Gaussian 09 GINC-KIMIK2066 CBGUSER 000029211 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 355.9265999999999 0 1 AuxInfo=1/0/N:15,16,9,10,13,14,11,12,17,8,1,2,6,7,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,15.1,16.1,17.1/rA:31BrBrO1O1O1NNCCCC3C3CCCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s6s8;s4s7s8;s1s9;s2s10;s13;s14;s5s6s7;s9;s9;s10;s10;s13;s14;s6;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14490.inp" -scrdir="/scratch/" chk=000029211.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 79 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 13 13 14 14 15 15 15 16 16 16 13 14 11 12 17 11 17 24 12 17 25 9 10 11 12 13 18 19 14 20 21 15 22 16 23 26 27 28 29 30 31 1.9612 1.9612 1.2308 1.2307 1.2322 1.3868 1.3897 1.0162 1.3869 1.3897 1.0162 1.5392 1.5356 1.5254 1.5255 1.5235 1.1 1.0986 1.5248 1.0996 1.0965 1.5222 1.0894 1.5222 1.0907 1.0949 1.0911 1.0968 1.0956 1.0924 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 11 17 12 12 17 9 9 9 10 10 11 8 8 8 13 13 18 8 8 8 14 14 20 3 3 6 4 4 7 1 1 1 9 9 15 2 2 2 10 10 16 13 13 13 26 26 27 14 14 14 29 29 30 5 5 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 24 24 17 25 25 10 11 12 11 12 12 13 18 19 18 19 19 14 20 21 20 21 21 6 8 8 7 8 8 9 15 22 15 22 22 10 16 23 16 23 23 26 27 28 27 28 28 29 30 31 30 31 31 6 7 7 126.9238 116.5303 116.3283 126.9169 116.5377 116.3287 109.2928 107.0277 107.0254 109.5271 109.5186 114.3062 112.8064 107.9833 111.4521 108.6041 111.0226 104.5508 112.9307 108.3032 112.9139 108.4139 107.6139 106.3838 122.3094 122.8771 114.7139 122.3011 122.8796 114.7192 110.3224 107.8436 99.9075 111.1336 116.0175 110.8232 110.2887 107.8334 102.6711 111.2604 115.1219 109.1328 113.0832 111.1548 112.129 109.2641 106.4422 104.2958 112.2529 111.7416 110.9347 108.9686 106.8514 105.7705 122.4235 122.4126 115.1172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 24 24 11 11 24 24 17 17 25 25 12 12 25 25 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 10 10 12 12 9 9 10 10 11 11 8 8 8 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 1 1 1 9 9 9 22 22 22 2 2 2 10 10 10 23 23 23 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 17 17 17 17 12 12 12 12 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 8 3 8 5 7 5 7 4 8 4 8 5 6 5 6 13 18 19 13 18 19 13 18 19 14 20 21 14 20 21 14 20 21 3 6 3 6 3 6 4 7 4 7 4 7 1 15 22 1 15 22 1 15 22 2 16 23 2 16 23 2 16 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -169.2404 14.291 5.171 -171.2976 179.7304 2.1625 5.3091 -172.2587 169.2892 -14.2523 -5.1325 171.326 -179.7521 -2.1839 -5.3202 172.248 -42.6441 77.3791 -168.3311 75.8836 -164.0932 -49.8034 -161.1604 -41.1372 73.1526 -167.1661 -47.087 70.4536 75.8758 -164.045 -46.5045 -50.2157 69.8634 -172.5961 -87.4371 89.0091 30.9383 -152.6156 154.2476 -29.3062 87.4088 -89.0268 -30.9607 152.6038 -154.2746 29.2899 157.3446 -83.0859 44.7044 37.6791 157.2487 -74.9611 -76.737 42.8326 170.6228 157.2741 -83.1093 41.7023 37.2585 156.875 -78.3134 -77.4256 42.1909 167.0026 95.3101 -141.359 -25.0518 -25.7269 97.604 -146.0887 -156.28 -32.9491 83.3582 71.743 -165.4864 -47.7218 -49.3231 73.4476 -168.7878 -177.4326 -54.6619 63.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40839 LenC2= 7900 LenP2D= 26573. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 1.63D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00320 0.00414 0.00459 0.00488 0.00506 0.00704 0.01503 0.01671 0.01827 0.01849 0.01859 0.02790 0.03303 0.03426 0.03655 0.03947 0.04026 0.04756 0.04817 0.05128 0.05202 0.05323 0.05457 0.05589 0.05716 0.05751 0.06808 0.08343 0.08774 0.09139 0.10220 0.11039 0.12210 0.12665 0.13989 0.14791 0.15520 0.15877 0.15924 0.15963 0.15981 0.16001 0.16019 0.16100 0.16747 0.17245 0.17326 0.17395 0.22190 0.22635 0.22874 0.23435 0.24950 0.24974 0.25133 0.26187 0.27094 0.28508 0.29312 0.29631 0.30003 0.30234 0.30935 0.31357 0.33309 0.33715 0.33781 0.33901 0.33976 0.34051 0.34162 0.34235 0.34429 0.34643 0.34865 0.35013 0.42590 0.43902 0.43969 0.44947 0.44958 0.47333 0.47432 0.86454 0.90221 0.90716 RFO step: Lambda=-7.00939041D-07. 1 2 3 0.00243612 0.00000367 0.00000000 0.00000216 0.00000057 0.00000057 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.91148 3.89140 2.37643 2.37482 2.36839 2.66177 2.66069 1.93852 2.65840 2.66016 1.93863 3.03211 2.95279 2.90842 2.91896 2.91898 2.08790 2.09174 2.91565 2.08566 2.08637 2.88897 2.08051 2.89280 2.08024 2.08691 2.08755 2.08313 2.08332 2.09709 2.08325 2.22321 2.03979 2.01563 2.22071 2.04204 2.01918 1.91030 1.90802 1.78300 1.93894 1.94009 1.97657 2.04629 1.82666 1.91257 1.88952 1.90398 1.87684 2.01767 1.88850 1.87709 1.88435 1.90201 1.89096 2.09097 2.16047 2.03038 2.10043 2.14418 2.03575 1.83296 1.87600 1.77417 2.05122 1.94870 1.95300 1.84944 1.88812 1.77783 2.03818 1.93544 1.95226 1.94073 1.91879 1.92960 1.90047 1.88798 1.88500 1.94927 1.92235 1.93116 1.88735 1.90116 1.87028 2.14588 2.14635 1.99047 -2.95389 0.24157 0.07996 -3.00777 3.11777 0.00868 0.08264 -3.02645 3.02338 -0.19661 -0.06166 3.00154 3.14122 -0.03288 -0.05629 3.05279 -0.87359 1.21966 -3.05530 1.25377 -2.93616 -0.92794 -2.93106 -0.83780 1.17042 -2.78342 -0.66854 1.37067 1.39108 -2.77722 -0.73802 -0.82692 1.28796 -2.95602 -1.54630 1.53905 0.56373 -2.63411 2.76161 -0.43622 1.42863 -1.63243 -0.60745 2.61468 -2.80471 0.41742 2.81709 -1.38244 0.90837 0.75738 2.84104 -1.15133 -1.28011 0.80356 3.09436 -3.13544 -1.03189 1.23210 1.03063 3.13419 -0.88501 -1.01971 1.08385 -2.93535 1.14983 -3.02734 -0.94770 -0.91094 1.19507 -3.00847 3.08340 -1.09377 0.98587 1.15002 -3.03567 -0.97102 -0.93290 1.16459 -3.05394 3.09428 -1.09141 0.97324 0.00007 0.00013 -0.00002 0.00005 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00013 0.00006 0.00001 -0.00004 0.00002 -0.00003 0.00007 -0.00001 0.00000 0.00018 -0.00002 0.00002 -0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00009 0.00008 0.00006 -0.00002 -0.00001 -0.00001 -0.00011 0.00001 0.00002 0.00007 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00006 -0.00004 -0.00001 -0.00005 0.00006 0.00000 0.00004 -0.00007 0.00002 0.00008 0.00006 -0.00001 -0.00017 0.00004 0.00003 -0.00002 0.00005 0.00003 -0.00004 -0.00001 -0.00001 -0.00006 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 0.00002 0.00004 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00001 -0.00005 0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00001 -0.00004 0.00002 -0.00001 -0.00004 0.00002 -0.00001 -0.00003 0.00002 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00004 -0.00003 0.00000 0.00005 -0.00001 0.00001 -0.00005 0.00004 -0.00002 -0.00003 0.00004 0.00003 -0.00006 0.00001 0.00000 -0.00003 0.00004 0.00003 0.00001 0.00004 -0.00003 0.00002 0.00005 -0.00002 -0.00002 0.00001 -0.00006 0.00000 -0.00003 0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00001 0.00005 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00003 0.00004 0.00003 0.00004 0.00034 0.00071 0.00008 0.00003 0.00005 -0.00001 0.00004 0.00002 0.00008 0.00002 0.00003 0.00043 0.00008 0.00005 -0.00004 -0.00002 0.00006 -0.00004 0.00022 0.00005 -0.00005 0.00027 -0.00001 0.00009 0.00000 0.00001 0.00004 0.00005 0.00005 0.00009 0.00004 0.00001 0.00001 -0.00005 0.00006 -0.00006 -0.00001 -0.00020 0.00023 0.00000 -0.00004 -0.00004 0.00006 0.00013 -0.00004 0.00001 0.00024 -0.00036 0.00004 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-0.00137 -0.00141 -0.00120 -0.00102 -0.00106 -0.00013 -0.00031 -0.00013 0.00000 -0.00003 0.00003 -0.00010 -0.00003 -0.00008 0.00001 -0.00004 -0.00056 -0.00043 0.00018 0.00012 0.00001 -0.00003 -0.00002 0.00003 -0.00009 0.00006 0.00023 -0.00005 0.00000 -0.00003 -0.00007 -0.00003 -0.00013 -0.00005 -0.00005 -0.00014 -0.00006 0.00000 0.00008 0.00000 0.00004 -0.00003 0.00060 -0.00028 0.00031 -0.00003 -0.00036 -0.00019 -0.00022 0.00057 0.00028 -0.00070 0.00011 -0.00005 -0.00045 -0.00017 0.00019 0.00035 0.00000 0.00009 0.00002 -0.00003 -0.00001 0.00014 -0.00013 0.00007 0.00000 0.00006 -0.00021 0.00029 -0.00034 0.00013 0.00015 0.00032 0.00052 -0.00045 -0.00016 -0.00020 -0.00005 0.00007 -0.00001 -0.00030 0.00002 0.00027 -0.00027 0.00009 -0.00004 -0.00017 0.00020 0.00022 -0.00003 -0.00003 0.00003 -0.00013 0.00041 0.00012 0.00066 -0.00052 0.00034 -0.00076 0.00009 -0.00035 0.00078 -0.00060 0.00053 -0.00013 -0.00099 0.00012 -0.00074 0.00093 0.00033 0.00071 0.00110 0.00050 0.00088 0.00093 0.00033 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0.00007 -0.00004 0.00046 -0.00010 0.00022 -0.00058 0.00005 0.00049 0.00041 0.00044 -0.00048 -0.00026 -0.00038 -0.00013 0.00026 0.00019 -0.00037 -0.00008 0.00013 -0.00033 0.00010 0.00010 0.00000 0.00004 0.00011 0.00000 0.00001 0.00000 0.00055 0.00063 0.00053 0.00061 0.00024 -0.00033 0.00026 -0.00031 -0.00160 0.00061 -0.00168 0.00053 -0.00092 -0.00035 -0.00084 -0.00027 -0.00129 -0.00153 -0.00114 -0.00116 -0.00140 -0.00100 -0.00116 -0.00141 -0.00101 -0.00281 -0.00266 -0.00271 -0.00297 -0.00282 -0.00286 -0.00243 -0.00228 -0.00232 0.00010 0.00001 0.00052 0.00043 -0.00018 -0.00027 0.00193 -0.00036 0.00147 -0.00081 0.00199 -0.00029 -0.00035 0.00034 0.00003 -0.00063 0.00006 -0.00025 -0.00023 0.00046 0.00015 -0.00070 -0.00009 -0.00134 -0.00054 0.00006 -0.00118 -0.00083 -0.00023 -0.00148 0.00133 0.00096 0.00140 0.00089 0.00051 0.00095 0.00149 0.00111 0.00155 0.00094 0.00078 0.00104 0.00030 0.00015 0.00041 0.00150 0.00135 0.00161 3.91170 3.89180 2.37637 2.37485 2.36842 2.66179 2.66063 1.93851 2.65840 2.66018 1.93862 3.03198 2.95244 2.90865 2.91904 2.91896 2.08792 2.09168 2.91590 2.08562 2.08638 2.88947 2.08045 2.89289 2.08021 2.08685 2.08755 2.08306 2.08332 2.09713 2.08314 2.22316 2.03980 2.01566 2.22077 2.04202 2.01914 1.91070 1.90797 1.78331 1.93887 1.93969 1.97644 2.04620 1.82719 1.91287 1.88907 1.90373 1.87683 2.01737 1.88831 1.87711 1.88474 1.90207 1.89100 2.09091 2.16050 2.03041 2.10064 2.14407 2.03582 1.83292 1.87646 1.77407 2.05144 1.94812 1.95305 1.84993 1.88853 1.77827 2.03770 1.93518 1.95187 1.94059 1.91905 1.92979 1.90010 1.88790 1.88513 1.94894 1.92245 1.93126 1.88735 1.90120 1.87039 2.14588 2.14636 1.99047 -2.95335 0.24220 0.08049 -3.00716 3.11801 0.00834 0.08290 -3.02676 3.02178 -0.19600 -0.06334 3.00207 3.14030 -0.03323 -0.05713 3.05253 -0.87488 1.21813 -3.05644 1.25261 -2.93755 -0.92894 -2.93222 -0.83920 1.16941 -2.78623 -0.67120 1.36796 1.38812 -2.78004 -0.74088 -0.82935 1.28568 -2.95834 -1.54620 1.53906 0.56425 -2.63368 2.76143 -0.43649 1.43056 -1.63278 -0.60598 2.61387 -2.80272 0.41712 2.81674 -1.38209 0.90841 0.75675 2.84110 -1.15158 -1.28034 0.80402 3.09452 -3.13614 -1.03198 1.23076 1.03009 3.13425 -0.88620 -1.02054 1.08362 -2.93683 1.15116 -3.02639 -0.94630 -0.91005 1.19559 -3.00751 3.08489 -1.09266 0.98743 1.15096 -3.03489 -0.96997 -0.93260 1.16473 -3.05354 3.09578 -1.09007 0.97485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000040 0.009458 0.002436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.207645e-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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 13 13 14 14 15 15 15 16 16 16 13 14 11 12 17 11 17 24 12 17 25 9 10 11 12 13 18 19 14 20 21 15 22 16 23 26 27 28 29 30 31 2.0699 2.0592 1.2576 1.2567 1.2533 1.4085 1.408 1.0258 1.4068 1.4077 1.0259 1.6045 1.5625 1.5391 1.5446 1.5447 1.1049 1.1069 1.5429 1.1037 1.1041 1.5288 1.101 1.5308 1.1008 1.1043 1.1047 1.1023 1.1024 1.1097 1.1024 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 11 17 12 12 17 9 9 9 10 10 11 8 8 8 13 13 18 8 8 8 14 14 20 3 3 6 4 4 7 1 1 1 9 9 15 2 2 2 10 10 16 13 13 13 26 26 27 14 14 14 29 29 30 5 5 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 24 24 17 25 25 10 11 12 11 12 12 13 18 19 18 19 19 14 20 21 20 21 21 6 8 8 7 8 8 9 15 22 15 22 22 10 16 23 16 23 23 26 27 28 27 28 28 29 30 31 30 31 31 6 7 7 127.3805 116.8714 115.487 127.2372 117.0003 115.6904 109.4519 109.3214 102.1584 111.093 111.1591 113.2492 117.2436 104.6601 109.5824 108.2618 109.0903 107.5349 115.6041 108.203 107.5492 107.9655 108.9771 108.344 119.804 123.7859 116.3322 120.3457 122.8526 116.6399 105.0209 107.4869 101.6525 117.526 111.6523 111.8989 105.9653 108.1811 101.8619 116.7792 110.8928 111.8561 111.1954 109.9385 110.558 108.8887 108.1735 108.0024 111.6848 110.1426 110.6474 108.1373 108.9286 107.1589 122.9501 122.9767 114.0456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 24 24 11 11 24 24 17 17 25 25 12 12 25 25 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 10 10 12 12 9 9 10 10 11 11 8 8 8 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 1 1 1 9 9 9 22 22 22 2 2 2 10 10 10 23 23 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 11 11 17 17 17 17 12 12 12 12 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 8 3 8 5 7 5 7 4 8 4 8 5 6 5 6 13 18 19 13 18 19 13 18 19 14 20 21 14 20 21 14 20 21 3 6 3 6 3 6 4 7 4 7 4 7 1 15 22 1 15 22 1 15 22 2 16 23 2 16 23 2 16 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -169.2457 13.8407 4.5813 -172.3323 178.6351 0.4971 4.7349 -173.4031 173.2269 -11.2648 -3.5327 171.9757 179.9787 -1.8838 -3.2252 174.9123 -50.0532 69.8816 -175.056 71.8358 -168.2294 -53.167 -167.9372 -48.0024 67.0601 -159.478 -38.3044 78.5335 79.7033 -159.1231 -42.2852 -47.379 73.7946 -169.3675 -88.5963 88.1812 32.2992 -150.9232 158.2287 -24.9937 81.8545 -93.5311 -34.804 149.8104 -160.6983 23.9162 161.4072 -79.2078 52.0458 43.3947 162.7797 -65.9666 -73.3447 46.0404 177.294 -179.6477 -59.1228 70.594 59.0509 179.5757 -50.7075 -58.425 62.0999 -168.1833 65.8803 -173.454 -54.2991 -52.193 68.4727 -172.3724 176.6658 -62.6684 56.4864 65.8915 -173.9312 -55.6352 -53.4514 66.7259 -174.9781 177.2893 -62.5333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.9265999999999 AuxInfo=1/0/N:15,16,9,10,13,14,11,12,17,8,1,2,6,7,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,15.1,16.1,17.1/rA:31BrBrO1O1O1NNCCCC3C3CCCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s6s8;s4s7s8;s1s9;s2s10;s13;s14;s5s6s7;s9;s9;s10;s10;s13;s14;s6;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.788890 0.000000 5.200966 5.136616 0.000000 5.558323 4.125675 4.695811 0.000000 7.301990 7.626735 4.588847 4.588653 0.000000 5.831585 6.113661 2.294119 4.034482 2.299087 0.000000 5.994492 5.718150 4.034621 2.294000 2.298958 2.345686 0.000000 4.249546 4.247462 2.424952 2.424902 4.115660 2.453411 2.453597 0.000000 2.870996 5.277903 3.176622 3.176311 4.663660 3.197197 3.197506 1.539205 0.000000 4.484597 2.871466 2.814946 2.814881 5.495305 3.711663 3.711679 1.535606 2.507806 0.000000 4.994821 5.042232 1.230841 3.681136 3.596080 1.386829 2.817094 1.525444 2.463993 2.500205 0.000000 5.200861 4.506818 3.681169 1.230708 3.596034 2.817009 1.386926 1.525482 2.463987 2.500105 2.563152 0.000000 1.961194 5.462246 3.267607 4.428218 5.930432 4.136691 4.645166 2.551081 1.523475 2.834204 3.120662 3.822961 0.000000 5.998229 1.961215 3.432097 2.975060 5.732462 4.163287 3.983543 2.551023 3.875737 1.524812 3.165617 2.902008 4.346585 0.000000 2.827190 6.377807 2.847127 5.515053 5.924957 3.973005 5.189683 3.266081 2.512049 3.714278 3.090698 4.661670 1.522223 5.081789 0.000000 6.819791 2.827017 3.008996 4.221895 5.815343 4.076726 4.582368 3.269126 4.668728 2.515044 3.151132 3.836057 4.977641 1.522208 5.291891 0.000000 6.322384 6.485267 3.588780 3.588663 1.232157 1.389728 1.389717 2.889185 3.567751 4.266145 2.484012 2.484014 4.843002 4.584002 4.968029 4.772494 0.000000 2.822244 5.309312 4.194436 2.828759 5.137088 4.027863 3.381699 2.150518 1.100032 2.868204 3.400819 2.516226 2.144841 4.157339 3.421277 5.223232 4.088351 0.000000 3.212787 6.273579 3.441273 3.712508 4.091820 2.917475 3.079684 2.193870 1.098641 3.470376 2.636088 2.830112 2.174594 4.724195 2.648639 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5.037023 0.000000 5.486167 4.781567 4.810787 0.000000 7.348592 7.953899 4.640935 4.648957 0.000000 5.956718 6.245875 2.307871 4.087020 2.339390 0.000000 5.981863 6.132005 4.085177 2.311842 2.339430 2.362030 0.000000 4.400597 4.386160 2.470378 2.464003 4.222276 2.505189 2.512679 0.000000 2.885755 5.416977 3.313061 3.111480 4.818815 3.320641 3.255963 1.604523 0.000000 4.787666 2.892886 2.913051 2.915119 5.613782 3.790520 3.791654 1.562547 2.585707 0.000000 5.188771 5.074837 1.257552 3.736728 3.658447 1.408549 2.841587 1.539072 2.564639 2.557585 0.000000 5.197261 4.935391 3.738094 1.256701 3.655816 2.837773 1.406766 1.544647 2.450390 2.563181 2.575167 0.000000 2.069868 5.617946 3.478788 4.485905 6.062137 4.263083 4.732865 2.688790 1.544657 3.078724 3.272467 3.895560 0.000000 6.292313 2.059240 3.641056 3.112492 5.905366 4.330931 4.106246 2.627882 3.975626 1.542893 3.321117 3.010516 4.618826 0.000000 2.919454 6.470947 3.180194 5.644486 6.144303 4.209735 5.357823 3.473192 2.627889 4.001737 3.360413 4.807419 1.528776 5.454803 0.000000 7.308936 2.924208 3.336009 4.003237 5.525031 3.979319 4.241942 3.214392 4.768699 2.617665 3.208853 3.577536 5.430537 1.530803 5.925675 0.000000 6.376748 6.783472 3.630993 3.635713 1.253300 1.407978 1.407694 2.972648 3.694092 4.365892 2.524766 2.521351 4.964050 4.744120 5.180044 4.508509 0.000000 2.817987 5.417404 4.288268 2.676048 5.341074 4.156325 3.463134 2.166231 1.104868 2.830470 3.466964 2.478812 2.162471 4.101252 3.521749 5.144449 4.245646 0.000000 3.140210 6.420998 3.607804 3.542441 4.212354 3.044560 3.047443 2.233889 1.106903 3.542510 2.748624 2.726535 2.174764 4.820572 2.791452 5.413454 3.256048 1.784070 0.000000 4.326160 2.980793 3.881469 2.859841 6.300553 4.641805 4.269443 2.176491 2.619227 1.103681 3.468731 2.899469 3.005024 2.156179 4.235569 3.529847 5.057062 2.464010 3.687157 0.000000 4.783121 2.989598 2.488695 3.991469 6.118692 4.021710 4.579751 2.168146 2.944100 1.104062 2.633014 3.490148 2.913640 2.169646 3.533071 2.887724 4.890210 3.425480 3.883133 1.789990 0.000000 2.533180 4.839769 3.662435 4.612686 6.774959 4.842138 5.249629 2.915107 2.202960 2.703121 3.638109 4.196286 1.100958 4.201764 2.191978 5.153707 5.600319 2.559319 3.103087 2.466841 2.372712 0.000000 6.585317 2.526695 4.489928 2.509701 5.910208 4.715177 3.907576 2.982638 4.247437 2.191739 3.917923 2.804277 5.125067 1.100818 6.132347 2.193132 4.807855 4.129070 5.036202 2.443780 3.084548 4.779802 0.000000 6.593558 6.930257 2.504735 5.105264 2.535506 1.025820 3.278095 3.430651 4.150973 4.605832 2.083865 3.860121 4.884449 5.098449 4.522718 4.525840 2.068264 5.069010 3.790709 5.516077 4.661080 5.487391 5.575225 0.000000 6.616643 6.759607 5.103423 2.513952 2.538370 3.280542 1.025878 3.438142 4.049569 4.609278 3.864953 2.083698 5.574990 4.773597 6.278427 4.937136 2.070291 4.050833 3.779684 4.964459 5.484823 6.095752 4.366880 4.107373 0.000000 3.130327 7.353208 3.587328 5.885370 5.726145 4.069567 5.253429 3.837719 2.861307 4.703549 3.578897 4.965009 2.185760 6.125566 1.104348 6.503873 4.922507 3.770040 2.576617 4.971151 4.390215 3.110160 6.716424 4.286510 6.115948 0.000000 3.929060 6.030930 2.266963 5.665568 5.875803 3.724848 5.227152 3.272382 2.961725 3.702609 2.780407 4.720990 2.170088 5.000011 1.104681 5.234874 4.900049 3.972153 3.202107 4.195132 3.070168 2.551891 5.803912 3.917913 6.216596 1.797158 0.000000 3.004210 6.950449 4.027484 6.575676 7.229049 5.278618 6.442374 4.457102 3.558068 4.749960 4.383722 5.822569 2.176208 6.205317 1.102346 6.728030 6.280142 4.308611 3.783438 4.865089 4.140406 2.521330 6.929909 5.525566 7.354150 1.787214 1.785551 0.000000 7.328346 3.146377 2.853825 4.827522 5.888234 4.052594 4.861535 3.501438 4.950682 2.863647 3.152635 4.236149 5.342004 2.192237 5.594847 1.102446 4.881654 5.497047 5.593593 3.858779 2.699140 5.024382 3.114034 4.415541 5.671777 6.233552 4.765578 6.306725 0.000000 7.315310 3.936670 3.145008 3.691923 4.481648 3.164795 3.408173 2.964887 4.566466 2.941238 2.744048 3.066803 5.447733 2.178267 5.872812 1.109734 3.545986 5.004103 5.008622 3.904636 3.353954 5.393641 2.557851 3.711117 4.084476 6.273703 5.201509 6.790107 1.791254 0.000000 8.316459 3.029441 4.385061 4.610110 6.211895 4.912325 4.977862 4.239203 5.795131 3.553734 4.274353 4.379747 6.484002 2.179172 7.016500 1.102408 5.300182 6.075357 6.444902 4.328469 3.853181 6.145971 2.519501 5.410173 5.530409 7.606260 6.315058 7.794829 1.794208 1.780074 0.000000 0.2706510 0.1807543 0.1287750 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 8256 NPrTT= 40839 LenC2= 7863 LenP2D= 26235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 1.78D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -750.048941218778 -749.668450462091 0.380490756687 -750.351204499526 -0.682754037435 -750.501422165349 -0.150217665823 -750.513624311318 -0.012202145969 -750.517520010392 -0.003895699073 -750.517650145144 -0.000130134753 -750.517694518150 -0.000044373005 -750.517698957963 -0.000004439813 -750.517699701658 -0.000000743695 -750.517699758710 -0.000000057052 -750.517699761997 -0.000000003287 -750.517699762399 -0.000000000401 -750.517699762534 -0.000000000135 -750.517699762555 -0.000000000021 -750.517699763 15 7.304651175646e+02 -4.275237473088e+03 1.526898636156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216262. IVT= 141012 IEndB= 141012 NGot= 402653184 MDV= 200497123 LenX= 200497123 LenY= 200456682 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.37140122e-01 -4.78593951e-01 -7.16308379e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012065681 -0.019769394 0.024330577 0.021167019 0.015079563 0.007941166 0.010507290 -0.000052211 -0.033665790 0.006080557 0.017251917 0.030717189 -0.032630340 -0.009921761 -0.001416682 0.000361116 -0.003368914 -0.008916146 -0.001798176 0.002889093 0.007746592 0.004644975 0.011474814 -0.013294429 0.007847837 -0.004517268 0.022359613 0.007010380 0.012302493 0.016314412 -0.006531219 0.004280404 0.025566989 0.001771508 -0.016682094 -0.021154829 -0.007254104 -0.008671357 -0.018221877 -0.012019493 -0.003088817 -0.018650156 0.012681159 -0.009533840 -0.014953282 -0.002149016 0.014236783 -0.007525373 0.009211108 0.002872462 0.000397539 0.001466634 0.004776271 0.004344513 -0.001278611 -0.005075678 -0.003624758 -0.000335197 -0.001519390 0.004665768 -0.002504733 -0.003074429 -0.004126703 -0.002933239 0.007723303 0.000719621 -0.002365765 -0.002378847 0.007024622 -0.005758815 -0.003094244 -0.005770282 -0.007082296 0.000453464 0.005032334 -0.005151555 -0.001118515 0.000977524 -0.004713213 0.006213819 -0.004719733 0.003622536 -0.003682742 0.001797992 0.002628156 -0.003647914 -0.001979246 -0.005429976 -0.005904899 -0.002369786 -0.001130210 0.005547926 0.000452624 0.033665790 0.010887255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -750.547769487259 -750.547874691895 -0.000105204636 -750.547873544234 0.000001147661 -750.547875371126 -0.000001826892 -750.547875459390 -0.000000088264 -750.547875514975 -0.000000055586 -750.547875516552 -0.000000001577 -750.547875516863 -0.000000000311 -750.547875516888 -0.000000000025 -750.547875516922 -0.000000000033 -750.547875517 10 7.293393858701e+02 -4.214459251164e+03 1.497186006683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216262. IVT= 141012 IEndB= 141012 NGot= 402653184 MDV= 200497123 LenX= 200497123 LenY= 200456682 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797976 -18.797770 -18.797038 -14.095158 -14.094809 -10.093331 -10.065216 -10.065205 -9.990951 -9.985242 -9.975390 -9.955654 -9.937125 -9.913548 -9.909692 -1.036263 -1.010775 -1.008196 -0.922074 -0.884799 -0.808134 -0.775746 -0.754960 -0.697741 -0.689386 -0.666857 -0.654427 -0.642668 -0.635643 -0.573424 -0.563803 -0.544542 -0.528277 -0.490449 -0.479321 -0.455145 -0.440100 -0.434189 -0.428662 -0.422310 -0.412299 -0.406205 -0.402505 -0.398626 -0.393630 -0.381961 -0.376053 -0.363142 -0.346691 -0.338701 -0.336039 -0.330378 -0.318253 -0.309009 -0.291717 -0.287610 -0.285751 -0.273534 -0.251698 -0.251262 -0.248522 -0.246211 -0.244180 -0.122904 -0.089961 -0.071688 -0.064202 -0.030099 0.015344 0.024046 0.027307 0.041096 0.041501 0.047743 0.050032 0.056845 0.067362 0.081790 0.084354 0.091285 0.098116 0.103078 0.109814 0.113565 0.122952 0.129162 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4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21500 0.76701 1.30232 1.19125 1.15437 0.51638 0.41081 0.38064 0.03061 0.02671 0.02909 1.21423 0.76792 1.05303 1.24355 1.35375 0.29158 0.46214 0.55025 0.02558 0.03061 0.03441 1.13253 0.85911 0.97354 0.87672 1.23156 1.03386 1.10877 0.38574 0.36792 0.25356 1.13254 0.85911 0.97708 0.86314 1.29588 1.01320 1.06172 0.42625 0.31479 0.25175 1.13255 0.85914 0.97971 0.85023 1.03441 1.06133 1.27606 0.22014 0.36686 0.42710 1.15918 0.83103 0.83041 0.73162 0.98406 1.13347 1.00714 0.06183 0.43807 0.20859 1.15918 0.83103 0.83122 0.72520 0.99521 1.11800 1.01199 0.10715 0.38691 0.20800 1.17435 0.81384 0.72440 0.57426 0.87650 0.87093 0.84387 0.02507 0.05308 -0.05225 1.17436 0.81401 0.72638 0.66381 0.88086 0.84734 0.90981 0.09002 0.10657 0.19623 1.17428 0.81413 0.72237 0.67875 0.87012 0.83435 0.96359 0.15496 0.00648 0.17729 1.17456 0.81391 0.79009 0.27170 0.82884 0.73458 0.90772 0.05689 0.14736 0.08860 1.17456 0.81390 0.78912 0.28425 0.85181 0.76088 0.85999 0.10012 0.11691 0.10474 1.17457 0.81401 0.72847 0.76045 0.88810 0.83107 0.79132 0.18125 0.18229 0.11040 1.17455 0.81401 0.72416 0.78494 0.74017 0.83308 0.94466 0.14567 0.11807 0.22653 1.17421 0.81432 0.72461 0.69860 0.93843 0.91487 0.86979 0.21311 0.18488 0.12328 1.17423 0.81432 0.72608 0.69532 0.88745 0.93684 0.89147 0.15844 0.21155 0.15397 1.17446 0.81444 0.79592 0.12984 0.87011 0.79309 0.84126 0.06800 0.15068 0.20819 0.50695 0.20227 0.51061 0.24129 0.50984 0.23402 0.50660 0.22447 0.51476 0.16740 0.51110 0.15922 0.47893 0.15000 0.47845 0.14823 0.50786 0.26214 0.50412 0.22031 0.50797 0.24205 0.50661 0.23283 0.51084 0.27732 0.50796 0.23922 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Br O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.024193 -0.027048 -0.223312 -0.195452 -0.207534 -0.385411 -0.373899 0.095960 -0.409375 -0.396317 0.185758 0.143733 -0.461935 -0.505825 -0.656114 -0.649677 0.154014 0.290773 0.248102 0.256142 0.268930 0.317832 0.329683 0.371065 0.373312 0.230001 0.275578 0.249981 0.260556 0.211841 0.252830 0.00000 -9.04117997e-01 -3.21450604e-01 -5.45522278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2980 -0.8170 -1.3866 2.8056 -135.1559 -130.3051 -126.9924 -6.1140 -3.2518 2.0702 -4.3381 0.5127 3.8254 -6.1140 -3.2518 2.0702 -137.0811 -14.3933 -9.6428 -98.1124 12.2683 -0.6512 -83.0209 -11.4672 -23.1651 10.0986 -3404.3102 -3740.0324 -1188.0369 -58.1162 -215.9206 -22.6483 272.8011 -103.1469 227.7763 -1202.4988 -647.1416 -792.3064 123.5633 -59.2170 15.0074 0 -750.5478755 3.913E-9 5.819E-5 -3.2252976,0.3811942,2.8441034,-4.5456008,-2.4176407,1.5391121 C01 [X(C10H14Br2N2O3)] -0.904118 -0.3214506 -0.5455223 @ 0.000024651 -0.000007371 0.000079440 0.000102668 0.000080328 0.000007062 -0.000035431 0.000056824 0.000005307 0.000036804 0.000108155 -0.000012974 -0.000015606 -0.000071214 0.000014944 -0.000024433 -0.000004017 0.000005557 0.000016901 0.000015959 -0.000035996 0.000188938 0.000056045 0.000035434 -0.000087407 0.000101149 -0.000001066 -0.000110812 -0.000093213 0.000046304 0.000019962 -0.000077616 -0.000043503 -0.000055639 -0.000155648 0.000083582 -0.000036024 -0.000036857 0.000069460 0.000072241 0.000127918 -0.000019672 0.000079658 -0.000019201 -0.000160174 -0.000094905 0.000013277 0.000016524 -0.000002059 0.000153621 -0.000086706 0.000059982 -0.000053382 0.000016130 0.000058060 -0.000015787 -0.000001907 -0.000016660 -0.000026395 -0.000000083 0.000000540 -0.000033833 0.000010141 -0.000060018 0.000037081 0.000030964 -0.000065557 -0.000056968 -0.000022241 0.000008471 -0.000013926 0.000000322 0.000003154 -0.000006555 -0.000002406 0.000000654 0.000039575 -0.000018612 -0.000043666 -0.000025069 -0.000026835 -0.000031906 -0.000012923 0.000005193 0.000037112 -0.000014128 0.000008088 -0.000038073 -0.000021207 0.000007513 0.000008397 -0.000044623 -0.000009786 355.9265999999999 AuxInfo=1/0/N:15,16,9,10,13,14,11,12,17,8,1,2,6,7,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,15.1,16.1,17.1/rA:31BrBrO1O1O1NNCCCC3C3CCCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s6s8;s4s7s8;s1s9;s2s10;s13;s14;s5s6s7;s9;s9;s10;s10;s13;s14;s6;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000029211 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H14Br2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.9265999999999 0 1 AuxInfo=1/0/N:15,16,9,10,13,14,11,12,17,8,1,2,6,7,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,15.1,16.1,17.1/rA:31BrBrO1O1O1NNCCCC3C3CCCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s6s8;s4s7s8;s1s9;s2s10;s13;s14;s5s6s7;s9;s9;s10;s10;s13;s14;s6;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9746.inp" -scrdir="/scratch/" chk=000029211-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 000029211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 79 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000256 0.000085 0.081818 0.030715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.517755e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1237.3859559881 200 454 200 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.9265999999999 AuxInfo=1/0/N:15,16,9,10,13,14,11,12,17,8,1,2,6,7,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,15.1,16.1,17.1/rA:31BrBrO1O1O1NNCCCC3C3CCCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s6s8;s4s7s8;s1s9;s2s10;s13;s14;s5s6s7;s9;s9;s10;s10;s13;s14;s6;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.106118 0.000000 5.518024 5.037023 0.000000 5.486168 4.781567 4.810787 0.000000 7.348593 7.953899 4.640935 4.648957 0.000000 5.956719 6.245876 2.307871 4.087021 2.339390 0.000000 5.981863 6.132005 4.085176 2.311843 2.339429 2.362030 0.000000 4.400598 4.386160 2.470378 2.464004 4.222276 2.505189 2.512678 0.000000 2.885756 5.416977 3.313061 3.111480 4.818815 3.320641 3.255963 1.604523 0.000000 4.787666 2.892886 2.913052 2.915120 5.613782 3.790521 3.791655 1.562548 2.585707 0.000000 5.188771 5.074837 1.257551 3.736728 3.658448 1.408550 2.841587 1.539072 2.564639 2.557585 0.000000 5.197260 4.935391 3.738094 1.256701 3.655817 2.837773 1.406766 1.544647 2.450390 2.563181 2.575168 0.000000 2.069868 5.617945 3.478788 4.485906 6.062138 4.263083 4.732865 2.688790 1.544657 3.078724 3.272467 3.895560 0.000000 6.292313 2.059240 3.641056 3.112491 5.905366 4.330930 4.106245 2.627882 3.975626 1.542893 3.321116 3.010516 4.618826 0.000000 2.919454 6.470947 3.180194 5.644487 6.144304 4.209735 5.357823 3.473192 2.627889 4.001737 3.360412 4.807419 1.528776 5.454803 0.000000 7.308936 2.924208 3.336009 4.003237 5.525031 3.979319 4.241942 3.214392 4.768699 2.617665 3.208853 3.577537 5.430537 1.530803 5.925675 0.000000 6.376748 6.783472 3.630992 3.635714 1.253300 1.407977 1.407694 2.972647 3.694092 4.365892 2.524766 2.521352 4.964050 4.744119 5.180044 4.508509 0.000000 2.817988 5.417404 4.288268 2.676048 5.341074 4.156325 3.463133 2.166231 1.104868 2.830470 3.466964 2.478811 2.162472 4.101251 3.521750 5.144449 4.245645 0.000000 3.140210 6.420998 3.607804 3.542442 4.212354 3.044560 3.047443 2.233889 1.106904 3.542511 2.748625 2.726535 2.174765 4.820572 2.791453 5.413455 3.256048 1.784070 0.000000 4.326160 2.980792 3.881469 2.859841 6.300554 4.641806 4.269444 2.176492 2.619228 1.103681 3.468731 2.899469 3.005024 2.156179 4.235570 3.529847 5.057062 2.464010 3.687158 0.000000 4.783121 2.989598 2.488695 3.991470 6.118692 4.021711 4.579751 2.168147 2.944100 1.104062 2.633014 3.490149 2.913640 2.169647 3.533071 2.887724 4.890210 3.425480 3.883134 1.789990 0.000000 2.533180 4.839769 3.662434 4.612687 6.774960 4.842139 5.249629 2.915107 2.202960 2.703122 3.638109 4.196286 1.100958 4.201764 2.191978 5.153707 5.600318 2.559319 3.103088 2.466842 2.372711 0.000000 6.585317 2.526695 4.489928 2.509701 5.910208 4.715177 3.907576 2.982638 4.247436 2.191739 3.917923 2.804277 5.125066 1.100818 6.132347 2.193133 4.807855 4.129069 5.036202 2.443779 3.084549 4.779802 0.000000 6.593558 6.930257 2.504735 5.105265 2.535507 1.025820 3.278095 3.430650 4.150972 4.605832 2.083865 3.860121 4.884449 5.098448 4.522718 4.525839 2.068263 5.069010 3.790709 5.516078 4.661081 5.487391 5.575225 0.000000 6.616643 6.759607 5.103422 2.513952 2.538370 3.280542 1.025878 3.438142 4.049569 4.609279 3.864954 2.083698 5.574990 4.773596 6.278427 4.937136 2.070292 4.050832 3.779684 4.964460 5.484824 6.095752 4.366881 4.107372 0.000000 3.130328 7.353208 3.587328 5.885371 5.726145 4.069568 5.253429 3.837719 2.861307 4.703549 3.578897 4.965009 2.185760 6.125565 1.104348 6.503873 4.922507 3.770040 2.576617 4.971152 4.390215 3.110160 6.716424 4.286510 6.115948 0.000000 3.929059 6.030930 2.266964 5.665569 5.875804 3.724848 5.227151 3.272382 2.961725 3.702610 2.780407 4.720989 2.170088 5.000011 1.104681 5.234874 4.900049 3.972153 3.202107 4.195132 3.070167 2.551890 5.803912 3.917913 6.216595 1.797158 0.000000 3.004210 6.950448 4.027483 6.575676 7.229050 5.278619 6.442374 4.457103 3.558068 4.749960 4.383721 5.822568 2.176208 6.205316 1.102346 6.728030 6.280142 4.308611 3.783438 4.865089 4.140405 2.521329 6.929909 5.525566 7.354150 1.787215 1.785550 0.000000 7.328346 3.146377 2.853825 4.827521 5.888234 4.052594 4.861535 3.501438 4.950682 2.863647 3.152635 4.236149 5.342004 2.192237 5.594847 1.102445 4.881654 5.497047 5.593593 3.858779 2.699140 5.024382 3.114034 4.415541 5.671777 6.233552 4.765579 6.306725 0.000000 7.315311 3.936671 3.145007 3.691923 4.481648 3.164795 3.408173 2.964887 4.566466 2.941238 2.744048 3.066804 5.447733 2.178267 5.872811 1.109734 3.545986 5.004103 5.008622 3.904637 3.353955 5.393641 2.557852 3.711116 4.084476 6.273703 5.201509 6.790107 1.791253 0.000000 8.316460 3.029441 4.385061 4.610111 6.211895 4.912325 4.977863 4.239203 5.795131 3.553734 4.274353 4.379748 6.484003 2.179172 7.016500 1.102408 5.300182 6.075357 6.444903 4.328469 3.853182 6.145971 2.519502 5.410173 5.530409 7.606260 6.315059 7.794829 1.794207 1.780074 0.000000 C10H14Br2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.9265999999999 AuxInfo=1/0/N:15,16,9,10,13,14,11,12,17,8,1,2,6,7,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,15.1,16.1,17.1/rA:31BrBrO1O1O1NNCCCC3C3CCCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s6s8;s4s7s8;s1s9;s2s10;s13;s14;s5s6s7;s9;s9;s10;s10;s13;s14;s6;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2706509 0.1807543 0.1287750 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= 8256 NPrTT= 40839 LenC2= 7863 LenP2D= 26235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 1.78D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -750.089815701835 -749.588578364405 0.501237337430 -750.219040877761 -0.630462513356 -750.536312724286 -0.317271846525 -750.543482829730 -0.007170105444 -750.547587371854 -0.004104542124 -750.547757666536 -0.000170294681 -750.547866561024 -0.000108894489 -750.547884617560 -0.000018056536 -750.547886863571 -0.000002246011 -750.547886974216 -0.000000110645 -750.547886986752 -0.000000012535 -750.547886990991 -0.000000004239 -750.547886991532 -0.000000000541 -750.547886991534 -0.000000000001 -750.547886992 15 7.293393482557e+02 -4.214458976669e+03 1.497185785434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216590. IVT= 141340 IEndB= 141340 NGot= 402653184 MDV= 200496795 LenX= 200496795 LenY= 200456354 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652670 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084642. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 95 vectors produced by pass 0 Test12= 8.99D-15 1.04D-09 XBig12= 3.22D+02 8.92D+00. AX will form 95 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.99D-15 1.04D-09 XBig12= 1.18D+02 2.41D+00. 93 vectors produced by pass 2 Test12= 8.99D-15 1.04D-09 XBig12= 4.73D-01 8.89D-02. 93 vectors produced by pass 3 Test12= 8.99D-15 1.04D-09 XBig12= 3.17D-04 2.23D-03. 65 vectors produced by pass 4 Test12= 8.99D-15 1.04D-09 XBig12= 6.54D-08 2.84D-05. 8 vectors produced by pass 5 Test12= 8.99D-15 1.04D-09 XBig12= 5.66D-12 2.70D-07. 2 vectors produced by pass 6 Test12= 8.99D-15 1.04D-09 XBig12= 1.20D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 449 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.249 4.283 194.120 -5.316 3.161 135.884 243.511 26.289 358.562 -17.255 7.282 271.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2317.700S Wed May 3 10:01:52 2017 -18.79799 -18.79777 -18.79703 -14.09516 -14.09481 -10.09333 -10.06523 -10.06521 -9.99095 -9.98524 -9.97539 -9.95565 -9.93713 -9.91355 -9.90970 -1.03626 -1.01078 -1.00820 -0.92207 -0.88480 -0.80813 -0.77575 -0.75496 -0.69774 -0.68939 -0.66686 -0.65443 -0.64267 -0.63564 -0.57343 -0.56380 -0.54454 -0.52828 -0.49045 -0.47933 -0.45514 -0.44010 -0.43419 -0.42866 -0.42231 -0.41230 -0.40621 -0.40251 -0.39863 -0.39363 -0.38196 -0.37605 -0.36314 -0.34670 -0.33870 -0.33604 -0.33038 -0.31826 -0.30901 -0.29172 -0.28761 -0.28575 -0.27354 -0.25170 -0.25127 -0.24853 -0.24621 -0.24418 -0.12291 -0.08996 -0.07169 -0.06420 -0.03010 0.01534 0.02405 0.02730 0.04108 0.04149 0.04774 0.05003 0.05685 0.06734 0.08180 0.08435 0.09128 0.09810 0.10306 0.10980 0.11356 0.12295 0.12914 0.13005 0.13880 0.14505 0.15008 0.15567 0.16225 0.16762 0.17466 0.18573 0.18866 0.19463 0.20599 0.21245 0.22941 0.23485 0.24765 0.26005 0.26765 0.27330 0.27527 0.28520 0.29435 0.29718 0.30572 0.31018 0.32345 0.33605 0.35258 0.35698 0.37003 0.37860 0.38148 0.38921 0.40060 0.41189 0.41828 0.42441 0.43458 0.44008 0.45143 0.45398 0.45887 0.46222 0.46607 0.47556 0.48064 0.49210 0.49844 0.51348 0.52150 0.54212 0.54856 0.56343 0.62014 0.62239 0.64232 0.66918 0.70130 0.70985 0.72847 0.74510 0.76933 0.78660 0.79159 0.81309 0.82066 0.83761 0.84778 0.86876 0.87085 0.90052 0.91557 0.92800 0.94500 0.98547 0.98843 1.02797 1.03977 1.06053 1.08614 1.10071 1.12572 1.13064 1.14595 1.16775 1.18203 1.18649 1.21547 1.26892 1.27735 1.29482 1.37938 1.40635 1.48085 1.60145 1.70917 1.77063 6.67085 7.00455 22.29507 22.38552 22.44861 22.48777 22.50266 22.58946 22.61917 22.63124 22.64186 22.65220 31.42092 31.44654 41.48403 41.52342 41.55249 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Br O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.024187 -0.027047 -0.223154 -0.195427 -0.207491 -0.385209 -0.373864 0.095929 -0.409334 -0.396504 0.185425 0.143787 -0.461944 -0.505704 -0.656089 -0.649710 0.153928 0.290779 0.248104 0.256139 0.268932 0.317796 0.329664 0.371050 0.373314 0.229991 0.275598 0.249976 0.260564 0.211857 0.252830 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 Br Br O O O N N C C C C C C C C C C -0.024187 -0.027047 -0.223154 -0.195427 -0.207491 -0.014159 -0.000550 0.095929 0.129549 0.128567 0.185425 0.143787 -0.144148 -0.176039 0.099476 0.075541 0.153928 0.00000 1.48156388e-01 9.98350292e-01 4.46344232e-01 1.64248993e+02 4.28332994e+00 1.94119974e+02 -5.31566313e+00 3.16057731e+00 1.35884192e+02 -9.9498 -9.1173 -0.0004 0.0004 0.0005 6.0113 9.6191 32.1204 43.1965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.2967 32.0787 43.1563 44.6603 81.1361 103.4437 133.9274 141.3063 149.8061 157.2409 165.5868 204.9671 244.0160 252.6573 263.1720 289.1909 299.1779 314.7687 336.8138 359.1944 394.7293 403.5121 439.1929 463.6447 483.5747 567.8839 597.3711 607.2843 630.8513 654.2588 683.1762 713.2515 750.8922 757.6323 787.8533 820.8635 852.2236 888.8274 904.7349 945.5250 982.7731 991.2416 1004.7666 1015.8272 1059.0172 1099.9954 1126.0522 1139.7959 1151.5403 1187.7210 1191.0655 1212.5658 1261.7019 1280.1545 1300.6078 1332.3482 1341.6722 1351.9952 1356.0978 1364.6348 1377.8769 1379.9603 1398.0804 1400.8343 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