Gaussian 09 GINC-KIMIK2026 CBGUSER 000259234 EM64L-G09RevD.01 21-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 320.0766999999998 0 1 AuxInfo=1/0/N:20,18,16,13,19,15,12,17,10,9,8,7,11,14,6,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:29BrO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s2s5s6;s7;s8;s3s4s5;s9;s10;s1s12;s13;s15s17;s16s18;s4;s12;s13;s5;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10038.inp" -scrdir="/scratch/" chk=000259234.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259234 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 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 12 12 13 13 15 15 16 16 17 18 18 19 20 17 11 14 6 14 21 11 14 24 7 8 11 9 12 10 13 10 15 16 17 22 18 23 19 25 20 26 19 20 27 28 29 1.9089 1.198 1.2055 1.4804 1.4067 1.01 1.4224 1.4417 1.0169 1.5245 1.5241 1.5646 1.4283 1.3819 1.4275 1.3818 1.4722 1.3862 1.3857 1.4084 1.0912 1.4097 1.0889 1.4084 1.0887 1.4087 1.0878 1.3922 1.3934 1.0901 1.0924 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 6 14 11 11 14 4 4 4 7 7 8 6 6 9 6 6 10 7 7 10 8 8 9 2 2 5 7 7 17 8 8 18 3 3 4 9 9 19 10 10 20 1 1 12 13 13 20 15 15 17 16 16 18 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 21 21 14 24 24 7 8 11 8 11 11 9 12 12 10 13 13 10 15 15 9 16 16 5 6 6 17 22 22 18 23 23 4 5 5 19 25 25 20 26 26 12 19 19 20 27 27 17 28 28 18 29 29 112.8549 122.1702 124.9593 112.8358 124.6127 122.5498 113.368 113.5567 102.8622 103.0176 112.2068 112.1824 109.7907 128.848 121.361 109.8394 129.0308 121.1292 108.6641 120.4126 130.9222 108.6644 120.4297 130.905 124.671 129.8652 105.4636 117.2451 121.5867 121.1682 118.158 121.4575 120.3844 127.8152 126.2041 105.9807 118.6778 121.1964 120.1257 118.3401 121.2327 120.4271 118.465 119.2524 122.2826 120.901 119.1386 119.9602 120.0189 119.2993 120.6818 121.0411 119.1272 119.8317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 14 14 14 21 21 21 6 6 21 21 14 14 24 24 11 11 24 24 4 4 8 8 11 11 4 4 7 7 11 11 4 4 7 7 8 8 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 7 7 15 15 7 7 10 10 8 8 9 9 7 7 22 22 8 8 23 23 9 9 25 25 10 10 26 26 1 1 12 12 13 13 27 27 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 6 6 14 14 14 14 11 11 11 11 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 7 8 11 7 8 11 3 5 3 5 2 6 2 6 3 4 3 4 9 12 9 12 9 12 10 13 10 13 10 13 2 5 2 5 2 5 10 15 10 15 17 22 17 22 9 16 9 16 18 23 18 23 8 16 8 16 19 25 19 25 20 26 20 26 1 19 1 19 20 27 20 27 17 28 17 28 18 29 18 29 15 28 15 28 16 29 16 29 -121.9464 120.9201 -0.5487 59.4216 -57.7119 -179.1807 -179.5216 0.4785 -0.9345 179.0656 179.9681 -0.1411 0.4383 -179.6709 179.8072 -0.1929 -0.6519 179.348 -124.6388 55.5467 -1.495 178.6905 119.365 -60.4495 124.4925 -55.8146 1.4744 -178.8327 -119.4022 60.2907 -179.7202 0.3969 -57.5354 122.5817 57.881 -122.0019 1.0025 -179.3391 -179.1667 0.4917 179.5638 -0.4745 -0.2318 179.7299 -0.9481 179.3619 179.3306 -0.3593 -179.4694 0.4988 0.193 -179.8387 -0.0342 179.612 -179.6444 0.0019 -0.3335 179.5606 179.2382 -0.8677 0.2331 -179.6306 -179.3782 0.7581 179.832 -0.1711 -0.1298 179.867 0.0857 179.9005 -179.8829 -0.0681 -0.0599 179.9104 -179.9552 0.0151 0.0436 -179.8855 179.9084 -0.0207 -179.681 0.3491 0.3222 -179.6478 -0.2078 179.7208 179.9789 -0.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 9453 NPrTT= 48948 LenC2= 8720 LenP2D= 29316. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 2.62D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00557 0.00568 0.00965 0.01171 0.01266 0.01269 0.01414 0.01524 0.01562 0.01695 0.01817 0.02032 0.02047 0.02075 0.02082 0.02086 0.02093 0.02137 0.02139 0.02175 0.02181 0.02196 0.02198 0.03583 0.04377 0.06043 0.10448 0.12191 0.14887 0.15560 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16046 0.18122 0.20641 0.21994 0.22447 0.22596 0.22906 0.23930 0.24531 0.24535 0.24851 0.24978 0.24997 0.25496 0.27519 0.28602 0.29406 0.32036 0.34250 0.34542 0.34674 0.34746 0.34783 0.34849 0.34951 0.35038 0.36165 0.36382 0.38499 0.39325 0.41411 0.41520 0.41897 0.43445 0.44197 0.45035 0.45590 0.45831 0.46241 0.47024 0.47251 0.48197 0.54412 0.80204 1.04026 RFO step: Lambda=-1.75374405D-06. 1 2 0.00060470 0.00000061 0.00000094 0.00000082 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 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.70689 2.35867 2.36658 2.78145 2.62170 1.92402 2.63912 2.70857 1.92801 2.90520 2.90541 2.98091 2.68838 2.64926 2.68944 2.64949 2.79117 2.66401 2.66456 2.67163 2.06701 2.67931 2.07038 2.67461 2.06885 2.67456 2.06978 2.67029 2.67736 2.06951 2.06666 2.07008 1.99771 2.15803 2.12722 1.98419 2.17029 2.12870 2.01506 2.01535 1.76579 1.78105 1.94566 1.94780 1.92314 2.23270 2.12723 1.92316 2.24078 2.11915 1.89793 2.09142 2.29369 1.89712 2.09671 2.28919 2.22358 2.21711 1.84250 2.04742 2.12419 2.11157 2.06673 2.11422 2.10223 2.25053 2.19812 1.83454 2.08103 2.11644 2.08572 2.07152 2.11284 2.09883 2.07454 2.07731 2.13133 2.10298 2.09158 2.08861 2.08786 2.10155 2.09377 2.10922 2.08907 2.08489 -2.11263 2.09594 -0.00972 1.05158 -1.02304 -3.12870 -3.13079 0.00815 -0.01137 3.12758 3.13913 -0.00323 0.00004 3.14086 3.13641 -0.00264 -0.00761 3.13652 -2.26224 0.89528 -0.06212 3.09540 2.01903 -1.10664 2.26145 -0.89512 0.06153 -3.09504 -2.01811 1.10851 -3.13502 0.00733 -0.98366 2.15870 0.99539 -2.14544 0.04180 -3.11591 -3.11458 0.01089 3.12162 -0.02192 -0.00237 3.13728 -0.04028 3.11848 3.11507 -0.00935 -3.12296 0.02064 0.00216 -3.13743 -0.00095 3.12092 -3.12389 -0.00202 -0.00942 3.13439 3.11181 -0.02757 0.00779 -3.13559 -3.11220 0.02761 3.13490 -0.00754 -0.00476 3.13598 0.00635 -3.13937 -3.13723 0.00023 -0.00014 -3.13896 3.13928 0.00046 0.00065 3.14020 -3.13917 0.00038 -3.13356 0.00527 0.00888 -3.13547 -0.00785 3.13578 3.13787 -0.00169 0.00006 -0.00065 -0.00051 -0.00009 0.00016 0.00008 0.00027 -0.00001 0.00007 0.00000 0.00000 0.00012 0.00015 0.00000 0.00017 0.00007 0.00001 0.00010 0.00007 0.00016 0.00007 0.00017 0.00006 0.00012 0.00004 0.00019 0.00006 0.00005 0.00005 0.00004 0.00004 0.00003 0.00012 -0.00013 0.00000 0.00009 -0.00001 -0.00008 0.00002 0.00001 0.00002 0.00002 -0.00005 -0.00003 0.00001 0.00005 -0.00006 0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00008 -0.00011 0.00009 -0.00004 -0.00005 0.00003 -0.00001 -0.00003 0.00004 0.00008 -0.00012 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00006 -0.00006 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00003 -0.00002 -0.00005 0.00004 -0.00005 0.00004 0.00001 0.00003 0.00001 0.00003 0.00004 -0.00004 0.00004 -0.00004 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00009 -0.00022 -0.00019 0.00006 0.00022 0.00006 0.00038 -0.00003 0.00007 0.00004 0.00005 -0.00015 0.00014 -0.00004 0.00016 0.00001 0.00002 0.00002 0.00001 0.00018 0.00006 0.00016 0.00004 0.00013 0.00003 0.00018 0.00005 -0.00001 -0.00002 0.00003 0.00004 0.00003 0.00002 -0.00032 0.00030 0.00000 -0.00013 0.00013 -0.00035 -0.00032 0.00006 -0.00004 0.00037 0.00033 0.00005 0.00006 -0.00011 0.00004 0.00004 -0.00009 -0.00002 0.00003 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3.70684 2.35774 2.36575 2.78102 2.62222 1.92414 2.63983 2.70876 1.92815 2.90498 2.90519 2.98167 2.68876 2.64917 2.68986 2.64951 2.79117 2.66408 2.66456 2.67191 2.06717 2.67958 2.07048 2.67477 2.06890 2.67488 2.06988 2.67031 2.67733 2.06959 2.06676 2.07014 1.99805 2.15749 2.12742 1.98446 2.17060 2.12813 2.01561 2.01590 1.76590 1.78130 1.94472 1.94715 1.92306 2.23303 2.12699 1.92307 2.24101 2.11901 1.89791 2.09150 2.29363 1.89708 2.09679 2.28915 2.22368 2.21742 1.84208 2.04774 2.12394 2.11151 2.06680 2.11415 2.10224 2.25063 2.19833 1.83422 2.08100 2.11646 2.08573 2.07150 2.11291 2.09877 2.07462 2.07746 2.13110 2.10302 2.09152 2.08864 2.08797 2.10139 2.09382 2.10919 2.08905 2.08494 -2.11340 2.09394 -0.01129 1.05064 -1.02520 -3.13043 -3.13338 0.01036 -0.01381 3.12994 3.14109 -0.00217 0.00162 3.14154 3.13902 -0.00464 -0.00464 3.13489 -2.26309 0.89420 -0.06176 3.09553 2.01833 -1.10756 2.26228 -0.89406 0.06113 -3.09520 -2.01724 1.10961 -3.13566 0.00759 -0.98405 2.15921 0.99436 -2.14557 0.04160 -3.11605 -3.11457 0.01097 3.12190 -0.02220 -0.00235 3.13674 -0.03998 3.11861 3.11515 -0.00945 -3.12333 0.02096 0.00205 -3.13684 -0.00101 3.12106 -3.12403 -0.00196 -0.00951 3.13433 3.11181 -0.02754 0.00791 -3.13543 -3.11230 0.02755 3.13445 -0.00768 -0.00466 3.13640 0.00664 -3.13896 -3.13764 -0.00005 -0.00015 -3.13883 3.13924 0.00056 0.00070 3.14008 -3.13917 0.00022 -3.13311 0.00558 0.00901 -3.13549 -0.00811 3.13569 3.13748 -0.00190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000646 0.000082 0.003571 0.000605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.698995e-06 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 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 12 12 13 13 15 15 16 16 17 18 18 19 20 17 11 14 6 14 21 11 14 24 7 8 11 9 12 10 13 10 15 16 17 22 18 23 19 25 20 26 19 20 27 28 29 1.9616 1.2482 1.2523 1.4719 1.3873 1.0181 1.3966 1.4333 1.0203 1.5374 1.5375 1.5774 1.4226 1.4019 1.4232 1.402 1.477 1.4097 1.41 1.4138 1.0938 1.4178 1.0956 1.4153 1.0948 1.4153 1.0953 1.4131 1.4168 1.0951 1.0936 1.0954 -DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 6 14 11 11 14 4 4 4 7 7 8 6 6 9 6 6 10 7 7 10 8 8 9 2 2 5 7 7 17 8 8 18 3 3 4 9 9 19 10 10 20 1 1 12 13 13 20 15 15 17 16 16 18 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 21 21 14 24 24 7 8 11 8 11 11 9 12 12 10 13 13 10 15 15 9 16 16 5 6 6 17 22 22 18 23 23 4 5 5 19 25 25 20 26 26 12 19 19 20 27 27 17 28 28 18 29 29 114.4606 123.6459 121.8805 113.6859 124.3482 121.9658 115.4544 115.4713 101.1722 102.0464 111.4781 111.6005 110.1877 127.9244 121.8816 110.1888 128.3874 121.4183 108.7434 119.8295 131.419 108.6972 120.1327 131.1609 127.4018 127.0308 105.5674 117.3088 121.7073 120.9838 118.415 121.1361 120.4488 128.9456 125.943 105.1111 119.2341 121.2629 119.5028 118.6894 121.0567 120.2538 118.8625 119.0211 122.1164 120.4919 119.839 119.6687 119.6254 120.4101 119.9643 120.8495 119.6951 119.4553 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 14 14 14 21 21 21 6 6 21 21 14 14 24 24 11 11 24 24 4 4 8 8 11 11 4 4 7 7 11 11 4 4 7 7 8 8 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 7 7 15 15 7 7 10 10 8 8 9 9 7 7 22 22 8 8 23 23 9 9 25 25 10 10 26 26 1 1 12 12 13 13 27 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 6 6 14 14 14 14 11 11 11 11 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 7 8 11 7 8 11 3 5 3 5 2 6 2 6 3 4 3 4 9 12 9 12 9 12 10 13 10 13 10 13 2 5 2 5 2 5 10 15 10 15 17 22 17 22 9 16 9 16 18 23 18 23 8 16 8 16 19 25 19 25 20 26 20 26 1 19 1 19 20 27 20 27 17 28 17 28 18 29 18 29 15 28 15 28 16 29 16 -121.0446 120.0887 -0.5569 60.251 -58.6157 -179.2614 -179.3812 0.4672 -0.6513 179.1971 179.8589 -0.1852 0.002 179.9579 179.703 -0.1513 -0.4363 179.7094 -129.6165 51.2958 -3.559 177.3533 115.6818 -63.4059 129.5718 -51.2864 3.5253 -177.3329 -115.629 63.5128 -179.6237 0.4202 -56.3597 123.6842 57.0316 -122.9245 2.3952 -178.5286 -178.4523 0.6239 178.8555 -1.2557 -0.1361 179.7526 -2.3081 178.6758 178.4801 -0.536 -178.9324 1.1825 0.1237 -179.7613 -0.0542 178.8155 -178.9854 -0.1158 -0.5398 179.5872 178.2936 -1.5794 0.4461 -179.6562 -178.3159 1.5818 179.6166 -0.4322 -0.273 179.6783 0.3639 -179.8729 -179.7502 0.013 -0.008 -179.8489 179.8673 0.0263 0.0372 179.9203 -179.8614 0.0218 -179.5397 0.3019 0.5091 -179.6493 -0.4496 179.6669 179.7868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.0766999999998 AuxInfo=1/0/N:20,18,16,13,19,15,12,17,10,9,8,7,11,14,6,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:29BrO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s2s5s6;s7;s8;s3s4s5;s9;s10;s1s12;s13;s15s17;s16s18;s4;s12;s13;s5;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.197739 0.000000 7.192190 4.630218 0.000000 5.889458 3.559438 2.347572 0.000000 6.480628 2.323217 2.363203 2.274630 0.000000 5.484256 2.507245 3.573308 1.480431 2.378713 0.000000 4.142066 3.147249 4.620799 2.511233 3.508092 1.524541 0.000000 6.521093 3.148577 4.611703 2.513549 3.502693 1.524068 2.386158 0.000000 4.679038 3.886545 5.815064 3.530577 4.680093 2.416348 1.428282 2.355946 0.000000 6.127465 3.887388 5.810198 3.531247 4.677416 2.416066 2.356549 1.427526 1.472238 0.000000 5.933431 1.197998 3.540663 2.381396 1.422445 1.564643 2.564260 2.563504 3.545588 3.545248 0.000000 2.861895 3.762450 4.888374 3.197174 3.942136 2.622364 1.381892 3.746576 2.450304 3.672386 3.258125 0.000000 7.888680 3.765351 4.875054 3.205078 3.935444 2.623853 3.747177 1.381811 3.670419 2.446783 3.258831 5.083308 0.000000 6.485900 3.528256 1.205451 1.406663 1.441721 2.405833 3.533146 3.527164 4.716282 4.713181 2.386144 3.954014 3.947183 0.000000 4.183547 4.951520 6.989234 4.750827 5.892537 3.730763 2.442529 3.715933 1.386171 2.600482 4.752951 2.849231 4.980395 5.930579 0.000000 7.242432 4.952730 6.979998 4.751681 5.887556 3.730033 3.716072 2.441695 2.599903 1.385728 4.752109 4.982429 2.843759 5.924847 3.287611 0.000000 1.908928 4.850426 6.246869 4.502342 5.329672 3.853425 2.382271 4.702747 2.770172 4.221204 4.538704 1.408404 6.082974 5.347673 2.425697 5.341880 0.000000 8.783917 4.859083 6.232028 4.515251 5.324452 3.863950 4.716847 2.394824 4.236106 2.785129 4.544661 6.096832 1.409710 5.342242 5.357444 2.439317 6.905263 0.000000 2.860020 5.359042 7.168953 5.143938 6.158962 4.292949 2.785098 4.708252 2.403944 3.830471 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21324 0.79160 0.99771 1.31729 1.35673 0.20971 0.47805 0.54756 0.01339 0.02473 0.01892 1.13245 0.85919 0.97823 0.81746 1.02716 1.29079 1.09449 0.34128 0.40434 0.18589 1.13243 0.85925 0.97441 0.81760 1.06195 1.12768 1.22871 0.36391 0.26092 0.35782 1.15911 0.83117 0.81320 0.75010 1.20806 0.94323 0.97087 0.47465 0.09626 0.16504 1.15919 0.83109 0.83004 0.71915 1.15099 0.98942 0.97151 0.47867 0.15574 0.15090 1.17430 0.81364 0.72197 0.67192 0.90258 0.87971 0.81148 0.27519 -0.05464 0.03602 1.17433 0.81364 0.75384 0.40387 0.90788 0.91179 0.79034 -0.08180 -0.27551 0.22386 1.17432 0.81366 0.75309 0.39862 0.93171 0.88677 0.79416 -0.09891 -0.26211 0.22266 1.17432 0.81369 0.75534 0.44225 0.92486 0.92270 0.77831 -0.08203 -0.12518 0.21276 1.17432 0.81368 0.75544 0.43967 0.90949 0.93787 0.77802 -0.05291 -0.12843 0.21349 1.17451 0.81400 0.78781 0.24281 0.74515 0.84909 0.90531 0.14140 0.08351 0.10640 1.17430 0.81389 0.75002 0.56163 0.91588 0.95659 0.77523 -0.01447 0.23933 0.20428 1.17432 0.81396 0.75098 0.56215 0.93423 0.94714 0.75964 0.06658 0.20624 0.22590 1.17443 0.81436 0.79011 0.10608 0.78867 0.87938 0.85063 0.14091 0.11296 0.15941 1.17432 0.81399 0.75086 0.54492 0.91892 0.95340 0.76736 0.03673 0.19860 0.23517 1.17432 0.81399 0.75018 0.54767 0.92808 0.94619 0.76675 0.08842 0.14808 0.23719 1.17445 0.81397 0.74717 0.66386 0.80224 0.93249 0.82651 -0.03614 0.04599 0.27474 1.17438 0.81412 0.75612 0.51873 0.94741 0.91485 0.75752 0.15425 -0.04256 0.23935 1.17437 0.81405 0.75495 0.51816 0.94243 0.91479 0.76841 0.08203 -0.00030 0.21612 1.17439 0.81410 0.75667 0.52149 0.92287 0.94194 0.75149 0.01800 0.09680 0.23673 0.48934 0.18962 0.51247 0.20920 0.51741 0.21882 0.48378 0.16994 0.51731 0.22788 0.51901 0.23169 0.51747 0.24641 0.51305 0.23396 0.51762 0.24687 1.4557 3.4428 -1.1106 3.8994 -118.6560 -118.6573 -133.4323 1.6035 0.9787 -9.0969 4.9259 4.9246 -9.8505 1.6035 0.9787 -9.0969 196.3412 98.2990 -21.3241 31.8006 23.7706 5.1633 43.3511 1.0585 53.2280 -11.8811 -4650.8839 -2780.0910 -583.0592 -2.7652 -21.0447 26.7442 -241.8948 -27.9373 20.4174 -1164.3232 -948.9008 -599.8370 -16.7090 51.1070 -17.6518 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 0 320.0766999999998 AuxInfo=1/0/N:20,18,16,13,19,15,12,17,10,9,8,7,11,14,6,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:29BrO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s2s5s6;s7;s8;s3s4s5;s9;s10;s1s12;s13;s15s17;s16s18;s4;s12;s13;s5;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.259473 0.000000 7.283600 4.716044 0.000000 5.964253 3.576333 2.382714 0.000000 6.536720 2.371885 2.393740 2.239617 0.000000 5.561106 2.533314 3.619953 1.471879 2.370889 0.000000 4.219706 3.134315 4.696341 2.544602 3.509600 1.537365 0.000000 6.603900 3.141312 4.684620 2.544935 3.505063 1.537478 2.390385 0.000000 4.763861 3.799489 5.904963 3.590624 4.659906 2.428351 1.422630 2.356858 0.000000 6.216142 3.803962 5.899598 3.591062 4.658481 2.428910 2.357089 1.423188 1.477023 0.000000 6.007635 1.248157 3.564662 2.356789 1.396563 1.577432 2.574424 2.576387 3.525190 3.526861 0.000000 2.919584 3.783870 4.945757 3.215884 3.951985 2.641637 1.401927 3.768785 2.469017 3.695914 3.283953 0.000000 7.988875 3.801570 4.932179 3.224154 3.953064 2.647027 3.770489 1.402049 3.693197 2.464045 3.294561 5.122448 0.000000 6.549318 3.572735 1.252341 1.387346 1.433311 2.404623 3.557801 3.551013 4.746332 4.743648 2.369183 3.970641 3.967498 0.000000 4.250499 4.858859 7.100602 4.834246 5.883970 3.761861 2.450799 3.741380 1.409736 2.631343 4.743856 2.864526 5.028404 5.979896 0.000000 7.355464 4.869753 7.093322 4.836983 5.884625 3.764605 3.740806 2.455284 2.628927 1.410027 4.749590 5.030513 2.862005 5.977835 3.337696 0.000000 1.961602 4.836367 6.320770 4.546836 5.334773 3.881695 2.404737 4.733524 2.802342 4.257371 4.555744 1.413767 6.132843 5.376850 2.444830 5.402629 0.000000 8.901354 4.865056 6.307420 4.562276 5.340527 3.899007 4.751233 2.422368 4.274123 2.818803 4.575072 6.149872 1.417832 5.377495 5.421637 2.463112 6.971647 0.000000 2.921309 5.301989 7.277447 5.222966 6.164813 4.331813 2.808630 4.742518 2.437095 3.868026 5.166211 2.473787 6.113396 6.241791 1.415342 4.730564 1.413058 6.685694 0.000000 8.623685 5.310598 7.254371 5.218365 6.155312 4.326983 4.736299 2.803949 3.861540 2.430504 5.165673 6.108925 2.460922 6.228019 4.728948 1.415317 6.662661 1.416797 6.102255 0.000000 6.131041 4.543723 2.714506 1.018146 3.215406 2.205371 2.958054 2.948653 3.833300 3.828864 3.349573 3.563158 3.552673 2.110306 4.979251 4.972881 4.756280 4.752812 5.364425 5.345476 0.000000 3.026056 3.891708 4.352909 3.122882 3.570769 2.935398 2.184889 4.321460 3.466489 4.539708 3.269426 1.093817 5.569750 3.538854 3.958315 5.924726 2.187998 6.742912 3.463933 6.887864 3.530303 0.000000 8.481081 3.906284 4.328917 3.126509 3.565154 2.935571 4.319893 2.180508 4.535319 3.461043 3.275397 5.564696 1.095600 3.527966 5.920897 3.957602 6.723763 2.187462 6.890649 3.454757 3.513344 5.816672 0.000000 7.125403 2.734418 2.712618 3.211611 1.020258 3.364120 4.429859 4.425386 5.581675 5.580223 2.144570 4.739553 4.740620 2.154920 6.764884 6.765688 6.086864 6.090795 6.979719 6.970277 4.147176 4.237701 4.232330 0.000000 5.095194 5.618501 8.049061 5.724906 6.805399 4.615819 3.452651 4.284556 2.188108 2.960154 5.603515 3.959238 5.422182 6.916365 1.094787 3.186846 3.434514 5.538103 2.174374 4.595543 5.817524 5.052991 6.412488 7.687890 0.000000 7.405967 5.624626 8.041329 5.723721 6.803766 4.614677 4.278329 3.455234 2.952457 2.186610 5.605365 5.419363 3.957261 6.912353 3.180850 1.095282 5.513177 3.454276 4.588607 2.182845 5.809781 6.410625 5.052848 7.686674 2.677836 0.000000 9.967624 5.623775 6.794498 5.317057 5.966195 4.813816 5.789761 3.417933 5.367695 3.913867 5.349759 7.180518 2.180535 5.985830 6.511018 3.449859 8.048079 1.095138 7.780565 2.177765 5.480729 7.714145 2.517955 6.623022 6.589367 4.351130 0.000000 3.010495 6.283972 8.317126 6.295144 7.226121 5.424739 3.902096 5.776611 3.432966 4.795183 6.224877 3.456788 7.125401 7.308265 2.183167 5.484041 2.176337 7.599764 1.093628 6.889880 6.390041 4.356864 7.941306 8.014288 2.508085 5.155391 8.690732 0.000000 9.529482 6.294840 8.296107 6.292930 7.219460 5.421451 5.769653 3.899310 4.786275 3.425218 6.226681 7.120313 3.447935 7.297165 5.478568 2.176966 7.574407 2.175702 6.885311 1.095437 6.372552 7.938384 4.352721 8.007899 5.157055 2.509822 2.497549 7.577689 0.000000 0.4083838 0.1786864 0.1361908 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= 214 214 215 215 215 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9453 NPrTT= 48948 LenC2= 8710 LenP2D= 29188. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 2.91D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 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= 214 214 214 214 214 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -848.938083168323 -848.739243496181 0.198839672142 -849.186883796712 -0.447640300531 -849.267196125124 -0.080312328412 -849.293674111995 -0.026477986872 -849.296533266158 -0.002859154163 -849.296985920881 -0.000452654723 -849.297027624842 -0.000041703961 -849.297031052834 -0.000003427992 -849.297031872809 -0.000000819975 -849.297031936276 -0.000000063467 -849.297031944881 -0.000000008605 -849.297031946611 -0.000000001730 -849.297031946857 -0.000000000246 -849.297031946934 -0.000000000078 -849.297031946915 0.000000000019 -849.297031947 16 8.372123108746e+02 -4.827528371878e+03 1.714133659847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665104. IVT= 165119 IEndB= 165119 NGot= 939524096 MDV= 649182883 LenX= 649182883 LenY= 649134481 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.72707709e-01 1.35452149e+00 -4.36941582e-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 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.018309420 -0.007058438 -0.000084002 -0.005006991 0.028343472 0.071368238 0.011004304 -0.058722926 -0.036577686 0.001615178 -0.007911171 0.027413211 -0.003543447 0.017833704 -0.013154260 0.000326275 -0.004708663 -0.009116781 0.010631413 0.013590135 0.001620112 -0.015047952 0.007147283 0.001691589 0.013479679 -0.011439232 0.000676563 -0.007845912 -0.015518632 0.000923982 0.007450434 -0.041794538 -0.066390330 -0.004665470 -0.008009751 0.000210308 0.008183506 -0.004772069 0.000112321 -0.010690986 0.056666371 0.028679289 -0.006423462 0.007650601 -0.000126751 0.003878298 0.010679903 -0.000282618 0.003751999 -0.006292422 -0.000086926 0.012404290 -0.008094319 -0.000252646 -0.003659118 0.015846248 -0.000129131 -0.001420390 0.014962421 -0.000160324 0.000491822 -0.002142639 -0.007323643 -0.001027924 -0.001800417 -0.000000938 0.002194847 -0.003891162 0.000043836 0.000489610 -0.002022155 0.001468549 -0.000457728 0.004112598 -0.000101017 -0.001978672 0.004752422 -0.000120998 0.003625288 0.000645199 -0.000092283 -0.001886719 -0.000654281 -0.000092264 0.002437247 0.002602456 -0.000115400 0.071368238 0.017129080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -849.309100734321 -849.309201555536 -0.000100821215 -849.309198971992 0.000002583544 -849.309202533518 -0.000003561526 -849.309202665309 -0.000000131791 -849.309202710891 -0.000000045582 -849.309202712174 -0.000000001283 -849.309202712334 -0.000000000160 -849.309202712373 -0.000000000039 -849.309202712351 0.000000000022 -849.309202712 10 8.364484102190e+02 -4.805448216594e+03 1.703505654510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665104. IVT= 165119 IEndB= 165119 NGot= 939524096 MDV= 649182883 LenX= 649182883 LenY= 649134481 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.01048 0.01233 0.00027 0.00970 -0.00968 0.00117 0.00030 0.00431 -0.00306 -0.00030 0.00674 0.03867 -0.00792 0.00245 0.01828 0.04512 0.01777 0.02195 -0.01023 0.02142 -0.06623 0.00160 -0.62221 -0.16196 -0.09247 0.16840 -0.30734 0.04359 0.45166 -0.12585 0.17243 0.03751 0.54806 -0.33810 0.37797 -0.28927 -0.28243 -0.09492 -0.40607 -0.39343 0.05783 -0.86373 -0.57528 0.04044 -0.08412 0.27728 -0.29556 0.50580 0.13579 -0.53764 0.06696 0.10500 0.09082 -0.41070 -0.07788 -0.32256 -0.53242 -0.59334 -0.89787 -1.06193 -0.30089 -0.72357 -0.91890 0.30248 0.24953 -1.24221 -1.31315 0.21944 -0.42063 -1.09547 0.07810 -0.60241 0.40781 0.04575 -0.16137 0.34853 0.40881 -0.01778 -0.43037 -0.41403 0.00511 0.25649 0.09126 -0.12295 0.87901 0.00902 0.32057 -1.43994 -0.56451 -0.21808 -1.56197 2.28589 -0.86602 -1.34913 -0.68912 -0.64886 0.22156 -0.06985 0.03661 0.56657 0.13158 0.06980 0.18513 0.08886 -0.77280 0.53282 0.73697 0.54650 -0.03113 -0.20515 0.33022 -0.13725 -0.55325 0.06082 0.09682 -0.45893 0.15616 0.30037 -0.42689 -0.90214 0.00820 0.64950 -0.36795 -2.25714 -1.51254 -0.71166 -1.04805 -0.91623 1.71634 0.64272 -1.31531 1.14194 1.11659 -0.89178 0.31536 -0.41366 2.48203 0.70720 0.04804 -0.23225 -0.13134 -0.07275 0.02910 -0.00309 0.04195 -0.03095 -0.06912 0.01728 -0.10730 0.04391 -0.01930 -0.07578 -0.00641 -0.08560 0.02269 0.04243 0.00466 -0.00671 0.00304 -0.01159 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.21461 0.78564 0.98850 1.31369 1.35655 0.22085 0.48676 0.55464 0.01317 0.02508 0.01983 1.13254 0.85912 0.98143 0.84164 1.02627 1.27349 1.07180 0.35659 0.41091 0.21799 1.13253 0.85917 0.97794 0.84148 1.06179 1.08879 1.22833 0.37903 0.26957 0.38237 1.15910 0.83116 0.81375 0.75171 1.20061 0.94772 0.98041 0.46075 0.08437 0.17372 1.15917 0.83109 0.83139 0.70997 1.14853 0.99526 0.97881 0.46443 0.13648 0.14586 1.17433 0.81366 0.72172 0.67417 0.89859 0.87209 0.81067 0.28450 -0.06519 0.03745 1.17435 0.81366 0.75239 0.43028 0.89711 0.90924 0.79068 -0.07402 -0.27486 0.22467 1.17435 0.81368 0.75169 0.42570 0.92340 0.88213 0.79327 -0.10216 -0.25695 0.22257 1.17433 0.81371 0.75390 0.46459 0.91894 0.91992 0.77593 -0.08930 -0.13259 0.21283 1.17434 0.81371 0.75379 0.46330 0.90485 0.93246 0.77622 -0.06359 -0.13493 0.21439 1.17455 0.81405 0.78683 0.26334 0.73823 0.84324 0.89386 0.14960 0.08373 0.09934 1.17433 0.81392 0.75021 0.57007 0.90638 0.95427 0.77256 -0.01698 0.23169 0.21058 1.17436 0.81398 0.75055 0.57227 0.92392 0.94228 0.75675 0.06534 0.19553 0.23175 1.17447 0.81435 0.79133 0.11929 0.78362 0.87665 0.83936 0.14863 0.10333 0.17172 1.17435 0.81401 0.75074 0.55491 0.90926 0.94722 0.76398 0.03576 0.19590 0.23921 1.17435 0.81402 0.75003 0.55795 0.92110 0.93688 0.76271 0.08451 0.14786 0.24124 1.17453 0.81399 0.74821 0.67150 0.78259 0.92025 0.81921 -0.01103 0.03814 0.27070 1.17442 0.81414 0.75615 0.53174 0.94195 0.90645 0.75268 0.14984 -0.03700 0.24269 1.17440 0.81407 0.75604 0.52861 0.93975 0.90639 0.76385 0.07512 0.00507 0.22115 1.17443 0.81412 0.75683 0.53185 0.91752 0.93418 0.74704 0.01700 0.09556 0.24005 0.48548 0.18696 0.51088 0.21314 0.51437 0.22729 0.48134 0.16531 0.51432 0.23515 0.51544 0.24010 0.51490 0.25120 0.51185 0.23522 0.51511 0.25205 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 Br O O N N C C C C C C C C C C C C C C C H H H H H H H H H 0.020658 -0.171785 -0.221000 -0.403283 -0.400993 -0.222006 0.356493 0.372326 0.187727 0.165461 0.153242 -0.367036 -0.426751 0.177240 -0.385346 -0.390661 -0.228081 -0.233055 -0.184448 -0.228600 0.327558 0.275979 0.258337 0.353346 0.250530 0.244464 0.233905 0.252934 0.232846 0.00000 6.37536510e-01 1.38873726e+00 -5.03019966e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6205 3.5298 -1.2785 4.0890 -119.1111 -119.5845 -133.9518 1.7732 0.6071 -8.6715 5.1047 4.6313 -9.7360 1.7732 0.6071 -8.6715 204.0650 111.2774 -19.9062 31.2463 26.8993 5.5957 45.4141 -2.0680 57.4144 -12.9017 -4770.4383 -2879.9606 -584.0521 -7.7649 -42.0410 33.7384 -252.5367 -43.1724 11.3134 -1188.8853 -973.2250 -600.5591 -17.2618 48.2649 -23.6856 0 -849.3092027 8.12E-9 1.943E-4 3.795235,3.4432317,-7.2384667,1.3183562,0.4513948,-6.4470315 C01 [X(C15H9Br1N2O2)] 0.6375365 1.3887373 -0.50302 @ -0.000049807 -0.000044997 -0.000011794 0.000040879 -0.000232472 -0.000604118 -0.000167293 0.000425688 0.000235423 -0.000064927 0.000075372 0.000259783 -0.000066105 -0.000035716 -0.000215904 -0.000014854 0.000037214 -0.000502037 0.000034820 -0.000260346 0.000100082 -0.000002247 -0.000219709 0.000098913 0.000053306 0.000077087 -0.000007598 -0.000068642 0.000104593 -0.000021457 -0.000072394 0.000487353 0.000935639 0.000149072 0.000101810 0.000034324 -0.000056262 -0.000051897 0.000050454 0.000391345 -0.000712464 -0.000266823 0.000051017 0.000075529 -0.000001271 -0.000163602 -0.000005349 0.000001670 -0.000175005 0.000034025 -0.000002448 0.000068380 0.000118430 -0.000008788 -0.000039678 -0.000045737 0.000004767 0.000166786 0.000021109 0.000010188 -0.000027936 0.000080436 -0.000070927 -0.000012985 -0.000069624 -0.000020554 0.000035610 -0.000040522 -0.000018940 0.000001267 -0.000078271 0.000013972 -0.000018631 0.000036432 0.000001939 -0.000012661 0.000062226 0.000005858 0.000040294 -0.000016247 -0.000005707 -0.000022203 0.000035849 -0.000001146 0.000002455 0.000040198 0.000006503 320.0766999999998 AuxInfo=1/0/N:20,18,16,13,19,15,12,17,10,9,8,7,11,14,6,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:29BrO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s2s5s6;s7;s8;s3s4s5;s9;s10;s1s12;s13;s15s17;s16s18;s4;s12;s13;s5;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000259234 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H9BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.0766999999998 0 1 AuxInfo=1/0/N:20,18,16,13,19,15,12,17,10,9,8,7,11,14,6,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:29BrO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s2s5s6;s7;s8;s3s4s5;s9;s10;s1s12;s13;s15s17;s16s18;s4;s12;s13;s5;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10515.inp" -scrdir="/scratch/" chk=000259234-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259234 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 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000942 0.000198 0.006943 0.002482 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.393264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1416.1849667352 219 511 219 68 68 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 29 29 29 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 0 320.0766999999998 AuxInfo=1/0/N:20,18,16,13,19,15,12,17,10,9,8,7,11,14,6,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:29BrO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s2s5s6;s7;s8;s3s4s5;s9;s10;s1s12;s13;s15s17;s16s18;s4;s12;s13;s5;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.259473 0.000000 7.283600 4.716044 0.000000 5.964253 3.576333 2.382714 0.000000 6.536720 2.371886 2.393740 2.239617 0.000000 5.561106 2.533314 3.619953 1.471879 2.370889 0.000000 4.219706 3.134315 4.696341 2.544602 3.509600 1.537365 0.000000 6.603899 3.141312 4.684620 2.544935 3.505063 1.537477 2.390385 0.000000 4.763860 3.799488 5.904964 3.590624 4.659907 2.428352 1.422630 2.356858 0.000000 6.216142 3.803961 5.899598 3.591062 4.658481 2.428910 2.357089 1.423188 1.477023 0.000000 6.007635 1.248157 3.564662 2.356788 1.396563 1.577432 2.574424 2.576388 3.525191 3.526861 0.000000 2.919583 3.783869 4.945758 3.215884 3.951986 2.641638 1.401927 3.768785 2.469017 3.695914 3.283954 0.000000 7.988874 3.801570 4.932179 3.224154 3.953064 2.647027 3.770489 1.402049 3.693197 2.464044 3.294561 5.122448 0.000000 6.549317 3.572735 1.252341 1.387346 1.433311 2.404622 3.557801 3.551012 4.746332 4.743647 2.369183 3.970641 3.967498 0.000000 4.250498 4.858859 7.100602 4.834245 5.883971 3.761861 2.450799 3.741381 1.409736 2.631344 4.743857 2.864525 5.028404 5.979896 0.000000 7.355464 4.869753 7.093323 4.836983 5.884625 3.764606 3.740806 2.455284 2.628927 1.410027 4.749591 5.030513 2.862006 5.977835 3.337696 0.000000 1.961602 4.836367 6.320770 4.546835 5.334774 3.881695 2.404737 4.733524 2.802342 4.257371 4.555744 1.413767 6.132843 5.376850 2.444829 5.402629 0.000000 8.901353 4.865056 6.307420 4.562276 5.340527 3.899006 4.751232 2.422368 4.274122 2.818802 4.575072 6.149872 1.417832 5.377494 5.421637 2.463112 6.971646 0.000000 2.921308 5.301989 7.277447 5.222966 6.164813 4.331813 2.808630 4.742518 2.437096 3.868027 5.166211 2.473786 6.113396 6.241791 1.415342 4.730565 1.413057 6.685694 0.000000 8.623684 5.310598 7.254370 5.218364 6.155312 4.326982 4.736298 2.803949 3.861540 2.430503 5.165673 6.108924 2.460922 6.228018 4.728948 1.415316 6.662661 1.416796 6.102255 0.000000 6.131041 4.543723 2.714506 1.018146 3.215406 2.205371 2.958055 2.948653 3.833300 3.828864 3.349573 3.563159 3.552673 2.110306 4.979251 4.972881 4.756280 4.752811 5.364425 5.345476 0.000000 3.026055 3.891708 4.352909 3.122882 3.570769 2.935398 2.184889 4.321460 3.466489 4.539708 3.269426 1.093817 5.569750 3.538854 3.958314 5.924727 2.187998 6.742911 3.463933 6.887864 3.530303 0.000000 8.481080 3.906283 4.328917 3.126509 3.565154 2.935570 4.319892 2.180507 4.535318 3.461042 3.275397 5.564696 1.095600 3.527966 5.920896 3.957601 6.723763 2.187462 6.890648 3.454756 3.513343 5.816671 0.000000 7.125403 2.734418 2.712618 3.211611 1.020258 3.364120 4.429859 4.425386 5.581674 5.580223 2.144569 4.739554 4.740621 2.154920 6.764884 6.765689 6.086864 6.090795 6.979719 6.970277 4.147176 4.237701 4.232330 0.000000 5.095194 5.618501 8.049062 5.724906 6.805400 4.615820 3.452651 4.284556 2.188108 2.960155 5.603516 3.959237 5.422183 6.916365 1.094787 3.186847 3.434514 5.538103 2.174374 4.595543 5.817524 5.052991 6.412488 7.687890 0.000000 7.405967 5.624626 8.041330 5.723722 6.803767 4.614677 4.278329 3.455234 2.952457 2.186610 5.605365 5.419364 3.957261 6.912353 3.180851 1.095281 5.513177 3.454276 4.588608 2.182845 5.809781 6.410625 5.052848 7.686674 2.677837 0.000000 9.967624 5.623774 6.794498 5.317057 5.966195 4.813815 5.789760 3.417933 5.367695 3.913867 5.349758 7.180518 2.180534 5.985830 6.511019 3.449859 8.048078 1.095138 7.780566 2.177765 5.480729 7.714145 2.517954 6.623022 6.589367 4.351130 0.000000 3.010495 6.283972 8.317126 6.295144 7.226122 5.424739 3.902096 5.776611 3.432966 4.795183 6.224878 3.456787 7.125401 7.308264 2.183167 5.484041 2.176337 7.599763 1.093628 6.889879 6.390041 4.356865 7.941305 8.014288 2.508085 5.155392 8.690732 0.000000 9.529481 6.294840 8.296107 6.292930 7.219460 5.421451 5.769653 3.899310 4.786275 3.425218 6.226681 7.120313 3.447934 7.297164 5.478569 2.176966 7.574407 2.175702 6.885311 1.095437 6.372552 7.938384 4.352721 8.007899 5.157056 2.509822 2.497549 7.577689 0.000000 C15H9BrN2O2 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 0 320.0766999999998 AuxInfo=1/0/N:20,18,16,13,19,15,12,17,10,9,8,7,11,14,6,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:29BrO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s2s5s6;s7;s8;s3s4s5;s9;s10;s1s12;s13;s15s17;s16s18;s4;s12;s13;s5;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4083838 0.1786864 0.1361908 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= 9453 NPrTT= 48948 LenC2= 8710 LenP2D= 29188. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 2.91D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 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= 214 215 215 215 215 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -848.950489532773 -848.636063563547 0.314425969226 -849.191408414677 -0.555344851130 -849.290079984058 -0.098671569381 -849.305073242242 -0.014993258184 -849.308492961318 -0.003419719076 -849.309132115629 -0.000639154311 -849.309176725258 -0.000044609629 -849.309182182380 -0.000005457122 -849.309183702173 -0.000001519792 -849.309183815692 -0.000000113519 -849.309183840674 -0.000000024982 -849.309183845521 -0.000000004846 -849.309183846010 -0.000000000489 -849.309183846078 -0.000000000069 -849.309183846059 0.000000000020 -849.309183846 16 8.364484408942e+02 -4.805448353288e+03 1.703505761812e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=295665460. IVT= 165475 IEndB= 165475 NGot= 939524096 MDV= 649182527 LenX= 649182527 LenY= 649134125 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523583 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=295508943. 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 1.14D-14 1.11D-09 XBig12= 6.69D+02 1.81D+01. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.14D-14 1.11D-09 XBig12= 1.21D+02 1.78D+00. 87 vectors produced by pass 2 Test12= 1.14D-14 1.11D-09 XBig12= 8.77D-01 1.41D-01. 87 vectors produced by pass 3 Test12= 1.14D-14 1.11D-09 XBig12= 1.04D-03 4.19D-03. 80 vectors produced by pass 4 Test12= 1.14D-14 1.11D-09 XBig12= 2.94D-07 5.12D-05. 23 vectors produced by pass 5 Test12= 1.14D-14 1.11D-09 XBig12= 4.33D-11 6.87D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.11D-09 XBig12= 6.98D-15 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 455 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.489 14.877 219.453 4.389 -6.399 102.997 509.991 22.165 450.812 11.616 -31.354 192.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2540.900S 2018-02-21T07:35:07.000+01:00 -18.77403 -18.76308 -14.06621 -14.05423 -10.05726 -10.04119 -9.99866 -9.97796 -9.94363 -9.94035 -9.93845 -9.93730 -9.93729 -9.93697 -9.93490 -9.92878 -9.92763 -9.92728 -9.92642 -1.00370 -0.97840 -0.91643 -0.85550 -0.82876 -0.80324 -0.76907 -0.74087 -0.71632 -0.70147 -0.66859 -0.66437 -0.61753 -0.60592 -0.58749 -0.55753 -0.55173 -0.54450 -0.50158 -0.48301 -0.47632 -0.46751 -0.45671 -0.43761 -0.43222 -0.41809 -0.41005 -0.40446 -0.39526 -0.39069 -0.38774 -0.37830 -0.37004 -0.36686 -0.34544 -0.34435 -0.34045 -0.32637 -0.32052 -0.29895 -0.26558 -0.26469 -0.26398 -0.25759 -0.25588 -0.24529 -0.23917 -0.23072 -0.21383 -0.08927 -0.07843 -0.07526 -0.05506 -0.05303 -0.02612 -0.00305 0.03322 0.03906 0.04481 0.05439 0.06072 0.06752 0.08066 0.08849 0.09430 0.10529 0.11262 0.11355 0.11768 0.13481 0.13794 0.14437 0.16005 0.16058 0.16427 0.18151 0.18918 0.19398 0.20042 0.20774 0.21020 0.22921 0.23298 0.24960 0.25294 0.25620 0.26440 0.27019 0.27224 0.28301 0.28978 0.29542 0.31487 0.31711 0.31836 0.32258 0.32654 0.34085 0.34347 0.34556 0.35161 0.35457 0.36226 0.37043 0.37393 0.37443 0.38051 0.39194 0.39765 0.39895 0.40478 0.41003 0.42702 0.43061 0.44173 0.44468 0.44768 0.45949 0.47090 0.47402 0.48758 0.49228 0.50129 0.50478 0.52326 0.52730 0.53006 0.54852 0.55199 0.56636 0.58158 0.58967 0.59604 0.61054 0.62748 0.64885 0.65921 0.66883 0.68308 0.69881 0.73128 0.74969 0.75735 0.78162 0.79457 0.80695 0.80985 0.81191 0.83035 0.84877 0.85125 0.88049 0.89064 0.89860 0.92232 0.92508 0.93660 0.95289 0.97526 0.98405 0.98550 1.00143 1.00869 1.11780 1.12746 1.15488 1.16560 1.17115 1.20359 1.21529 1.23866 1.27268 1.29602 1.33921 1.40203 1.41935 1.45045 1.48119 1.62942 1.70782 7.63433 22.24637 22.38196 22.41983 22.45013 22.50606 22.55663 22.56911 22.60210 22.65528 22.66421 22.69919 22.71218 22.72685 22.78050 22.79305 31.43109 31.50713 41.51686 41.53278 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 Br O O N N C C C C C C C C C C C C C C C H H H H H H H H H 0.020664 -0.171796 -0.220998 -0.403338 -0.400989 -0.221980 0.356511 0.372340 0.187697 0.165434 0.153245 -0.367079 -0.426788 0.177235 -0.385309 -0.390628 -0.228033 -0.233070 -0.184464 -0.228592 0.327563 0.276001 0.258337 0.353342 0.250529 0.244480 0.233909 0.252935 0.232843 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O N N C C C C C C C C C C C C C C C 0.020664 -0.171796 -0.220998 -0.075775 -0.047647 -0.221980 0.356511 0.372340 0.187697 0.165434 0.153245 -0.091079 -0.168451 0.177235 -0.134780 -0.146148 -0.228033 0.000839 0.068471 0.004251 0.00000 -6.86912413e-01 -1.35604573e+00 -5.26623130e-01 2.83489031e+02 1.48774618e+01 2.19452932e+02 4.38917308e+00 -6.39928286e+00 1.02997339e+02 -5.9754 -4.7163 -0.0009 -0.0008 -0.0006 1.8039 40.9446 45.3932 65.4482 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.9395 45.3874 65.4479 84.7796 118.0997 134.5763 153.7076 185.2339 200.4625 252.2207 274.4741 279.2498 330.7710 333.1129 407.2059 428.2705 457.8707 466.0975 499.7267 507.3588 528.1498 567.0813 592.5054 601.8905 628.3739 636.9629 652.7595 682.3102 700.1999 716.3464 726.5791 751.0406 761.1457 784.7901 794.5412 842.5464 889.6203 897.4956 921.3917 950.6175 958.1760 962.7453 980.2596 993.0782 996.2723 1027.5293 1056.4236 1076.9411 1114.0413 1130.3125 1170.2709 1178.9002 1182.1171 1204.6507 1236.8781 1273.4754 1302.0224 1307.8598 1314.4321 1361.1098 1366.2209 1384.9280 1419.2767 1439.7642 1457.9002 1483.0858 1583.5775 1598.6434 1606.8809 1618.3001 1686.1094 1721.3670 3130.3395 3136.6610 3145.4693 3150.0401 3159.0666 3168.2551 3173.7994 3587.0804 3606.9903 8.9412 8.0926 6.8549 7.3189 6.5308 4.4416 7.9141 6.4380 8.3933 9.2896 7.2529 6.3406 5.1509 5.4807 8.2810 3.1388 2.4638 6.8974 3.6117 1.7390 3.4275 3.4611 3.8712 10.5435 4.7043 6.9090 1.3777 6.1668 8.5398 5.3214 5.8880 3.3747 2.2248 2.8898 2.1277 1.6138 1.5981 1.5403 7.5566 1.8107 3.3419 1.4230 3.1954 1.3452 6.5154 2.1215 1.9789 4.2644 1.9638 1.7969 1.3741 3.4480 1.9946 3.0986 1.6829 1.5030 1.8916 2.6118 2.9246 1.7262 7.9385 3.8771 3.9569 2.4718 2.5951 4.1242 8.2959 7.0804 7.6701 7.2298 8.7031 9.6997 1.0861 1.0900 1.0897 1.0945 1.0932 1.1003 1.0961 1.0802 1.0804 0.0088 0.0098 0.0173 0.0310 0.0537 0.0474 0.1102 0.1301 0.1987 0.3482 0.3219 0.2913 0.3320 0.3583 0.8090 0.3392 0.3043 0.8829 0.5314 0.2637 0.5633 0.6558 0.8007 2.2505 1.0944 1.6516 0.3459 1.6915 2.4668 1.6089 1.8314 1.1215 0.7594 1.0486 0.7914 0.6750 0.7452 0.7310 3.7798 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