Gaussian 09 GINC-KIMIK2074 CBGUSER 000257561 EM64L-G09RevD.01 23-Feb-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 294.0808999999999 0 1 AuxInfo=1/0/N:16,13,14,9,10,11,8,15,12,7,1,6,5,3,4,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28BrSO1O1O1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s1s8;s6;s9s12;s10s12;s5s6;s15;s8;s8;s9;s10;s11;s11;s13;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2704.inp" -scrdir="/scratch/" chk=000257561.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 000257561 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 79 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 (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 1 2 2 2 2 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 11 3 4 7 8 15 12 15 25 9 10 11 17 18 13 19 14 20 21 22 13 14 23 24 16 26 27 28 1.9769 1.4555 1.4507 1.7237 1.7845 1.2101 1.4216 1.4261 1.024 1.4004 1.4003 1.508 1.1129 1.1104 1.3915 1.0973 1.3909 1.0977 1.1103 1.107 1.4086 1.4162 1.0968 1.0869 1.5003 1.0991 1.1052 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 12 12 15 2 2 9 2 2 2 11 11 17 7 7 13 7 7 14 1 1 1 8 8 21 6 6 13 9 9 12 10 10 12 5 5 6 15 15 15 26 26 27 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 4 7 8 7 8 8 15 25 25 9 10 10 11 17 18 17 18 18 13 19 19 14 20 20 8 21 22 21 22 22 13 14 14 12 23 23 12 24 24 6 16 16 26 27 28 27 28 28 119.6363 108.9014 107.0705 109.3856 107.1557 103.4607 126.2849 115.7581 117.9561 120.386 119.9185 119.656 110.0353 110.6547 111.4773 110.2764 110.6721 103.575 120.7586 119.9763 119.2625 120.6593 119.8335 119.5051 110.8632 106.3915 105.9844 112.4492 112.5379 108.2223 122.6092 117.2574 120.1328 119.4028 120.1604 120.4344 119.3609 119.7192 120.9173 122.0719 124.5623 113.3656 112.7334 109.7407 112.8391 106.5411 108.0336 106.5828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 3 4 4 4 7 7 7 15 15 25 25 12 12 25 25 2 2 10 10 2 2 9 9 2 2 2 17 17 17 18 18 18 7 7 19 19 7 7 20 20 6 6 14 14 6 6 13 13 5 5 5 6 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 9 10 9 10 9 10 11 17 18 11 17 18 11 17 18 13 14 13 14 5 16 5 16 13 19 13 19 14 20 14 20 1 21 22 1 21 22 1 21 22 12 23 12 23 12 24 12 24 9 23 9 23 10 24 10 24 26 27 28 26 27 28 -158.3436 19.3621 -25.9226 151.7832 88.0156 -94.2786 34.2214 156.3404 -88.959 -95.2851 26.8339 141.5345 149.1787 -88.7023 25.9983 -1.8394 178.4457 177.7984 -1.9165 -0.9384 179.2251 179.4309 -0.4056 179.746 0.3383 2.0342 -177.3735 -179.6068 -0.142 -1.8841 177.5806 -174.9762 -56.0139 66.5191 62.6809 -178.3568 -55.8238 -51.3255 67.6369 -169.8301 -1.001 179.5641 178.4109 -1.024 0.7097 -179.872 -178.7568 0.6615 -179.8939 -0.4606 -0.1869 179.2463 -179.9463 0.6425 0.3313 -179.0798 118.5834 0.0079 -118.6874 -61.585 179.8396 61.1442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 7626 NPrTT= 37757 LenC2= 6732 LenP2D= 21697. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 5.11D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00048 0.00346 0.00674 0.01298 0.01376 0.01457 0.01803 0.01981 0.02023 0.02104 0.02124 0.02143 0.02152 0.02365 0.02627 0.03930 0.04244 0.04574 0.05624 0.06089 0.06453 0.06980 0.07749 0.08568 0.08850 0.11458 0.12338 0.13439 0.15047 0.15378 0.15727 0.15890 0.15972 0.16005 0.16023 0.16085 0.16120 0.16246 0.16402 0.17499 0.19479 0.21341 0.21922 0.22192 0.22702 0.22992 0.23657 0.24606 0.24802 0.25746 0.26566 0.31331 0.32274 0.32464 0.32561 0.32853 0.33139 0.33495 0.33760 0.33920 0.33966 0.33986 0.34242 0.35168 0.36842 0.40605 0.40859 0.41679 0.43814 0.44468 0.45414 0.46071 0.48104 0.53954 0.57244 0.83807 0.95313 RFO step: Lambda=-1.59656767D-08. 1 2 3 0.00098297 0.00000148 0.00000000 0.00000144 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.84285 3.09810 3.09457 3.56301 3.72817 2.38802 2.68186 2.65256 1.93217 2.65310 2.65543 2.86103 2.07928 2.07930 2.66465 2.06983 2.65805 2.06925 2.07760 2.07749 2.69175 2.69273 2.06167 2.07305 2.88275 2.08539 2.08528 2.08580 2.13517 1.88276 1.84984 1.89331 1.85121 1.82853 2.24417 2.01463 2.02438 2.07262 2.05894 2.15036 1.87029 1.81767 1.81554 1.99041 1.98993 1.95948 2.07404 2.10110 2.10766 2.05669 2.10186 2.12420 1.88861 1.84293 1.84297 1.96761 1.96824 1.94364 2.14246 2.04477 2.09590 2.08473 2.11554 2.08290 2.10426 2.08448 2.09442 2.15251 2.13074 1.99994 1.90028 1.90043 1.99302 1.86915 1.89833 1.89876 -2.76103 0.32828 -0.41436 2.67495 1.55691 -1.63696 1.15260 -3.01582 -0.96053 -1.14107 0.97369 3.02898 3.14116 -1.02726 1.02803 -0.02112 3.13180 3.12028 -0.00999 -0.00138 3.14048 3.14041 -0.00091 3.11549 0.00362 0.02909 -3.08279 -3.11303 -0.00254 -0.02622 3.08427 -3.13341 -1.10184 1.11779 1.14795 -3.10366 -0.88403 -1.13444 0.89713 3.11675 -0.00989 3.13780 3.10186 -0.03363 0.00451 3.13863 -3.10556 0.02856 -3.14046 -0.00485 -0.01052 3.12510 -3.13930 0.00981 0.01330 -3.12078 1.02424 -1.00808 -3.13384 -2.11762 2.13325 0.00748 0.00000 -0.00005 0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00003 -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 -0.00001 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 0.00000 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 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00011 0.00013 -0.00014 0.00003 0.00022 -0.00014 0.00002 0.00000 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00009 0.00008 0.00009 0.00009 0.00008 0.00009 0.00009 0.00008 0.00009 -0.00001 -0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00004 0.00002 -0.00005 -0.00005 -0.00004 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00004 0.00001 0.00002 -0.00002 -0.00328 -0.00305 -0.00321 -0.00325 -0.00302 -0.00318 0.00001 -0.00008 0.00003 0.00006 0.00003 -0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00005 -0.00002 0.00000 0.00004 -0.00006 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00004 0.00017 0.00019 0.00018 0.00020 0.00019 0.00021 0.00027 0.00028 0.00028 0.00028 0.00029 0.00029 0.00029 0.00030 0.00030 -0.00018 -0.00018 -0.00009 -0.00009 0.00000 0.00009 -0.00009 0.00000 -0.00003 0.00002 -0.00005 0.00000 0.00003 -0.00005 0.00005 -0.00003 0.00004 0.00001 0.00005 0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00003 0.00004 -0.00002 0.00000 -0.00003 -0.00004 0.00005 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00003 -0.00005 0.00000 -0.00005 -0.00014 -0.00009 -0.00014 -0.00001 -0.00007 0.00002 0.00007 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00005 -0.00002 -0.00001 0.00003 -0.00005 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00012 0.00013 -0.00015 0.00003 0.00022 -0.00019 0.00003 0.00003 0.00019 0.00022 0.00021 0.00023 0.00022 0.00025 0.00036 0.00036 0.00037 0.00036 0.00037 0.00037 0.00038 0.00038 0.00039 -0.00019 -0.00022 -0.00008 -0.00011 0.00002 0.00008 -0.00009 -0.00003 -0.00005 0.00002 -0.00008 -0.00001 0.00007 -0.00004 0.00009 -0.00001 -0.00001 -0.00004 0.00001 -0.00004 -0.00007 -0.00002 -0.00006 -0.00009 -0.00004 0.00003 0.00004 -0.00004 -0.00003 -0.00006 -0.00005 0.00004 0.00006 -0.00004 -0.00005 -0.00001 -0.00002 0.00005 0.00003 0.00003 0.00001 -0.00334 -0.00304 -0.00326 -0.00340 -0.00311 -0.00332 3.84284 3.09802 3.09459 3.56308 3.72817 2.38799 2.68186 2.65257 1.93215 2.65309 2.65542 2.86104 2.07928 2.07930 2.66465 2.06983 2.65805 2.06925 2.07760 2.07749 2.69176 2.69274 2.06168 2.07305 2.88276 2.08538 2.08531 2.08577 2.13516 1.88281 1.84981 1.89330 1.85125 1.82848 2.24414 2.01466 2.02438 2.07260 2.05895 2.15038 1.87028 1.81770 1.81551 1.99040 1.98995 1.95948 2.07403 2.10109 2.10767 2.05668 2.10187 2.12419 1.88862 1.84290 1.84295 1.96761 1.96825 1.94367 2.14246 2.04478 2.09589 2.08474 2.11553 2.08290 2.10427 2.08448 2.09442 2.15250 2.13062 2.00007 1.90013 1.90045 1.99325 1.86896 1.89836 1.89879 -2.76084 0.32850 -0.41415 2.67518 1.55713 -1.63672 1.15296 -3.01546 -0.96016 -1.14071 0.97406 3.02936 3.14153 -1.02688 1.02841 -0.02131 3.13158 3.12019 -0.01010 -0.00136 3.14057 3.14032 -0.00094 3.11544 0.00364 0.02901 -3.08279 -3.11296 -0.00257 -0.02613 3.08426 -3.13342 -1.10188 1.11779 1.14792 -3.10373 -0.88405 -1.13450 0.89704 3.11671 -0.00986 3.13784 3.10183 -0.03366 0.00445 3.13859 -3.10552 0.02862 -3.14050 -0.00490 -0.01053 3.12507 -3.13925 0.00984 0.01333 -3.12077 1.02091 -1.01112 -3.13710 -2.12102 2.13014 0.00416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.006298 0.000983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.900289e-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 1 2 2 2 2 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 11 3 4 7 8 15 12 15 25 9 10 11 17 18 13 19 14 20 21 22 13 14 23 24 16 26 27 28 2.0335 1.6394 1.6376 1.8855 1.9729 1.2637 1.4192 1.4037 1.0225 1.404 1.4052 1.514 1.1003 1.1003 1.4101 1.0953 1.4066 1.095 1.0994 1.0994 1.4244 1.4249 1.091 1.097 1.5255 1.1035 1.1035 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 12 12 15 2 2 9 2 2 2 11 11 17 7 7 13 7 7 14 1 1 1 8 8 21 6 6 13 9 9 12 10 10 12 5 5 6 15 15 15 26 26 27 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 4 7 8 7 8 8 15 25 25 9 10 10 11 17 18 17 18 18 13 19 19 14 20 20 8 21 22 21 22 22 13 14 14 12 23 23 12 24 24 6 16 16 26 27 28 27 28 28 122.3363 107.8744 105.9879 108.4785 106.0667 104.7672 128.5816 115.43 115.9884 118.7525 117.9687 123.2064 107.16 104.1446 104.0229 114.042 114.0147 112.2698 118.8339 120.3839 120.7599 117.8397 120.4276 121.7079 108.2092 105.5922 105.5944 112.7355 112.7721 111.3625 122.7539 117.1567 120.0862 119.4464 121.2112 119.3415 120.5653 119.4317 120.0017 123.3297 122.0822 114.5881 108.8781 108.8864 114.1918 107.0942 108.7664 108.791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 3 3 3 4 4 4 7 7 7 15 15 25 25 12 12 25 25 2 2 10 10 2 2 9 9 2 2 2 17 17 17 18 18 18 7 7 19 19 7 7 20 20 6 6 14 14 6 6 13 13 5 5 5 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 9 10 9 10 9 10 11 17 18 11 17 18 11 17 18 13 14 13 14 5 16 5 16 13 19 13 19 14 20 14 20 1 21 22 1 21 22 1 21 22 12 23 12 23 12 24 12 24 9 23 9 23 10 24 10 24 26 27 28 26 27 -158.1955 18.8091 -23.7413 153.2633 89.2043 -93.7911 66.0392 -172.7937 -55.0342 -65.3786 55.7885 173.548 179.9751 -58.8579 58.9017 -1.2101 179.439 178.7787 -0.5722 -0.0792 179.9364 179.9321 -0.0524 178.5044 0.2073 1.6665 -176.6306 -178.3635 -0.1453 -1.5023 176.7159 -179.5312 -63.1306 64.0445 65.773 -177.8265 -50.6514 -64.9988 51.4017 178.5768 -0.5668 179.7825 177.7237 -1.927 0.2585 179.8304 -177.9356 1.6364 -179.9351 -0.2777 -0.6026 179.0548 -179.8687 0.5618 0.7622 -178.8073 58.6848 -57.7587 -179.5559 -121.3305 122.226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.0808999999999 AuxInfo=1/0/N:16,13,14,9,10,11,8,15,12,7,1,6,5,3,4,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28BrSO1O1O1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s1s8;s6;s9s12;s10s12;s5s6;s15;s8;s8;s9;s10;s11;s11;s13;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.512675 0.000000 4.748482 1.455478 0.000000 5.190419 1.450725 2.512222 0.000000 9.832830 6.809649 7.760487 7.031921 0.000000 9.007264 5.943527 6.543138 6.579505 2.308882 0.000000 5.536560 1.723736 2.591356 2.595367 5.205327 4.220046 0.000000 2.881907 1.784454 2.612953 2.610763 7.372296 6.602989 2.754554 0.000000 6.313935 2.715617 3.857276 2.974508 4.136062 3.738310 1.400435 3.526213 0.000000 6.046370 2.709194 2.930668 3.834578 5.265723 3.699863 1.400261 3.584762 2.421259 0.000000 1.976878 2.702235 2.850790 3.426049 8.852561 7.944928 4.024804 1.507976 4.962535 4.643856 0.000000 7.763313 4.523151 5.176506 5.185942 2.912549 1.421635 2.799487 5.245278 2.417692 2.423184 6.590155 0.000000 7.386139 4.012652 4.993528 4.345798 2.799326 2.482663 2.427111 4.725917 1.391537 2.805340 6.178188 1.408619 0.000000 7.156914 4.006856 4.308263 4.979083 4.309551 2.423014 2.425170 4.770128 2.802781 1.390854 5.922291 1.416242 2.448039 0.000000 9.937179 6.919938 7.687865 7.352529 1.210123 1.426121 5.221688 7.522742 4.414441 4.957238 8.945448 2.540576 3.025186 3.780588 0.000000 11.215881 8.310109 8.975109 8.807239 2.403175 2.445785 6.592522 8.897658 5.883685 6.145275 10.285947 3.815766 4.502368 4.842769 1.500306 0.000000 3.078967 2.413245 3.529395 2.686152 7.296074 6.873181 3.234655 1.112877 3.586126 4.290880 2.162322 5.550249 4.789104 5.343135 7.615115 9.036105 0.000000 2.978937 2.422450 3.131561 3.477215 6.954384 6.054696 2.735681 1.110412 3.496790 3.260648 2.165467 4.787284 4.460022 4.275786 7.005967 8.308537 1.746887 0.000000 6.316437 2.871165 4.203734 2.615288 4.564659 4.630008 2.168153 3.571728 1.097301 3.416534 4.990717 3.410648 2.152490 3.899821 5.081229 6.579485 3.332089 3.776005 0.000000 5.825935 2.857931 2.535625 4.157332 6.310039 4.576373 2.166827 3.670543 3.416058 1.097739 4.405186 3.418993 3.902890 2.154855 5.909471 6.995436 4.580781 3.373631 4.322763 0.000000 2.525787 2.899770 2.489368 3.874050 9.157101 7.988521 4.152205 2.187568 5.308078 4.472360 1.110294 6.658237 6.456140 5.780511 9.112507 10.386493 3.107359 2.592656 5.520224 3.980774 0.000000 2.517714 2.993353 3.132333 3.277388 9.433752 8.663665 4.563696 2.186150 5.406891 5.347663 1.107036 7.270298 6.720205 6.671713 9.613696 11.002963 2.511773 3.101348 5.253081 5.140092 1.796384 0.000000 8.118980 4.877313 5.964866 4.976267 2.086447 2.741931 3.420402 5.507648 2.161696 3.902092 6.996672 2.179988 1.096787 3.444912 2.724186 4.211957 5.385046 5.274732 2.479036 4.999573 7.378774 7.477459 0.000000 7.736919 4.857402 4.912096 5.927389 4.842516 2.646650 3.406672 5.565031 3.889631 2.148219 6.581427 2.183815 3.437703 1.086943 4.072141 4.842209 6.234140 4.987093 4.986560 2.470393 6.294215 7.389416 4.350603 0.000000 9.369396 6.423327 6.830502 7.201326 3.196993 1.024034 4.729492 7.083038 4.499400 3.924575 8.331039 2.082065 3.367536 2.537967 2.109909 2.545492 7.475873 6.468493 5.471265 4.616130 8.250486 9.107465 3.748835 2.315550 0.000000 11.764417 8.605840 9.138727 9.110859 3.131676 2.771587 6.895740 9.363442 6.293025 6.334024 10.709604 4.135523 4.951631 5.003638 2.175613 1.099063 9.589176 8.821554 7.039404 7.107308 10.723151 11.405550 4.765836 4.866934 2.622202 0.000000 11.936093 9.057338 9.822559 9.434402 2.560467 3.386619 7.363818 9.612901 6.504009 7.058026 11.044479 4.662964 5.114048 5.809549 2.142983 1.105160 9.646347 9.052599 7.068063 7.962632 11.222900 11.724853 4.605680 5.897456 3.626593 1.766619 0.000000 11.163484 8.615415 9.231586 9.251848 3.133127 2.769771 6.901284 9.039779 6.317687 6.329383 10.381628 4.141065 4.977864 4.993398 2.176651 1.098738 9.218996 8.336668 7.079957 7.100290 10.446294 11.179935 4.809713 4.844773 2.613575 1.778437 1.766839 0.000000 0.7607104 0.1200627 0.1129134 -10.03486 -9.98552 -9.96513 -9.94483 -9.94313 -9.94194 -9.93848 -9.93770 -9.92438 -9.92282 -7.92128 -5.94112 -5.93796 -5.93630 -1.08493 -1.00956 -0.96194 -0.88883 -0.81913 -0.78932 -0.75271 -0.72466 -0.71455 -0.69897 -0.64419 -0.60132 -0.59427 -0.55655 -0.54079 -0.52137 -0.51231 -0.46439 -0.45687 -0.44673 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1.07800 1.11824 1.14018 1.17977 1.22595 1.25292 1.29010 1.36823 1.38578 1.45959 1.49056 1.61590 1.65132 5.07947 5.13884 5.22480 6.49618 7.47120 22.27343 22.39060 22.47404 22.53941 22.54765 22.59912 22.60400 22.62195 22.70331 22.77070 31.47415 41.51563 41.52299 41.53506 191.71944 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.31740 -18.76884 -18.74637 -18.74327 -14.06335 -10.03486 -9.98552 -9.96513 -9.94483 -9.94313 -9.94194 -9.93848 -9.93770 -9.92438 -9.92282 -7.92128 -5.94112 -5.93796 -5.93630 -1.08493 -1.00956 -0.96194 -0.88883 -0.81913 -0.78932 -0.75271 -0.72466 -0.71455 -0.69897 -0.64419 -0.60132 -0.59427 -0.55655 -0.54079 -0.52137 -0.51231 -0.46439 -0.45687 -0.44673 -0.43796 -0.43683 -0.42402 -0.40717 -0.40550 -0.39572 -0.38924 -0.38168 -0.37410 -0.36920 -0.36306 -0.35405 -0.34755 -0.33507 -0.30762 -0.27560 -0.26614 -0.26313 -0.25770 -0.25347 -0.24849 -0.24359 -0.23486 -0.22793 -0.08585 -0.06626 -0.05741 -0.03210 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2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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0.000000 9.554703 6.090001 6.747286 6.796570 2.348713 0.000000 5.939193 1.885461 2.853113 2.862488 5.286798 4.205269 0.000000 2.889923 1.972860 2.891655 2.891725 7.764403 6.894512 3.056699 0.000000 6.570310 2.841253 4.111436 3.148458 4.248449 3.766850 1.403958 3.804624 0.000000 6.612458 2.831016 3.097916 4.096412 5.383038 3.727294 1.405195 3.844345 2.471142 0.000000 2.033549 2.819019 3.311798 3.305280 9.198810 8.367951 4.370615 1.513994 5.126067 5.151741 0.000000 8.274703 4.672500 5.395958 5.411583 2.983536 1.419181 2.787461 5.542007 2.447871 2.459132 6.993726 0.000000 7.738279 4.157689 5.244550 4.532461 2.890789 2.496081 2.422578 5.022896 1.410071 2.854395 6.426491 1.424414 0.000000 7.768879 4.140239 4.484645 5.225839 4.385684 2.427038 2.408133 5.045254 2.831974 1.406579 6.440072 1.424933 2.468679 0.000000 10.441614 7.090580 7.919149 7.576980 1.263685 1.403673 5.228908 7.843367 4.473035 4.991010 9.318588 2.543421 3.066951 3.777078 0.000000 11.785673 8.497514 9.205481 9.059162 2.443721 2.465631 6.616740 9.227373 5.965807 6.189162 10.717975 3.844399 4.569636 4.854569 1.525484 0.000000 3.145845 2.482696 3.769962 2.998233 7.234628 6.662376 3.140293 1.100305 3.479025 4.124506 2.204588 5.358202 4.644115 5.137900 7.453946 8.871486 0.000000 3.137879 2.480904 2.989443 3.768941 7.765063 6.638418 3.138761 1.100319 4.073285 3.532084 2.204270 5.355510 5.105374 4.677674 7.685148 8.975387 1.827292 0.000000 6.393186 2.951132 4.437908 2.699691 4.702917 4.672004 2.174024 3.809166 1.095309 3.454344 4.960969 3.448081 2.183530 3.926443 5.170406 6.693282 3.306959 4.342828 0.000000 6.468510 2.934002 2.618400 4.400283 6.428024 4.615516 2.175345 3.878140 3.454200 1.094998 5.007228 3.461773 3.948566 2.190093 5.945126 7.040318 4.422307 3.408896 4.343188 0.000000 2.558500 3.034646 2.941051 3.712425 9.786223 8.742496 4.694259 2.188035 5.661375 5.267394 1.099420 7.364812 6.949867 6.626060 9.797931 11.156251 3.126152 2.542257 5.621156 4.901904 0.000000 2.558494 3.044128 3.735728 2.943108 9.376554 8.763939 4.700707 2.188437 5.257603 5.683924 1.099360 7.370567 6.624602 6.960624 9.621843 11.076153 2.539124 3.126338 4.875747 5.654228 1.816004 0.000000 8.406126 5.025821 6.225264 5.142850 2.167222 2.737602 3.422610 5.806102 2.184700 3.945191 7.175439 2.177660 1.090991 3.451988 2.767885 4.282060 5.273226 5.976301 2.535812 5.039339 7.790440 7.272202 0.000000 8.454118 4.998382 5.067178 6.193179 4.896409 2.639828 3.405997 5.839166 3.928910 2.167567 7.194451 2.190233 3.462044 1.097012 4.040512 4.815095 6.027280 5.322717 5.023198 2.521409 7.272462 7.803486 4.356239 0.000000 9.982363 6.557467 7.002037 7.425144 3.222203 1.022458 4.705625 7.353477 4.522739 3.936070 8.816740 2.075014 3.377954 2.532172 2.067243 2.530121 7.234924 6.969341 5.504979 4.645316 9.095066 9.302144 3.742491 2.294668 0.000000 12.584756 9.071707 9.777328 9.500821 2.756100 3.192117 7.214945 9.953246 6.488732 6.852042 11.417731 4.499279 5.096970 5.549053 2.152735 1.103539 9.593497 9.776520 7.141302 7.714496 11.850923 11.704922 4.695918 5.536734 3.302615 0.000000 12.037347 9.083278 9.885415 9.639734 2.750627 3.197707 7.217493 9.620866 6.498997 6.855437 11.125349 4.504826 5.108571 5.552944 2.152802 1.103485 9.177628 9.351827 7.163550 7.724899 11.631536 11.494597 4.714888 5.542209 3.310839 1.775210 0.000000 11.932599 8.636145 9.166659 9.361656 3.366478 2.576010 6.756796 9.374304 6.322907 6.106043 10.863568 3.986304 4.989630 4.709323 2.219318 1.103758 9.130052 9.011842 7.169129 6.830337 11.211184 11.308648 4.923984 4.422782 2.186373 1.794378 1.794610 0.000000 0.7586440 0.1081931 0.1028559 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7626 NPrTT= 37757 LenC2= 6649 LenP2D= 21184. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 6.00D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1078.41533995198 -1078.30553945094 0.109800501043 -1078.82127626667 -0.515736815735 -1078.86243110091 -0.041154834243 -1078.97521101197 -0.112779911057 -1078.98804197196 -0.012830959992 -1078.98985249914 -0.001810527180 -1078.99010546085 -0.000252961712 -1078.99013220030 -0.000026739444 -1078.99013326800 -0.000001067703 -1078.99013366092 -0.000000392921 -1078.99013371446 -0.000000053533 -1078.99013371577 -0.000000001312 -1078.99013371596 -0.000000000188 -1078.99013371597 -0.000000000016 -1078.99013371597 0.000000000002 -1078.99013372 16 1.067724302137e+03 -4.891681587861e+03 1.563911996719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 402653184 MDV= 227273235 LenX= 227273235 LenY= 227235545 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.50319847e+00 8.10877088e-02 1.95237062e+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 35 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004700301 0.011008416 0.006547222 -0.049248208 0.081599494 0.059844564 0.068094217 -0.149168949 0.084419563 0.020627674 0.021292693 -0.186829495 0.007904780 0.042606103 -0.059917062 0.000204538 0.002347766 -0.004084122 -0.061113317 0.003747600 0.013136877 0.016767939 0.063925115 0.028456861 0.010056921 0.006185666 -0.010232671 0.011750060 -0.008745150 0.011547161 0.012137403 -0.020916564 -0.002441868 -0.016198639 -0.001802072 0.009823117 -0.007783763 0.007738677 -0.010553910 -0.002284096 0.002016766 -0.003844840 0.003719090 -0.042914499 0.056940919 -0.020243897 0.003719785 0.001299426 -0.002217837 -0.009984775 -0.003318832 0.000326037 -0.009009805 -0.001511828 0.000593849 -0.001069429 0.000617361 0.000402288 0.000538010 -0.001614158 -0.001503939 0.005535067 -0.003466503 -0.002681295 0.001214644 0.002600084 0.002651295 -0.003223153 0.004144783 -0.002900543 -0.002661172 0.004760471 -0.001516329 0.001396060 -0.001314751 0.001318070 -0.005031670 0.000740643 0.003819041 -0.000510661 -0.000505751 0.002618360 0.000166035 0.004756739 0.186829495 0.035351739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1079.07240527963 -1079.07241723473 -0.000011955100 -1079.07241682650 0.000000408228 -1079.07241726448 -0.000000437976 -1079.07241726869 -0.000000004213 -1079.07241727191 -0.000000003216 -1079.07241727205 -0.000000000141 -1079.07241727204 0.000000000008 -1079.07241727206 -0.000000000020 -1079.07241727 9 1.065944961679e+03 -4.798470061487e+03 1.518727255387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 402653184 MDV= 227273235 LenX= 227273235 LenY= 227235545 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= 18721 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.292159 -18.763500 -18.763462 -18.763276 -14.073234 -10.035422 -9.991885 -9.973276 -9.967153 -9.965772 -9.949535 -9.946724 -9.946200 -9.933857 -9.926829 -7.884513 -5.904355 -5.902515 -5.901498 -0.978714 -0.966196 -0.893597 -0.875705 -0.814247 -0.779500 -0.737301 -0.716685 -0.715840 -0.690604 -0.644230 -0.605576 -0.591807 -0.567966 -0.545884 -0.520748 -0.484914 -0.463248 -0.457709 -0.438199 -0.436375 -0.429958 -0.427018 -0.411203 -0.406570 -0.394128 -0.389452 -0.383519 -0.373369 -0.368850 -0.364227 -0.358730 -0.343588 -0.342615 -0.301455 -0.263940 -0.261686 -0.254897 -0.251614 -0.240164 -0.237794 -0.234165 -0.230765 -0.228094 -0.098914 -0.088515 -0.073691 -0.063545 -0.037159 -0.012996 -0.000015 0.006702 0.022581 0.031494 0.038006 0.046789 0.070230 0.074207 0.090222 0.094920 0.107499 0.114398 0.121408 0.128838 0.139433 0.144697 0.147183 0.150713 0.168915 0.172481 0.174039 0.188562 0.206717 0.213642 0.226184 0.236754 0.246029 0.251090 0.254206 0.262096 0.273727 0.278281 0.282574 0.299042 0.302700 0.304562 0.309897 0.317683 0.326120 0.342564 0.350651 0.354244 0.360509 0.365185 0.378658 0.390219 0.399131 0.410613 0.411480 0.418932 0.445616 0.452223 0.455650 0.465990 0.478136 0.483375 0.497400 0.501850 0.558665 0.569738 0.581313 0.589535 0.608098 0.614298 0.629451 0.646661 0.663753 0.690991 0.711566 0.735754 0.749033 0.757537 0.780409 0.783900 0.797633 0.801901 0.816143 0.857463 0.870684 0.884436 0.916865 0.918952 0.931364 0.956401 0.964977 0.978936 1.001639 1.017261 1.034532 1.052637 1.064983 1.085471 1.114275 1.140103 1.175142 1.196006 1.226675 1.281160 1.339889 1.370947 1.392600 1.442699 1.495026 1.656886 5.068393 5.143816 5.146401 6.270459 7.408151 22.256845 22.382819 22.455566 22.516799 22.541550 22.583630 22.587682 22.598599 22.682228 22.744913 31.463529 41.423455 41.437573 41.517760 191.634922 121.097972 29.119472 29.119496 29.117297 22.044675 15.958846 15.957222 15.958290 15.955262 15.953137 15.954691 15.954650 15.954503 15.954301 15.955064 18.405468 17.467802 17.473241 17.475599 2.453169 2.576571 2.104929 2.840095 1.600755 1.047059 1.748434 1.614866 1.305397 1.545569 2.053868 1.524996 1.496091 1.897795 1.632945 1.292709 1.690965 1.075091 1.475182 1.870955 1.489814 1.134035 1.319934 1.234407 1.282473 2.240698 1.457261 1.047266 1.577439 2.095659 1.326785 1.154774 1.295421 1.416706 1.646393 1.164078 0.884566 0.785951 2.140848 2.192950 2.332022 1.887403 1.905910 2.235260 1.758125 2.479699 1.402916 2.309127 2.014129 2.524192 2.493995 2.788576 1.291584 0.448377 0.289475 0.598707 1.454028 1.760599 1.166112 1.053307 1.514790 0.883579 1.237566 1.224018 1.386290 1.331718 0.967996 1.624939 1.613582 1.160098 1.269267 1.300778 1.292611 1.328233 1.338500 1.645124 1.527652 1.340298 1.522463 1.261685 1.195824 1.577915 1.471919 1.495802 1.537368 1.603981 1.840245 1.776630 1.568317 1.847440 1.776380 1.860989 1.901101 2.140722 2.541635 1.731279 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.21551 0.76899 1.26562 1.09316 1.28630 0.48857 0.32190 0.48703 0.02266 0.02247 0.02354 0.74104 1.22737 0.97782 1.00534 1.13053 0.62880 1.79758 1.79719 1.79660 0.20962 0.20925 0.20828 0.70185 0.70054 0.70385 0.53808 0.42817 0.31288 1.13287 0.85892 0.97761 1.01925 1.19946 0.97037 1.08861 0.49177 0.36741 0.44551 1.13287 0.85892 0.97810 1.02042 1.23179 1.21413 0.81133 0.50712 0.50717 0.28421 1.13252 0.85919 0.97409 0.86283 1.31035 1.03778 1.03016 0.43759 0.33894 0.26095 1.15917 0.83109 0.82658 0.74332 0.97389 1.10261 1.03868 0.14115 0.37349 0.26533 1.17442 0.81391 0.74474 0.59184 0.78761 0.87920 0.91276 -0.04310 0.16820 0.04916 1.17444 0.81406 0.73259 0.72874 0.86093 0.82371 0.92765 0.06695 0.16631 0.20576 1.17439 0.81401 0.75417 0.56285 0.91318 0.79800 0.89983 -0.00922 0.17456 0.16749 1.17439 0.81406 0.75482 0.54208 0.92113 0.81555 0.87720 0.03052 0.19086 0.11435 1.17441 0.81420 0.72610 0.80542 0.83841 0.81903 0.94221 0.07746 0.17720 0.24887 1.17442 0.81409 0.76927 0.31362 0.81469 0.84143 0.90475 -0.09686 0.07043 -0.10470 1.17436 0.81406 0.75316 0.56021 0.92153 0.82151 0.87881 0.05428 0.20596 0.13499 1.17434 0.81410 0.74762 0.55867 0.91013 0.83109 0.88504 0.12358 0.20360 0.17499 1.17459 0.81417 0.79646 0.24176 0.88624 0.75921 0.81910 0.07899 0.12650 0.07121 1.17418 0.81432 0.72639 0.72051 0.87932 0.94104 0.92028 0.16171 0.23476 0.20486 0.50414 0.21013 0.50419 0.21220 0.50651 0.20724 0.50604 0.20277 0.50523 0.18130 0.50518 0.18065 0.50206 0.17563 0.51358 0.25259 0.49597 0.19479 0.50251 0.23251 0.50262 0.23331 0.51080 0.27374 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 Br S O O O N C C C C C C C C C C H H H H H H H H H H H H 0.004265 0.885199 -0.551776 -0.546082 -0.244411 -0.455306 -0.078761 -0.501139 -0.249255 -0.234944 -0.623319 0.498855 -0.318855 -0.423170 0.231774 -0.777384 0.285733 0.283615 0.286244 0.291181 0.313472 0.314173 0.322308 0.233834 0.309237 0.264983 0.264077 0.215453 0.00000 -2.41051781e+00 2.33993842e-01 2.02154202e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1269 0.5948 5.1382 8.0184 -109.7343 -122.2246 -114.5862 12.4748 -11.6129 -4.4544 5.7807 -6.7095 0.9288 12.4748 -11.6129 -4.4544 -407.4230 -39.2769 0.7485 -104.5860 -47.7441 53.1131 -99.6950 -20.4986 -2.4208 -13.1757 -8819.1084 -1072.6610 -691.0506 -403.7290 -434.4459 -321.2492 -35.6754 -76.6963 -81.7738 -1850.4516 -1693.2224 -274.8597 -1.6596 -54.8715 -79.5526 0 -1079.0724173 3.98E-9 1.349E-5 4.2978272,-4.9883832,0.6905559,9.2746813,-8.6339222,-3.3117667 C01 [X(C10H12Br1N1O3S1)] -2.4105178 0.2339938 2.021542 @ -0.000001176 0.000002502 0.000001359 0.000020320 -0.000053254 0.000035252 -0.000010440 0.000042911 -0.000025140 0.000004927 0.000001530 -0.000019969 -0.000013643 -0.000025704 0.000028877 0.000022391 -0.000011543 0.000003697 -0.000019789 0.000003189 0.000002147 0.000005729 0.000016205 0.000011624 0.000003396 0.000005196 0.000002252 0.000006413 0.000009326 0.000003799 -0.000004755 -0.000000780 -0.000002665 -0.000013360 -0.000007616 -0.000004343 0.000001539 -0.000002068 0.000001243 0.000005179 -0.000003042 -0.000001968 0.000012102 0.000027988 -0.000022900 0.000017540 -0.000012854 0.000029043 -0.000001987 0.000002209 0.000000862 -0.000002519 0.000000452 0.000001027 -0.000000084 -0.000000615 0.000000309 0.000000430 -0.000000331 0.000000268 0.000000860 0.000005762 0.000005556 0.000000070 0.000008816 0.000002505 -0.000000151 -0.000002657 -0.000003363 -0.000000397 -0.000001153 -0.000001768 0.000000518 0.000003366 -0.000006781 -0.000009827 0.000003227 -0.000009661 -0.000007961 -0.000008693 -0.000017514 -0.000015324 -0.000002370 -0.000013747 294.0808999999999 AuxInfo=1/0/N:16,13,14,9,10,11,8,15,12,7,1,6,5,3,4,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28BrSO1O1O1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s1s8;s6;s9s12;s10s12;s5s6;s15;s8;s8;s9;s10;s11;s11;s13;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000257561 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12BrNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.0808999999999 0 1 AuxInfo=1/0/N:16,13,14,9,10,11,8,15,12,7,1,6,5,3,4,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28BrSO1O1O1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s1s8;s6;s9s12;s10s12;s5s6;s15;s8;s8;s9;s10;s11;s11;s13;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4110.inp" -scrdir="/scratch/" chk=000257561-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 000257561 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 79 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 (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| 0.000108 0.000042 0.084564 0.024815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.359779e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1134.7254103491 193 439 193 63 63 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 28 28 28 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 0 294.0808999999999 AuxInfo=1/0/N:16,13,14,9,10,11,8,15,12,7,1,6,5,3,4,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28BrSO1O1O1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s1s8;s6;s9s12;s10s12;s5s6;s15;s8;s8;s9;s10;s11;s11;s13;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.693461 0.000000 5.176162 1.639443 0.000000 5.181296 1.637576 2.870796 0.000000 10.304554 7.047490 8.086098 7.285143 0.000000 9.554703 6.090002 6.747286 6.796570 2.348713 0.000000 5.939193 1.885461 2.853113 2.862487 5.286798 4.205269 0.000000 2.889923 1.972861 2.891656 2.891725 7.764402 6.894512 3.056699 0.000000 6.570310 2.841253 4.111436 3.148458 4.248449 3.766850 1.403958 3.804624 0.000000 6.612458 2.831016 3.097916 4.096411 5.383038 3.727294 1.405195 3.844344 2.471141 0.000000 2.033549 2.819019 3.311798 3.305279 9.198810 8.367951 4.370615 1.513994 5.126066 5.151741 0.000000 8.274703 4.672500 5.395958 5.411583 2.983536 1.419181 2.787461 5.542007 2.447871 2.459132 6.993726 0.000000 7.738279 4.157689 5.244551 4.532461 2.890789 2.496082 2.422579 5.022896 1.410071 2.854396 6.426491 1.424414 0.000000 7.768879 4.140239 4.484645 5.225839 4.385684 2.427039 2.408133 5.045254 2.831974 1.406579 6.440072 1.424934 2.468679 0.000000 10.441613 7.090579 7.919148 7.576979 1.263685 1.403673 5.228908 7.843367 4.473034 4.991009 9.318587 2.543421 3.066950 3.777078 0.000000 11.785673 8.497514 9.205481 9.059162 2.443722 2.465631 6.616741 9.227373 5.965807 6.189162 10.717975 3.844399 4.569636 4.854569 1.525485 0.000000 3.145845 2.482695 3.769962 2.998233 7.234628 6.662376 3.140293 1.100305 3.479024 4.124506 2.204587 5.358202 4.644115 5.137899 7.453945 8.871486 0.000000 3.137879 2.480904 2.989443 3.768941 7.765063 6.638418 3.138761 1.100319 4.073285 3.532084 2.204270 5.355511 5.105375 4.677674 7.685148 8.975388 1.827292 0.000000 6.393185 2.951132 4.437908 2.699690 4.702917 4.672005 2.174024 3.809166 1.095309 3.454344 4.960969 3.448081 2.183531 3.926444 5.170406 6.693283 3.306959 4.342828 0.000000 6.468510 2.934002 2.618400 4.400283 6.428024 4.615516 2.175344 3.878141 3.454200 1.094998 5.007229 3.461773 3.948567 2.190093 5.945125 7.040317 4.422307 3.408896 4.343189 0.000000 2.558501 3.034646 2.941050 3.712425 9.786223 8.742496 4.694259 2.188035 5.661375 5.267394 1.099421 7.364812 6.949867 6.626060 9.797931 11.156251 3.126152 2.542257 5.621156 4.901905 0.000000 2.558494 3.044127 3.735728 2.943107 9.376554 8.763939 4.700706 2.188438 5.257603 5.683924 1.099360 7.370567 6.624602 6.960624 9.621842 11.076153 2.539124 3.126338 4.875747 5.654228 1.816004 0.000000 8.406125 5.025821 6.225264 5.142849 2.167222 2.737604 3.422610 5.806102 2.184700 3.945191 7.175438 2.177661 1.090991 3.451988 2.767885 4.282061 5.273226 5.976301 2.535812 5.039339 7.790440 7.272202 0.000000 8.454118 4.998382 5.067178 6.193179 4.896410 2.639828 3.405997 5.839166 3.928910 2.167567 7.194451 2.190233 3.462044 1.097012 4.040512 4.815095 6.027279 5.322718 5.023198 2.521409 7.272462 7.803486 4.356240 0.000000 9.982363 6.557468 7.002038 7.425145 3.222203 1.022457 4.705626 7.353477 4.522740 3.936071 8.816740 2.075015 3.377954 2.532173 2.067243 2.530120 7.234924 6.969342 5.504980 4.645317 9.095066 9.302145 3.742492 2.294669 0.000000 12.584755 9.071707 9.777328 9.500820 2.756100 3.192117 7.214945 9.953245 6.488732 6.852042 11.417731 4.499279 5.096970 5.549053 2.152735 1.103539 9.593496 9.776520 7.141303 7.714496 11.850923 11.704921 4.695919 5.536734 3.302614 0.000000 12.037347 9.083278 9.885416 9.639734 2.750627 3.197707 7.217494 9.620866 6.498998 6.855437 11.125350 4.504826 5.108572 5.552944 2.152803 1.103485 9.177628 9.351828 7.163551 7.724899 11.631537 11.494598 4.714889 5.542209 3.310838 1.775210 0.000000 11.932598 8.636145 9.166659 9.361655 3.366478 2.576009 6.756796 9.374303 6.322907 6.106043 10.863568 3.986304 4.989630 4.709322 2.219318 1.103758 9.130052 9.011842 7.169130 6.830336 11.211184 11.308648 4.923984 4.422782 2.186372 1.794378 1.794610 0.000000 C10H12BrNO3S 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 0 294.0808999999999 AuxInfo=1/0/N:16,13,14,9,10,11,8,15,12,7,1,6,5,3,4,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28BrSO1O1O1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s1s8;s6;s9s12;s10s12;s5s6;s15;s8;s8;s9;s10;s11;s11;s13;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7586441 0.1081931 0.1028559 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= 7626 NPrTT= 37757 LenC2= 6649 LenP2D= 21184. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 6.00D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1078.44381082308 -1077.55975585547 0.884054967606 -1078.50881737810 -0.949061522621 -1078.61151913463 -0.102701756538 -1079.02157744040 -0.410058305771 -1079.01843519481 0.003142245595 -1079.05935506080 -0.040919865988 -1079.07154965874 -0.012194597944 -1079.07209375730 -0.000544098553 -1079.07235300515 -0.000259247851 -1079.07236341472 -0.000010409577 -1079.07236569331 -0.000002278586 -1079.07236583728 -0.000000143975 -1079.07236585496 -0.000000017671 -1079.07236585774 -0.000000002787 -1079.07236585820 -0.000000000455 -1079.07236585826 -0.000000000060 -1079.07236585827 -0.000000000012 -1079.07236586 18 1.065945161165e+03 -4.798470446808e+03 1.518727509436e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=179030861. IVT= 132985 IEndB= 132985 NGot= 402653184 MDV= 227272919 LenX= 227272919 LenY= 227235229 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652707 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=178906449. 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 4.86D+02 1.02D+01. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 2.03D+02 3.90D+00. 84 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 7.34D-01 1.70D-01. 84 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 4.38D-04 3.15D-03. 69 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 8.19D-08 4.29D-05. 9 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 1.23D-11 4.53D-07. 3 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 1.95D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 419 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.785 9.744 127.850 1.069 -8.513 140.440 404.156 22.032 252.557 -8.025 -41.230 358.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1404.900S 2018-02-23T01:25:41.000+01:00 -88.29215 -18.76349 -18.76347 -18.76327 -14.07323 -10.03542 -9.99189 -9.97327 -9.96715 -9.96578 -9.94953 -9.94673 -9.94620 -9.93385 -9.92683 -7.88451 -5.90435 -5.90251 -5.90149 -0.97871 -0.96619 -0.89359 -0.87570 -0.81425 -0.77950 -0.73730 -0.71668 -0.71584 -0.69060 -0.64423 -0.60558 -0.59181 -0.56796 -0.54588 -0.52075 -0.48491 -0.46324 -0.45771 -0.43820 -0.43637 -0.42996 -0.42702 -0.41120 -0.40657 -0.39412 -0.38945 -0.38352 -0.37337 -0.36885 -0.36423 -0.35873 -0.34359 -0.34261 -0.30146 -0.26394 -0.26167 -0.25489 -0.25161 -0.24016 -0.23779 -0.23416 -0.23076 -0.22809 -0.09891 -0.08851 -0.07370 -0.06354 -0.03716 -0.01299 -0.00001 0.00671 0.02258 0.03149 0.03801 0.04679 0.07024 0.07421 0.09022 0.09492 0.10749 0.11440 0.12142 0.12884 0.13943 0.14470 0.14719 0.15071 0.16891 0.17246 0.17403 0.18856 0.20671 0.21363 0.22621 0.23677 0.24602 0.25110 0.25423 0.26209 0.27373 0.27828 0.28257 0.29903 0.30270 0.30459 0.30989 0.31767 0.32612 0.34257 0.35061 0.35428 0.36050 0.36522 0.37865 0.39017 0.39919 0.41060 0.41152 0.41895 0.44562 0.45214 0.45557 0.46600 0.47814 0.48340 0.49741 0.50184 0.55865 0.56972 0.58132 0.58954 0.60810 0.61430 0.62941 0.64666 0.66376 0.69098 0.71156 0.73576 0.74905 0.75755 0.78039 0.78389 0.79761 0.80190 0.81617 0.85747 0.87070 0.88447 0.91688 0.91895 0.93137 0.95643 0.96496 0.97893 1.00165 1.01720 1.03453 1.05262 1.06499 1.08548 1.11424 1.14009 1.17513 1.19600 1.22670 1.28116 1.33989 1.37096 1.39260 1.44271 1.49504 1.65689 5.06839 5.14383 5.14642 6.27049 7.40816 22.25685 22.38282 22.45557 22.51680 22.54155 22.58363 22.58768 22.59860 22.68223 22.74491 31.46354 41.42346 41.43758 41.51777 191.63493 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 Br S O O O N C C C C C C C C C C H H H H H H H H H H H H 0.004271 0.885258 -0.551764 -0.546140 -0.244418 -0.455300 -0.078952 -0.501042 -0.249178 -0.234906 -0.623359 0.498885 -0.319075 -0.422981 0.231802 -0.777384 0.285713 0.283580 0.286220 0.291208 0.313485 0.314170 0.322339 0.233820 0.309238 0.264984 0.264070 0.215453 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 Br S O O O N C C C C C C C C C C 0.004271 0.885258 -0.551764 -0.546140 -0.244418 -0.146062 -0.078952 0.068251 0.037042 0.056303 0.004296 0.498885 0.003265 -0.189161 0.231802 -0.032877 0.00000 -2.25325027e+00 -1.18173272e+00 -1.86508713e+00 2.78784844e+02 9.74357649e+00 1.27849754e+02 1.06876090e+00 -8.51327431e+00 1.40439790e+02 -12.5907 -4.8421 -0.0018 0.0008 0.0008 1.7376 8.7753 21.5507 34.0159 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.0478 21.4978 34.0015 35.4809 67.9805 68.5751 76.2913 98.1351 130.9393 148.0965 171.7403 198.0290 212.1922 232.7862 309.3864 313.8526 348.9061 376.7483 383.5512 413.5433 448.7258 511.4048 539.8536 565.5069 596.9631 618.3438 623.0214 651.3850 676.2813 725.3261 777.5051 790.7243 823.4601 836.4392 869.4618 886.5788 930.0583 959.4292 962.5654 987.0313 994.4819 998.9636 1040.8156 1054.4252 1062.0057 1085.6738 1119.7341 1181.7206 1201.7357 1213.7311 1261.0182 1261.7497 1264.4464 1293.3783 1368.5580 1391.4644 1405.3987 1410.3409 1448.4717 1461.8285 1468.8302 1474.8430 1500.6064 1593.8721 1599.6146 1632.8683 2998.0320 3062.6538 3073.8291 3100.1991 3100.7312 3124.2333 3149.9776 3152.4702 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