 2.939239 3.652143 1.505757 2.517423 0.000000 3.180429 2.850421 4.298668 5.649085 2.534215 1.500240 3.865558 0.000000 4.143705 3.303712 2.396649 2.425108 2.537419 3.418441 1.409463 4.745067 0.000000 3.167726 4.182547 4.318506 4.800828 2.524557 3.285198 1.403854 4.633770 2.419724 0.000000 3.734863 3.894115 5.684634 6.964627 3.626243 2.505876 4.863281 1.403000 5.901394 5.330007 0.000000 3.766464 3.322762 4.001495 5.595000 3.102160 2.527256 4.516525 1.404323 5.147076 5.532613 2.428669 0.000000 5.230774 4.356721 3.587077 2.890737 3.827003 4.635572 2.440682 6.044584 1.407152 2.788979 7.116477 6.532537 0.000000 4.491751 5.054306 5.068811 5.048254 3.813588 4.535739 2.436145 5.953217 2.797383 1.396729 6.647384 6.833603 2.412055 0.000000 5.374170 5.136300 4.778418 4.263064 4.328026 5.099362 2.822322 6.562851 2.432273 2.423691 7.444580 7.267973 1.394127 1.398007 0.000000 4.662019 5.008012 6.600954 8.023630 4.793383 3.792889 6.138889 2.424966 7.139623 6.658462 1.398058 2.798392 8.409607 8.000981 8.794283 0.000000 4.685506 4.578120 5.225088 6.870785 4.409613 3.805569 5.866918 2.424784 6.529984 6.819303 2.798876 1.395942 7.921164 8.153910 8.643757 2.421387 0.000000 4.822894 3.101089 1.382052 1.209623 3.040070 3.741245 2.568148 4.804078 1.483815 3.819839 6.123374 4.831994 2.434103 4.274654 3.737859 7.215305 6.159133 0.000000 5.073758 5.291828 6.410948 7.985810 5.112827 4.301414 6.564374 2.801274 7.410189 7.307303 2.423677 2.423230 8.763817 8.670797 9.328054 1.397716 1.399537 7.233033 0.000000 2.486976 3.072219 1.942442 3.796681 1.127657 2.200550 2.183839 2.789415 2.705360 3.423393 4.071189 2.806360 4.089318 4.588501 4.858065 5.036019 4.083374 2.686210 5.043099 0.000000 3.128674 2.517212 4.516474 5.273076 2.188618 1.117501 2.734554 2.176367 3.786484 3.019319 2.606525 3.459206 4.781722 4.201544 4.961516 4.002768 4.600683 4.417269 4.818559 3.133350 0.000000 2.767938 4.608531 5.036370 5.758117 2.740878 3.310125 2.171835 4.471541 3.417247 1.092322 4.909742 5.512768 3.880956 2.146855 3.403713 6.202445 6.686667 4.727858 6.984324 3.768437 2.832401 0.000000 3.885956 4.147801 6.211469 7.304550 3.871299 2.713382 4.875356 2.167954 6.009519 5.067163 1.088905 3.418803 7.091112 6.311767 7.229270 2.155815 3.887759 6.454158 3.407492 4.563510 2.339689 4.514382 0.000000 3.946329 3.127140 3.088319 4.759059 2.950555 2.742709 4.237347 2.166651 4.607774 5.438050 3.417461 1.090092 6.002509 6.653365 6.897463 3.888422 2.157935 4.051687 3.410438 2.311994 3.826219 5.618096 4.321993 0.000000 6.199056 4.860720 3.848988 2.600504 4.700853 5.459859 3.427967 6.822567 2.165239 3.883574 7.964852 7.177170 1.094849 3.407257 2.162257 9.226122 8.555595 2.593404 9.488983 4.785652 5.689753 4.975458 8.000328 6.533737 0.000000 5.054448 5.953128 6.140869 6.113992 4.680842 5.312246 3.420456 6.681549 3.888428 2.157075 7.209522 7.664476 3.402201 1.091074 2.160933 8.556995 8.940553 5.365094 9.338812 5.533934 4.808343 2.462344 6.739868 7.578565 4.310723 0.000000 6.405903 6.076171 5.706312 4.930890 5.417622 6.155293 3.911909 7.630403 3.419766 3.412466 8.484825 8.344017 2.157799 2.163624 1.089623 9.846529 9.723822 4.591519 10.404982 5.926422 5.961221 4.301349 8.220500 7.955002 2.491083 2.493981 0.000000 5.377160 5.896758 7.650739 9.026657 5.692968 4.661753 6.974927 3.411009 8.045886 7.342585 2.157083 3.887523 9.266639 8.659768 9.545426 1.089132 3.408999 8.213873 2.159450 6.033561 4.672565 6.771472 2.477945 4.977544 10.120956 9.115574 10.574743 0.000000 5.415130 5.239295 5.440689 7.137915 5.113088 4.681432 6.547063 3.411676 7.066431 7.602570 3.888052 2.156272 8.468153 8.911882 9.299502 3.408191 1.089178 6.508131 2.160242 4.578497 5.567747 7.548832 4.976931 2.482784 9.013993 9.750515 10.372699 4.308383 0.000000 6.003368 6.322273 7.356690 8.966104 6.167209 5.390197 7.632894 3.890067 8.469497 8.368638 3.410235 3.409025 9.832899 9.739538 10.407760 2.159795 2.160634 8.240872 1.088794 6.043275 5.885524 8.012351 4.305348 4.308063 10.544037 10.391738 11.486651 2.488437 2.487682 0.000000 5.152338 3.725276 0.996920 2.333340 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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 1.21398 0.76700 1.31695 1.27052 1.06751 0.48855 0.45600 0.29405 0.02403 0.03377 0.02307 1.21536 0.76707 1.32852 1.24045 1.09071 0.48778 0.42194 0.31444 0.02596 0.03000 0.02250 1.13229 0.85945 0.94536 0.88452 1.18688 1.06405 1.22063 0.41912 0.30019 0.44345 1.13245 0.85921 0.97272 0.84129 1.12909 1.20229 1.07911 0.36178 0.33221 0.28413 1.17445 0.81383 0.71099 0.88967 0.87190 0.93035 0.76687 0.11062 0.38166 0.08680 1.17451 0.81380 0.71881 0.84947 0.88997 0.89178 0.77291 0.14002 0.36347 0.10219 1.17435 0.81378 0.75560 0.35832 0.88814 0.92382 0.78847 -0.22269 -0.16575 0.15317 1.17436 0.81394 0.75653 0.34386 0.88771 0.92304 0.79410 -0.20787 -0.24782 0.14828 1.17428 0.81380 0.75380 0.44841 0.92428 0.87929 0.83074 -0.09412 -0.03401 0.17376 1.17435 0.81396 0.75435 0.53203 0.92782 0.92314 0.78004 0.12286 0.08933 0.22345 1.17437 0.81401 0.75489 0.54520 0.92235 0.92897 0.77532 0.07809 0.20063 0.22852 1.17435 0.81399 0.75380 0.52357 0.93691 0.92098 0.77362 0.09600 0.11202 0.20221 1.17437 0.81396 0.75498 0.55901 0.91888 0.93601 0.76513 0.12759 0.11516 0.20659 1.17440 0.81409 0.75870 0.51982 0.91489 0.94132 0.76025 0.00152 0.14634 0.20626 1.17438 0.81412 0.75588 0.53023 0.93715 0.91516 0.77259 0.13599 -0.01386 0.21331 1.17438 0.81412 0.75631 0.51056 0.93066 0.92465 0.76706 0.07406 0.05292 0.21865 1.17438 0.81411 0.75584 0.51967 0.92036 0.93495 0.76785 -0.02225 0.14218 0.23633 1.17456 0.81371 0.80477 0.27122 0.76407 0.91828 0.79188 0.16335 0.15251 0.10590 1.17439 0.81413 0.75688 0.52227 0.94174 0.91096 0.76568 0.13520 -0.00767 0.22609 0.48964 0.10388 0.50650 0.16150 0.51340 0.22968 0.51915 0.24601 0.51828 0.24236 0.51203 0.21773 0.51743 0.24487 0.51735 0.24036 0.51884 0.24829 0.51895 0.24988 0.51871 0.24594 0.46678 0.14236 0.7544 1.0912 0.9344 1.6227 -113.0743 -114.0149 -142.5266 -8.0411 -1.3680 -6.1910 10.1309 9.1904 -19.3213 -8.0411 -1.3680 -6.1910 -4.2783 -31.0520 -15.5845 3.8319 26.6757 5.1763 -5.5528 -5.1044 10.7236 1.3702 -4785.6393 -1315.9438 -1164.4009 -4.1852 -43.6270 46.2995 -250.3124 -116.2483 -206.1750 -1090.5542 -1221.3877 -467.7853 -138.4244 -77.2871 39.6639 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 0 371.9672999999998 AuxInfo=1/0/N:19,16,17,14,15,11,12,10,13,8,7,9,6,5,18,2,1,3,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:31BrBrOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s3s4s9;s16s17;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.829579 0.000000 4.008625 4.325345 0.000000 5.594659 5.602275 2.300430 0.000000 2.090489 2.905773 2.819803 4.439473 0.000000 2.904315 2.104478 4.031227 5.716331 1.531644 0.000000 2.921779 3.279779 2.991332 3.769214 1.514788 2.600413 0.000000 3.328986 2.941467 4.664768 6.678215 2.592109 1.505453 3.961647 0.000000 3.914151 4.033710 2.464653 2.438149 2.599070 3.827012 1.433649 5.089504 0.000000 3.455884 3.721558 4.404115 4.882514 2.520441 3.063298 1.420062 4.518165 2.446619 0.000000 4.093240 3.832504 6.066206 8.044318 3.784213 2.518265 5.043495 1.417936 6.300425 5.295881 0.000000 3.779769 3.577545 4.300208 6.515142 3.098561 2.559032 4.559965 1.419746 5.409238 5.434790 2.445660 0.000000 5.028104 4.953818 3.713825 2.783069 3.884512 4.976507 2.466738 6.348664 1.425018 2.798357 7.472752 6.782604 0.000000 4.681103 4.707047 5.202111 5.063414 3.834611 4.418999 2.473254 5.898003 2.842420 1.406292 6.646478 6.796171 2.432369 0.000000 5.356148 5.249961 4.925013 4.186460 4.375102 5.226588 2.861929 6.697715 2.469442 2.439002 7.631659 7.384751 1.404440 1.414234 0.000000 5.046518 4.982000 6.960435 9.079790 4.966971 3.823882 6.329484 2.458216 7.523318 6.673398 1.411553 2.826778 8.760920 8.038713 8.995936 0.000000 4.793881 4.783789 5.486335 7.754081 4.463097 3.846713 5.948030 2.454227 6.791066 6.781199 2.820408 1.409171 8.176949 8.160050 8.784415 2.446609 0.000000 4.440920 4.567015 1.406110 1.255387 3.184576 4.481710 2.629107 5.459321 1.498008 3.878099 6.810693 5.385549 2.441256 4.331026 3.767051 7.871878 6.673681 0.000000 5.348933 5.381045 6.718031 8.955530 5.244588 4.345240 6.714358 2.840203 7.737305 7.318545 2.446113 2.449789 9.073643 8.711882 9.511260 1.413367 1.415756 7.815975 0.000000 2.549647 3.174953 1.959903 3.956529 1.093922 2.189027 2.171633 2.808685 2.720026 3.443203 4.170339 2.778397 4.135282 4.640047 4.919872 5.160367 4.113891 2.742030 5.140558 0.000000 3.146758 2.558214 4.914523 6.375257 2.200133 1.100128 2.846249 2.164657 4.222988 2.763219 2.606506 3.466984 5.162084 4.064187 5.112662 4.015367 4.617175 5.153476 4.839640 3.113285 0.000000 3.308747 3.764503 5.094518 5.870266 2.696027 2.785918 2.173253 4.130949 3.439453 1.095019 4.648574 5.249812 3.893004 2.159756 3.425131 6.033379 6.505220 4.787570 6.841794 3.763865 2.136206 0.000000 4.317368 3.973727 6.610868 8.413888 4.054963 2.711101 5.086259 2.178731 6.441805 5.036861 1.096901 3.439776 7.473653 6.305537 7.428472 2.176299 3.917308 7.169619 3.439172 4.676875 2.332907 4.225607 0.000000 3.795734 3.524276 3.352656 5.597400 2.854027 2.787131 4.211274 2.185741 4.803350 5.306647 3.442293 1.095843 6.206376 6.595758 6.983143 3.922469 2.170050 4.540140 3.439048 2.180408 3.847054 5.345336 4.350077 0.000000 5.881465 5.732482 3.956126 2.361966 4.756109 5.907265 3.444231 7.219876 2.161573 3.892369 8.411783 7.510860 1.094278 3.432798 2.178571 9.660895 8.884257 2.555549 9.873667 4.818312 6.184343 4.987027 8.478160 6.821696 0.000000 5.352330 5.357644 6.279726 6.129634 4.691565 5.063436 3.458524 6.511869 3.937556 2.171124 7.075838 7.543335 3.428968 1.095211 2.183069 8.476074 8.867433 5.425648 9.284540 5.587667 4.498474 2.481754 6.577138 7.455938 4.346603 0.000000 6.383120 6.190073 5.865551 4.803856 5.469710 6.286636 3.956600 7.769029 3.458138 3.435197 8.668919 8.471573 2.171200 2.184801 1.094688 10.045823 9.873071 4.611926 10.590920 5.998178 6.115170 4.332811 8.412272 8.058950 2.515067 2.524806 0.000000 5.837538 5.809635 8.021087 10.109976 5.897894 4.693241 7.196781 3.448142 8.453301 7.389247 2.175643 3.922105 9.639648 8.718317 9.767207 1.095332 3.441124 8.888841 2.179835 6.183715 4.688574 6.639539 2.503186 5.017790 10.577917 9.048329 10.791263 0.000000 5.450664 5.507370 5.637510 7.913428 5.136470 4.729158 6.597468 3.445070 7.272929 7.565622 3.915859 2.172701 8.684580 8.920451 9.423149 3.439410 1.095459 6.935506 2.179790 4.585892 5.589715 7.392641 5.012757 2.494014 9.294091 9.695876 10.508421 4.347059 0.000000 6.298959 6.411052 7.644838 9.911011 6.311121 5.440768 7.792630 3.935760 8.790264 8.405847 3.439828 3.441824 10.141222 9.801334 10.600126 2.180298 2.182064 8.800810 1.095558 6.154542 5.913119 7.911912 4.345036 4.341657 10.921841 10.363993 11.681610 2.513637 2.511951 0.000000 4.815545 5.087905 0.995590 2.336648 3.772634 4.917190 3.974352 5.391923 3.299069 5.379539 6.800544 4.811668 4.398131 6.108232 5.699926 7.576368 5.853560 1.957950 7.172161 2.826751 5.850821 6.089111 7.430151 3.771273 4.427405 7.196254 6.569249 8.657951 5.821706 8.022486 0.000000 0.3394918 0.1787108 0.1580333 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9316 NPrTT= 46765 LenC2= 8355 LenP2D= 27380. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 216 RedAO= T EigKep= 6.35D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 213 213 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -754.742208429906 -754.749974727225 -0.007766297319 -754.940657013104 -0.190682285879 -754.146445107252 0.794211905852 -754.958055529578 -0.811610422326 -755.042637344157 -0.084581814579 -755.043680608572 -0.001043264415 -755.043777692748 -0.000097084176 -755.043814445545 -0.000036752797 -755.043815959007 -0.000001513462 -755.043816094370 -0.000000135363 -755.043816129160 -0.000000034790 -755.043816131805 -0.000000002645 -755.043816132169 -0.000000000364 -755.043816132200 -0.000000000031 -755.043816132183 0.000000000018 -755.043816132 16 7.344283090322e+02 -4.328612372996e+03 1.549075622480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904986. IVT= 161172 IEndB= 161172 NGot= 402653184 MDV= 127857247 LenX= 127857247 LenY= 127810150 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.96803141e-01 4.29316397e-01 3.67634180e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 8 8 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 0.007286593 0.009996343 0.016550433 -0.002437417 -0.005765949 -0.021904896 0.019097452 -0.009956887 0.023426593 -0.037786133 -0.028951947 -0.049363913 -0.003207554 -0.023967855 -0.000905828 0.009576639 0.017544675 0.005875700 0.003870560 -0.000367748 0.009028581 -0.003834426 0.004422270 -0.004827046 -0.007935677 -0.006106704 -0.002626222 0.003200290 0.006791867 -0.000489941 -0.000475973 0.003704759 -0.002209109 -0.003296460 -0.004266650 0.002483994 -0.007429690 -0.005807685 -0.005257479 -0.002297010 0.011041989 0.000607659 -0.010664151 0.001667504 -0.001786759 0.007480694 0.007778450 -0.000570172 0.000485460 -0.009715065 0.002633612 0.020464233 0.018698621 0.033280222 0.010376931 -0.001942119 0.001906277 -0.001614339 0.018785786 -0.007696618 0.000587617 -0.008627497 0.003154008 0.001910783 -0.001026346 0.002041870 -0.002386787 0.004347738 -0.001401192 -0.002848864 -0.002724400 -0.000220719 0.001305397 -0.000830707 -0.000363856 -0.000690155 0.002929295 0.000303849 -0.003507964 0.000864005 -0.000437304 0.003259876 0.002997418 -0.000296165 0.001200415 -0.004128645 0.001088602 0.004518313 -0.001036487 0.000684521 -0.004208652 0.003651972 -0.002708703 0.049363913 0.011023665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -755.064612462709 -755.064656898871 -0.000044436162 -755.064656827502 0.000000071370 -755.064657091566 -0.000000264065 -755.064657153566 -0.000000062000 -755.064657160430 -0.000000006863 -755.064657160902 -0.000000000472 -755.064657160955 -0.000000000053 -755.064657160932 0.000000000023 -755.064657161 9 7.335509898860e+02 -4.257312490462e+03 1.513859789617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904986. IVT= 161172 IEndB= 161172 NGot= 402653184 MDV= 127857247 LenX= 127857247 LenY= 127810150 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.825557 -18.775659 -10.052709 -9.982815 -9.976158 -9.953837 -9.949836 -9.934454 -9.931960 -9.928969 -9.928378 -9.928030 -9.919968 -9.919077 -9.918796 -9.918019 -9.917783 -1.030127 -0.946156 -0.817073 -0.798339 -0.771351 -0.734468 -0.718207 -0.704764 -0.695752 -0.687652 -0.653886 -0.618937 -0.601723 -0.563704 -0.555602 -0.549150 -0.526624 -0.496138 -0.476222 -0.452706 -0.443247 -0.431139 -0.422242 -0.419947 -0.412479 -0.407422 -0.400166 -0.392869 -0.389384 -0.383686 -0.371081 -0.360146 -0.349665 -0.336758 -0.329317 -0.324379 -0.320305 -0.314687 -0.304222 -0.289283 -0.259744 -0.253241 -0.250397 -0.247561 -0.245512 -0.244302 -0.239498 -0.236607 -0.222774 -0.112789 -0.097931 -0.077165 -0.049416 -0.045663 -0.012777 -0.010058 0.012210 0.038776 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1.196426 1.202196 1.234886 1.286230 1.298693 1.340366 1.446405 1.470890 1.530910 1.602504 1.736555 6.043123 7.348935 22.259002 22.351786 22.472513 22.508156 22.543517 22.555289 22.562760 22.599940 22.632446 22.655935 22.660252 22.675845 22.698821 22.761744 22.766690 41.459458 41.535961 29.115883 29.116995 15.956368 15.958209 15.957108 15.955016 15.954033 15.955059 15.955205 15.953758 15.954622 15.954789 15.954590 15.956017 15.954360 15.955873 15.955742 2.503800 2.848301 1.374292 1.446956 1.286696 0.819053 1.572883 1.410115 1.157025 1.598943 1.415863 1.733398 1.460928 1.428408 1.487553 1.674020 1.396993 1.295831 1.059369 1.480287 1.517765 1.377551 1.426903 1.803987 1.447203 1.307829 1.329279 1.239864 1.258333 1.216183 1.581301 1.562930 1.248671 1.081034 1.456006 1.272981 1.474337 1.309761 1.277462 2.322112 0.937569 1.187808 0.783477 2.138175 0.834919 1.218720 1.006967 1.092131 1.049895 1.540188 1.513794 1.416058 1.378008 1.467449 1.878473 1.484023 0.955011 1.025595 0.262295 0.416803 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2.851005 2.748491 2.768931 2.749843 2.894270 2.897583 2.972142 4.881015 5.170465 3.022612 3.397410 57.401848 57.405795 57.404529 57.412788 57.405634 57.404925 57.401994 57.403443 57.398059 57.395295 57.380038 57.395901 57.396274 57.381219 57.380471 105.851874 105.840858 7.335509898860D+02 PT4530S 2018-03-28T11:37:32.000+02:00 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 Br Br O O 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 0.044576 0.055269 -0.455958 -0.194286 -0.737130 -0.716908 0.532794 0.613877 0.129748 -0.341344 -0.422343 -0.307457 -0.371682 -0.237599 -0.234938 -0.223370 -0.243415 0.039765 -0.239678 0.406482 0.331994 0.256921 0.234840 0.239360 0.270244 0.237705 0.242291 0.232872 0.231162 0.235346 0.390861 0.00000 -9.95384 -9.94984 -9.93445 -9.93196 -9.92897 -9.92838 -9.92803 -9.91997 -9.91908 -9.91880 -9.91802 -9.91778 -1.03013 -0.94616 -0.81707 -0.79834 -0.77135 -0.73447 -0.71821 -0.70476 -0.69575 -0.68765 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82556 -18.77566 -10.05271 -9.98282 -9.97616 -9.95384 -9.94984 -9.93445 -9.93196 -9.92897 -9.92838 -9.92803 -9.91997 -9.91908 -9.91880 -9.91802 -9.91778 -1.03013 -0.94616 -0.81707 -0.79834 -0.77135 -0.73447 -0.71821 -0.70476 -0.69575 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0.19291 0.13321 -0.60586 0.17950 -0.12960 -0.08173 -0.19919 0.10619 0.04874 0.02076 0.16906 -0.22264 -0.55939 0.01975 -0.14093 0.05489 0.07513 0.17118 -0.18856 0.10498 -0.06683 0.02260 -0.01830 0.02533 -0.15638 -0.04533 0.08668 -0.18052 0.07067 0.05688 0.07593 0.01746 0.05899 0.06159 -0.00865 -0.05061 -0.14986 0.53651 -0.10599 0.16290 -0.07669 -0.05121 -0.00744 -0.12136 -0.21603 0.21314 -0.03061 0.01481 0.18900 0.02274 0.08893 -0.01350 0.03620 -0.15954 0.07694 0.10209 -0.07914 -0.07475 0.03311 -0.20734 -0.18778 -0.36134 0.23383 0.44118 -0.56440 0.05300 -1.54735 0.52615 0.20210 -0.51242 0.02199 -0.26048 -0.34363 -0.16584 -0.08437 0.39299 -0.46407 -0.31873 -0.00328 -0.47858 0.81365 0.13162 -0.64182 0.15741 0.03901 -0.23748 -0.08858 0.04225 -0.04998 -0.09552 0.00661 0.05778 0.02437 -0.02597 -0.01523 -0.13774 0.39030 0.08969 -0.04504 -0.02185 0.00191 0.06233 -0.02340 0.00102 0.05020 0.04732 0.01661 0.00253 0.02181 -0.00436 0.00100 0.01473 -0.02021 -0.00986 -0.00701 -0.00675 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21659 0.76616 1.34408 1.33712 0.95590 0.52850 0.53297 0.23410 0.03084 0.04092 0.01872 1.21691 0.76561 1.33866 1.33893 0.95900 0.52864 0.53928 0.23879 0.03159 0.03813 0.01927 1.13235 0.85938 0.94992 0.89766 1.13178 1.04889 1.26888 0.37222 0.28681 0.51790 1.13254 0.85915 0.97624 0.85817 1.13921 1.20920 1.02541 0.31511 0.35363 0.37747 1.17453 0.81378 0.71967 0.87022 0.87645 0.98595 0.67634 0.10839 0.34356 0.11974 1.17458 0.81382 0.72542 0.82995 0.89446 0.94564 0.68207 0.13180 0.31672 0.13800 1.17441 0.81382 0.75438 0.41127 0.88602 0.92101 0.76569 -0.22361 -0.22297 0.17934 1.17438 0.81397 0.75548 0.37282 0.88249 0.92200 0.78625 -0.19378 -0.30831 0.18661 1.17433 0.81386 0.74883 0.51814 0.92560 0.87042 0.81212 -0.09847 -0.02730 0.21738 1.17437 0.81398 0.75461 0.54218 0.93341 0.92243 0.76214 0.09600 0.06402 0.21524 1.17440 0.81402 0.75437 0.56339 0.91624 0.93272 0.75931 0.07346 0.19218 0.22675 1.17438 0.81401 0.75394 0.54943 0.93244 0.92189 0.75816 0.08661 0.10243 0.21576 1.17441 0.81397 0.75655 0.56965 0.92568 0.94521 0.73198 0.12979 0.06514 0.21501 1.17443 0.81409 0.75851 0.54055 0.91379 0.94803 0.73867 -0.01161 0.14506 0.22692 1.17441 0.81413 0.75604 0.54283 0.93698 0.91838 0.75297 0.11910 -0.01753 0.23401 1.17441 0.81414 0.75590 0.52344 0.92397 0.92580 0.75591 0.07526 0.03730 0.23712 1.17441 0.81412 0.75534 0.53205 0.91156 0.93931 0.75513 -0.02059 0.13775 0.24073 1.17464 0.81374 0.80467 0.27051 0.78722 0.91986 0.72686 0.07437 0.13894 0.17093 1.17443 0.81415 0.75756 0.53544 0.93638 0.91232 0.74865 0.13250 -0.01689 0.23818 0.50493 0.08716 0.51392 0.17195 0.51640 0.25195 0.51555 0.25675 0.51598 0.25249 0.50919 0.21031 0.51492 0.24773 0.51447 0.24400 0.51554 0.25312 0.51564 0.25500 0.51535 0.25167 0.46777 0.13937 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 Br Br O O 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 -0.005903 -0.014804 -0.465790 -0.246132 -0.688643 -0.652453 0.540638 0.608092 0.045083 -0.278385 -0.406841 -0.309056 -0.327398 -0.248427 -0.231318 -0.223255 -0.239805 0.118276 -0.232726 0.407908 0.314130 0.231653 0.227695 0.231534 0.280503 0.237358 0.241529 0.231334 0.229366 0.232971 0.392866 0.00000 5.01685596e-01 5.04948351e-01 8.96228859e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2752 1.2835 0.2278 1.8235 -115.7227 -113.1116 -142.8341 -11.0310 3.0478 -1.4437 8.1668 10.7779 -18.9447 -11.0310 3.0478 -1.4437 48.2805 -31.4339 -22.1253 18.0134 48.4857 -4.1905 -15.3655 -18.2399 -1.5180 2.5059 -5366.4400 -1286.4853 -1232.6981 -273.4334 76.5819 -111.1795 -2.3036 -28.3238 42.8261 -1238.1705 -1325.9674 -485.7447 -21.1403 -10.7780 13.7019 0 -755.0646572 7.425E-9 1.63E-5 6.0717987,8.0130879,-14.0848866,-8.2012723,2.2659421,-1.0733806 C01 [X(C15H12Br2O2)] 0.5016856 0.5049484 0.0896229 @ -0.000000111 0.000005873 0.000022947 -0.000013096 -0.000007600 -0.000027399 -0.000030867 -0.000041023 0.000001421 -0.000015348 -0.000009318 -0.000006576 0.000022497 0.000004944 -0.000087980 0.000001966 0.000013796 0.000045900 0.000024222 0.000023653 0.000042949 -0.000003654 0.000015985 0.000006309 -0.000000080 0.000019589 0.000005949 -0.000007459 -0.000010707 -0.000007895 -0.000018326 0.000000924 0.000008477 0.000018060 -0.000018041 0.000007929 -0.000003518 -0.000003044 0.000007383 0.000020969 -0.000000248 -0.000007127 -0.000024633 -0.000010106 -0.000003562 0.000016237 -0.000012413 0.000003936 -0.000018577 -0.000005702 0.000003452 0.000007089 -0.000018090 -0.000007266 0.000005468 0.000017965 0.000002352 0.000007731 0.000022136 0.000013406 0.000006572 -0.000003806 -0.000013761 0.000001791 0.000003943 -0.000013539 0.000001227 0.000001372 -0.000000677 -0.000008557 0.000005055 -0.000003457 0.000002665 -0.000004910 -0.000006060 -0.000001961 0.000002089 0.000002305 0.000003604 0.000003827 -0.000007602 -0.000000921 0.000003248 0.000001340 0.000003672 -0.000000214 0.000003594 0.000000978 -0.000002093 0.000004129 0.000002362 0.000002917 0.000009121 371.9672999999998 AuxInfo=1/0/N:19,16,17,14,15,11,12,10,13,8,7,9,6,5,18,2,1,3,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:31BrBrOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s3s4s9;s16s17;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000285907 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.9672999999998 0 1 AuxInfo=1/0/N:19,16,17,14,15,11,12,10,13,8,7,9,6,5,18,2,1,3,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:31BrBrOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s3s4s9;s16s17;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10691.inp" -scrdir="/scratch/" chk=000285907-Freq.chk nprocshared=4 mem=3GB #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 000285907 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 79 79 16 16 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 78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 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 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| 0.000121 0.000034 0.109147 0.030929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.263637e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1254.8370380634 216 494 216 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 371.9672999999998 AuxInfo=1/0/N:19,16,17,14,15,11,12,10,13,8,7,9,6,5,18,2,1,3,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:31BrBrOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s3s4s9;s16s17;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.829579 0.000000 4.008626 4.325345 0.000000 5.594659 5.602275 2.300430 0.000000 2.090490 2.905773 2.819804 4.439473 0.000000 2.904315 2.104478 4.031227 5.716330 1.531644 0.000000 2.921779 3.279778 2.991332 3.769214 1.514787 2.600412 0.000000 3.328987 2.941466 4.664768 6.678214 2.592110 1.505454 3.961647 0.000000 3.914152 4.033710 2.464653 2.438149 2.599071 3.827012 1.433650 5.089504 0.000000 3.455884 3.721558 4.404115 4.882514 2.520441 3.063298 1.420062 4.518166 2.446619 0.000000 4.093239 3.832504 6.066205 8.044317 3.784213 2.518265 5.043495 1.417935 6.300424 5.295882 0.000000 3.779769 3.577545 4.300208 6.515141 3.098561 2.559033 4.559966 1.419747 5.409239 5.434791 2.445660 0.000000 5.028105 4.953818 3.713825 2.783068 3.884512 4.976507 2.466739 6.348665 1.425018 2.798357 7.472752 6.782605 0.000000 4.681104 4.707047 5.202111 5.063414 3.834612 4.419000 2.473254 5.898004 2.842420 1.406292 6.646478 6.796172 2.432369 0.000000 5.356148 5.249961 4.925013 4.186459 4.375102 5.226588 2.861929 6.697716 2.469442 2.439002 7.631659 7.384752 1.404441 1.414234 0.000000 5.046518 4.982000 6.960435 9.079790 4.966971 3.823882 6.329484 2.458215 7.523318 6.673398 1.411553 2.826778 8.760921 8.038713 8.995936 0.000000 4.793882 4.783789 5.486335 7.754081 4.463097 3.846713 5.948030 2.454227 6.791066 6.781199 2.820408 1.409170 8.176950 8.160050 8.784416 2.446609 0.000000 4.440921 4.567016 1.406110 1.255386 3.184577 4.481711 2.629108 5.459322 1.498009 3.878099 6.810693 5.385550 2.441256 4.331026 3.767052 7.871878 6.673682 0.000000 5.348933 5.381045 6.718031 8.955529 5.244588 4.345240 6.714358 2.840203 7.737305 7.318545 2.446114 2.449789 9.073644 8.711882 9.511260 1.413367 1.415755 7.815975 0.000000 2.549648 3.174953 1.959903 3.956529 1.093922 2.189027 2.171633 2.808686 2.720026 3.443204 4.170338 2.778397 4.135283 4.640048 4.919872 5.160367 4.113891 2.742031 5.140558 0.000000 3.146758 2.558214 4.914523 6.375256 2.200133 1.100128 2.846249 2.164658 4.222988 2.763219 2.606506 3.466985 5.162084 4.064187 5.112662 4.015368 4.617175 5.153476 4.839641 3.113286 0.000000 3.308748 3.764503 5.094518 5.870266 2.696027 2.785918 2.173252 4.130950 3.439453 1.095020 4.648574 5.249813 3.893005 2.159757 3.425132 6.033378 6.505220 4.787571 6.841794 3.763866 2.136206 0.000000 4.317368 3.973726 6.610868 8.413888 4.054963 2.711102 5.086259 2.178731 6.441805 5.036862 1.096900 3.439776 7.473654 6.305537 7.428472 2.176299 3.917307 7.169620 3.439172 4.676875 2.332907 4.225608 0.000000 3.795734 3.524276 3.352656 5.597399 2.854027 2.787131 4.211274 2.185741 4.803350 5.306647 3.442293 1.095843 6.206376 6.595759 6.983143 3.922469 2.170051 4.540141 3.439048 2.180408 3.847054 5.345336 4.350077 0.000000 5.881465 5.732483 3.956125 2.361966 4.756109 5.907265 3.444232 7.219877 2.161573 3.892368 8.411783 7.510861 1.094278 3.432797 2.178571 9.660895 8.884257 2.555549 9.873667 4.818313 6.184343 4.987027 8.478161 6.821696 0.000000 5.352330 5.357644 6.279726 6.129634 4.691565 5.063436 3.458524 6.511869 3.937556 2.171124 7.075838 7.543335 3.428968 1.095211 2.183069 8.476074 8.867433 5.425649 9.284540 5.587667 4.498474 2.481754 6.577139 7.455938 4.346603 0.000000 6.383121 6.190073 5.865551 4.803857 5.469710 6.286636 3.956600 7.769029 3.458139 3.435197 8.668918 8.471574 2.171200 2.184801 1.094688 10.045823 9.873072 4.611927 10.590921 5.998179 6.115169 4.332812 8.412272 8.058950 2.515067 2.524806 0.000000 5.837538 5.809635 8.021087 10.109976 5.897894 4.693241 7.196781 3.448142 8.453301 7.389248 2.175643 3.922105 9.639649 8.718318 9.767208 1.095332 3.441123 8.888842 2.179836 6.183715 4.688575 6.639539 2.503186 5.017791 10.577918 9.048329 10.791264 0.000000 5.450664 5.507370 5.637510 7.913428 5.136470 4.729158 6.597468 3.445070 7.272929 7.565622 3.915859 2.172700 8.684580 8.920452 9.423149 3.439410 1.095460 6.935506 2.179790 4.585892 5.589715 7.392641 5.012756 2.494013 9.294091 9.695876 10.508421 4.347059 0.000000 6.298959 6.411052 7.644839 9.911011 6.311121 5.440768 7.792630 3.935759 8.790264 8.405847 3.439828 3.441824 10.141223 9.801335 10.600127 2.180298 2.182064 8.800811 1.095558 6.154542 5.913119 7.911912 4.345035 4.341658 10.921842 10.363993 11.681610 2.513637 2.511951 0.000000 4.815546 5.087906 0.995591 2.336649 3.772634 4.917190 3.974353 5.391923 3.299069 5.379539 6.800544 4.811668 4.398131 6.108233 5.699927 7.576368 5.853561 1.957951 7.172160 2.826751 5.850822 6.089112 7.430151 3.771272 4.427406 7.196254 6.569250 8.657951 5.821706 8.022486 0.000000 C15H12Br2O2 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 0 371.9672999999998 AuxInfo=1/0/N:19,16,17,14,15,11,12,10,13,8,7,9,6,5,18,2,1,3,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:31BrBrOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s3s4s9;s16s17;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3394918 0.1787107 0.1580333 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= 9316 NPrTT= 46765 LenC2= 8355 LenP2D= 27380. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 216 RedAO= T EigKep= 6.35D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 213 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -754.778736835609 -754.728069733522 0.050667102087 -754.941645148780 -0.213575415258 -754.869888820523 0.071756328257 -755.039050277185 -0.169161456661 -755.063478353147 -0.024428075963 -755.064460203325 -0.000981850177 -755.064660843988 -0.000200640663 -755.064690182935 -0.000029338948 -755.064693327146 -0.000003144211 -755.064693896342 -0.000000569196 -755.064693950562 -0.000000054220 -755.064693954121 -0.000000003559 -755.064693954862 -0.000000000741 -755.064693954942 -0.000000000081 -755.064693954923 0.000000000020 -755.064693955 16 7.335508457036e+02 -4.257312640505e+03 1.513860062784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905338. IVT= 161524 IEndB= 161524 NGot= 402653184 MDV= 127856895 LenX= 127856895 LenY= 127809798 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652654 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753238. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 94 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 5.54D+02 9.56D+00. AX will form 94 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 1.62D+02 2.50D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 6.98D-01 9.10D-02. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 3.36D-04 1.95D-03. 80 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 7.75D-08 2.45D-05. 10 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 1.04D-11 3.07D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 2.08D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 466 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.050 32.953 162.728 -5.748 -4.906 194.669 471.475 93.595 314.802 11.320 -6.601 412.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2354S 2018-03-28T11:47:34.000+02:00 -18.82555 -18.77565 -10.05271 -9.98282 -9.97615 -9.95384 -9.94984 -9.93445 -9.93196 -9.92897 -9.92838 -9.92803 -9.91997 -9.91908 -9.91879 -9.91802 -9.91778 -1.03012 -0.94615 -0.81707 -0.79834 -0.77135 -0.73446 -0.71821 -0.70476 -0.69575 -0.68765 -0.65388 -0.61894 -0.60172 -0.56370 -0.55560 -0.54915 -0.52662 -0.49614 -0.47622 -0.45271 -0.44325 -0.43114 -0.42224 -0.41994 -0.41248 -0.40742 -0.40016 -0.39287 -0.38938 -0.38368 -0.37108 -0.36014 -0.34966 -0.33676 -0.32932 -0.32438 -0.32030 -0.31468 -0.30422 -0.28928 -0.25974 -0.25324 -0.25039 -0.24756 -0.24551 -0.24430 -0.23950 -0.23661 -0.22277 -0.11279 -0.09793 -0.07716 -0.04941 -0.04566 -0.01277 -0.01006 0.01222 0.03879 0.04551 0.04811 0.05895 0.06232 0.06707 0.08413 0.08812 0.09513 0.10055 0.10751 0.11956 0.12078 0.12562 0.13084 0.13366 0.13764 0.14826 0.16013 0.16506 0.17587 0.18586 0.19078 0.19858 0.20929 0.22490 0.23100 0.23487 0.25639 0.26117 0.26551 0.27037 0.27349 0.29094 0.29735 0.30561 0.31018 0.32174 0.32741 0.33681 0.33847 0.34716 0.35079 0.35380 0.35575 0.36029 0.36154 0.36364 0.37222 0.37948 0.38098 0.38295 0.38919 0.39574 0.40270 0.40870 0.41201 0.41477 0.41689 0.42317 0.42381 0.42996 0.43293 0.44570 0.45332 0.45688 0.47672 0.48867 0.49872 0.50825 0.51653 0.52965 0.53826 0.54002 0.54616 0.58005 0.59281 0.60082 0.60656 0.61272 0.61825 0.62496 0.63646 0.65744 0.66353 0.69474 0.70165 0.70867 0.73727 0.76278 0.76380 0.78663 0.81392 0.85290 0.86934 0.88357 0.90635 0.91369 0.91978 0.93894 0.95876 0.96697 0.99317 1.00721 1.02700 1.03624 1.07122 1.09757 1.11602 1.14124 1.15650 1.15817 1.19642 1.20220 1.23488 1.28623 1.29869 1.34036 1.44641 1.47089 1.53089 1.60251 1.73657 6.04312 7.34893 22.25900 22.35179 22.47251 22.50816 22.54352 22.55529 22.56276 22.59994 22.63245 22.65593 22.66025 22.67585 22.69882 22.76174 22.76669 41.45946 41.53597 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 Br Br O O 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 -0.005857 -0.014746 -0.465790 -0.246145 -0.688702 -0.652628 0.540621 0.608153 0.044917 -0.278330 -0.406866 -0.309081 -0.327345 -0.248387 -0.231352 -0.223226 -0.239775 0.118380 -0.232758 0.407961 0.314167 0.231653 0.227695 0.231543 0.280495 0.237346 0.241544 0.231322 0.229353 0.232983 0.392857 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 Br Br O O C C C C C C C C C C C C C C C -0.005857 -0.014746 -0.072933 -0.246145 -0.280742 -0.338461 0.540621 0.608153 0.044917 -0.046677 -0.179171 -0.077539 -0.046850 -0.011041 0.010191 0.008096 -0.010422 0.118380 0.000225 0.00000 -5.14771069e-01 -4.79665063e-02 -4.97517651e-01 2.65050138e+02 3.29534122e+01 1.62728241e+02 -5.74766218e+00 -4.90563393e+00 1.94669356e+02 -0.7158 -0.0007 -0.0006 -0.0002 3.9220 5.3622 15.0752 26.9983 34.6227 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0082 26.9561 34.6162 36.8927 53.6301 68.3144 98.3263 108.3080 131.2337 159.8875 193.9069 205.4250 227.2939 252.1263 278.7139 377.7893 400.5277 418.7463 422.3450 464.7850 479.2733 531.2131 550.8884 577.6440 592.9907 603.7785 613.4578 620.1790 639.4894 692.1580 696.2593 726.3576 770.3021 777.8210 787.5913 820.4811 844.5538 850.4492 896.4612 923.4686 975.0262 981.0876 990.2706 997.7853 1007.1343 1008.9120 1025.1596 1048.9520 1061.2345 1081.1193 1099.1326 1136.3668 1168.3307 1174.0385 1179.0612 1180.9006 1193.0014 1215.5648 1225.7044 1256.3998 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