Gaussian 09 GINC-KIMIK2027 CBGUSER 000233797 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 298.1141999999998 0 1 AuxInfo=1/0/N:13,14,11,12,17,15,10,16,6,7,9,8,5,1,4,3,2/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/rA:27BrSONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s5;s4;s2s7;s3s6;s6;s7;s8;s11;s12s13;s9;s1s10;s15s16;s5;s4;s10;s11;s12;s13;s15;s14;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15732.inp" -scrdir="/scratch/" chk=000233797.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 000233797 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 79 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 16 5 8 9 27 5 7 19 6 18 9 10 8 11 12 15 16 20 13 21 14 22 14 23 25 17 24 17 26 1.9057 1.8577 1.7507 1.3685 1.001 1.486 1.4275 1.024 1.4937 1.1268 1.4102 1.405 1.4148 1.399 1.3837 1.4087 1.3931 1.0953 1.4014 1.0861 1.4046 1.0893 1.3981 1.0906 1.088 1.3892 1.0897 1.4042 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 5 5 7 2 2 2 4 4 6 5 5 9 4 4 8 2 2 7 3 3 6 6 6 16 7 7 13 8 8 14 11 11 14 12 12 13 9 9 17 1 1 10 15 15 16 2 3 4 4 4 5 5 5 5 5 5 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 8 27 7 19 19 4 6 18 6 18 18 9 10 10 8 11 11 7 12 12 6 15 15 16 20 20 13 21 21 14 22 22 14 23 23 13 25 25 17 24 24 10 17 17 16 26 26 93.2218 112.2316 112.8173 114.1693 115.1409 106.6484 109.2188 107.469 114.6463 107.1522 111.3726 120.6112 121.4302 117.9573 115.6201 124.2186 120.0561 111.2227 127.1179 121.6558 123.2573 114.5785 122.1632 119.8568 119.5516 120.5905 118.1703 121.1099 120.7123 118.1803 121.3091 120.5104 121.3562 119.0603 119.5834 120.5764 119.4924 119.9312 118.8784 119.3059 121.8156 119.3284 118.9797 121.6919 119.4495 120.0368 120.5137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 27 27 7 7 7 19 19 19 5 5 19 19 2 2 4 4 18 18 5 5 10 10 5 5 9 9 4 4 11 11 4 4 8 8 2 2 7 7 3 3 6 6 6 6 20 20 7 7 21 21 8 8 22 22 11 11 23 23 9 9 24 24 1 1 10 10 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 8 8 9 9 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 4 6 18 7 12 6 15 2 6 18 2 6 18 8 11 8 11 9 10 9 10 9 10 3 15 3 15 16 20 16 20 2 12 2 12 13 21 13 21 14 22 14 22 17 24 17 24 1 17 1 17 14 23 14 23 13 25 13 25 12 25 12 25 16 26 16 26 15 26 15 26 3.1726 -121.2432 117.8056 0.8248 -179.8688 0.8077 -179.5334 -6.4623 114.5497 -121.3095 -140.4104 -19.3984 104.7424 7.7073 -176.033 141.1889 -42.5514 -123.4318 56.1439 116.98 -63.4444 -4.8895 174.6862 -0.5803 179.7862 179.8296 0.1961 179.8599 -0.5181 -0.5535 179.0684 -5.0257 175.6242 178.5475 -0.8027 -175.3211 3.689 0.7822 179.7922 -178.86 0.9844 0.3803 -179.7753 -179.5814 0.5214 0.0816 -179.8156 -179.4324 0.6534 0.9496 -178.9646 -0.3849 179.602 -179.399 0.5879 0.0304 -179.9758 -179.8153 0.1785 -0.024 179.9823 179.9892 -0.0046 -0.0021 -179.9659 179.8924 -0.0713 179.7186 -0.3179 -0.367 179.5966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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 27 27 27 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= 7875 NPrTT= 39431 LenC2= 7199 LenP2D= 23697. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 5.20D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00484 0.00777 0.01321 0.01654 0.01818 0.01833 0.01994 0.02065 0.02072 0.02082 0.02089 0.02101 0.02111 0.02115 0.02137 0.02160 0.02170 0.02183 0.02193 0.02417 0.03158 0.05353 0.05994 0.09247 0.13336 0.15166 0.15889 0.15996 0.15998 0.16002 0.16011 0.16035 0.16235 0.16839 0.18202 0.19310 0.21192 0.22009 0.22414 0.22754 0.22932 0.23925 0.24219 0.24837 0.24956 0.26088 0.27606 0.30639 0.32302 0.33180 0.34231 0.34420 0.34553 0.34769 0.34900 0.34958 0.35101 0.35395 0.39611 0.41435 0.41692 0.42119 0.42912 0.44314 0.44815 0.45235 0.45684 0.46022 0.46221 0.47359 0.48714 0.49090 0.50617 0.58191 RFO step: Lambda=-6.98574138D-07. 1 2 3 0.00144382 0.00000275 0.00000000 0.00000369 0.00000195 0.00000195 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 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 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 3.71231 3.70781 3.48155 2.65454 1.87940 2.75838 2.65944 1.92793 2.84332 2.10179 2.69217 2.67324 2.69268 2.66842 2.64740 2.66614 2.65770 2.06660 2.67709 2.07065 2.68534 2.06856 2.66933 2.06999 2.06835 2.66527 2.06622 2.66778 2.06636 1.53645 1.95987 2.00896 2.06731 2.10616 1.80029 1.95382 1.80414 2.02620 1.94648 1.91759 2.06941 2.13588 2.07758 1.98722 2.20881 2.08657 1.94298 2.21568 2.12201 2.13409 2.04271 2.10630 2.08788 2.08121 2.11407 2.07747 2.10216 2.10355 2.07196 2.10899 2.10224 2.11234 2.08003 2.09080 2.09598 2.08766 2.09954 2.09424 2.07645 2.11240 2.07996 2.08300 2.12023 2.07855 2.09814 2.10636 -0.43162 -2.62247 1.59790 0.27416 -2.94336 0.39022 -2.76503 0.52812 2.67143 -1.39748 -3.07676 -0.93345 1.28083 -0.35922 2.81955 -3.02636 0.15241 -1.27640 1.89231 2.94623 -0.16825 0.71761 -2.39686 0.07318 -3.05427 -3.09461 0.06113 3.06410 -0.08538 -0.05025 3.08346 -0.02822 -3.09860 3.07904 0.00866 3.09526 -0.04641 -0.00724 3.13427 -3.06537 0.07601 -0.00682 3.13457 3.12598 -0.00088 -0.02904 3.12728 -3.13365 0.00805 0.01598 -3.12551 0.00437 3.13897 -3.13714 -0.00254 0.00376 -3.13531 -3.13763 0.00649 -0.00262 3.13643 -3.13717 0.00188 -0.01376 -3.13814 3.11279 -0.01158 -3.11705 0.00724 0.02444 -3.13445 0.00005 -0.00004 0.00015 0.00000 0.00010 0.00016 0.00018 0.00009 0.00010 -0.00007 -0.00008 0.00011 -0.00007 -0.00003 0.00002 0.00009 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00002 -0.00003 -0.00003 0.00015 -0.00003 -0.00008 0.00002 -0.00001 0.00012 -0.00017 0.00005 0.00002 -0.00005 0.00003 -0.00003 0.00003 0.00000 0.00015 -0.00007 -0.00008 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00006 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00008 -0.00002 0.00009 0.00003 -0.00007 0.00004 -0.00003 0.00001 0.00001 0.00005 0.00005 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00001 -0.00003 0.00003 -0.00004 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00007 -0.00020 0.00001 -0.00020 0.00002 -0.00005 -0.00001 0.00012 0.00005 0.00002 -0.00002 0.00003 -0.00002 -0.00002 -0.00003 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00018 0.00017 0.00016 -0.00040 -0.00028 -0.00006 -0.00025 0.00041 -0.00007 0.00002 0.00001 0.00013 -0.00002 -0.00011 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00016 -0.00022 0.00006 0.00009 -0.00019 0.00010 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00008 -0.00001 -0.00003 0.00002 0.00000 0.00040 0.00068 0.00055 -0.00033 -0.00017 -0.00112 -0.00104 -0.00038 -0.00079 -0.00083 -0.00159 -0.00200 -0.00204 0.00012 0.00013 0.00138 0.00140 0.00053 0.00058 0.00086 0.00091 0.00089 0.00094 0.00006 -0.00002 0.00000 -0.00007 0.00009 0.00014 0.00014 0.00019 0.00020 0.00004 0.00019 0.00003 -0.00005 0.00001 -0.00003 0.00002 -0.00019 -0.00018 -0.00001 0.00000 -0.00010 -0.00006 -0.00002 0.00002 -0.00008 -0.00012 -0.00013 -0.00017 0.00001 0.00000 -0.00004 -0.00005 -0.00001 -0.00003 -0.00002 -0.00005 0.00001 0.00003 0.00002 0.00004 0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00005 0.00017 -0.00059 0.00024 0.00011 0.00022 0.00049 0.00023 0.00014 0.00022 -0.00010 -0.00032 0.00016 -0.00022 0.00000 -0.00003 0.00013 0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00005 0.00000 0.00000 -0.00001 0.00002 -0.00005 -0.00001 0.00024 -0.00026 -0.00029 -0.00098 -0.00119 0.00006 0.00070 0.00019 -0.00036 -0.00015 -0.00032 0.00023 -0.00035 0.00014 0.00030 -0.00027 -0.00004 -0.00026 0.00009 0.00014 0.00019 -0.00003 -0.00018 -0.00010 -0.00004 0.00014 0.00000 0.00007 -0.00007 -0.00009 0.00002 0.00007 -0.00001 -0.00009 0.00010 -0.00001 -0.00008 0.00008 0.00017 -0.00006 -0.00010 -0.00005 -0.00001 0.00005 -0.00013 0.00002 0.00011 0.00004 0.00004 -0.00003 -0.00005 -0.00054 -0.00003 -0.00230 -0.00013 0.00058 -0.00032 -0.00573 -0.00503 -0.00592 0.00007 0.00013 0.00575 0.00580 0.00039 -0.00016 0.00004 -0.00052 0.00083 0.00028 -0.00182 0.00053 -0.00129 0.00106 0.00002 -0.00081 -0.00054 -0.00137 0.00010 0.00056 0.00004 0.00050 -0.00029 -0.00025 -0.00024 -0.00020 0.00024 0.00021 -0.00031 -0.00035 0.00151 0.00113 -0.00072 -0.00110 -0.00008 -0.00032 0.00077 0.00053 -0.00020 0.00005 -0.00024 0.00001 -0.00013 0.00010 -0.00010 0.00013 0.00039 0.00016 0.00014 -0.00009 -0.00013 -0.00028 0.00026 0.00011 0.00041 0.00056 0.00066 0.00081 0.00014 -0.00066 0.00004 0.00013 0.00002 0.00051 0.00018 0.00013 0.00034 -0.00004 -0.00030 0.00014 -0.00019 -0.00002 -0.00005 0.00010 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00007 -0.00001 0.00042 -0.00009 -0.00014 -0.00139 -0.00148 -0.00001 0.00044 0.00060 -0.00043 -0.00013 -0.00031 0.00036 -0.00038 0.00003 0.00030 -0.00025 -0.00006 -0.00028 0.00011 0.00015 0.00035 -0.00026 -0.00012 -0.00001 -0.00024 0.00024 0.00001 0.00007 -0.00008 -0.00008 0.00003 0.00005 0.00000 -0.00011 0.00011 -0.00002 -0.00007 0.00010 0.00016 -0.00007 -0.00009 -0.00012 0.00008 0.00004 -0.00015 0.00004 0.00011 0.00044 0.00072 0.00052 -0.00038 -0.00071 -0.00115 -0.00334 -0.00051 -0.00022 -0.00115 -0.00732 -0.00702 -0.00796 0.00019 0.00026 0.00713 0.00720 0.00092 0.00042 0.00090 0.00039 0.00172 0.00122 -0.00177 0.00050 -0.00129 0.00098 0.00012 -0.00067 -0.00039 -0.00118 0.00030 0.00060 0.00023 0.00053 -0.00034 -0.00024 -0.00027 -0.00017 0.00005 0.00003 -0.00032 -0.00034 0.00141 0.00106 -0.00074 -0.00109 -0.00016 -0.00045 0.00064 0.00035 -0.00019 0.00006 -0.00028 -0.00004 -0.00014 0.00006 -0.00012 0.00008 0.00040 0.00019 0.00015 -0.00005 -0.00009 -0.00026 0.00026 0.00009 0.00040 0.00057 0.00069 0.00086 3.71245 3.70716 3.48159 2.65467 1.87943 2.75889 2.65963 1.92806 2.84366 2.10175 2.69187 2.67338 2.69248 2.66840 2.64735 2.66623 2.65767 2.06658 2.67708 2.07067 2.68536 2.06854 2.66935 2.06999 2.06835 2.66526 2.06624 2.66771 2.06636 1.53686 1.95978 2.00882 2.06591 2.10467 1.80029 1.95426 1.80474 2.02576 1.94635 1.91728 2.06977 2.13550 2.07761 1.98752 2.20856 2.08652 1.94270 2.21579 2.12216 2.13444 2.04245 2.10618 2.08787 2.08098 2.11431 2.07748 2.10223 2.10348 2.07188 2.10903 2.10228 2.11235 2.07992 2.09090 2.09596 2.08758 2.09964 2.09441 2.07637 2.11231 2.07984 2.08307 2.12027 2.07840 2.09819 2.10647 -0.43119 -2.62176 1.59842 0.27378 -2.94406 0.38907 -2.76837 0.52760 2.67121 -1.39863 -3.08409 -0.94048 1.27287 -0.35903 2.81982 -3.01924 0.15961 -1.27548 1.89273 2.94712 -0.16785 0.71933 -2.39565 0.07141 -3.05377 -3.09590 0.06211 3.06421 -0.08604 -0.05065 3.08228 -0.02792 -3.09799 3.07927 0.00920 3.09492 -0.04665 -0.00751 3.13410 -3.06533 0.07604 -0.00714 3.13422 3.12739 0.00018 -0.02978 3.12620 -3.13380 0.00760 0.01662 -3.12516 0.00419 3.13903 -3.13742 -0.00258 0.00362 -3.13524 -3.13775 0.00657 -0.00222 3.13662 -3.13702 0.00182 -0.01385 -3.13839 3.11305 -0.01149 -3.11665 0.00780 0.02513 -3.13360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000048 0.008952 0.001444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.301826e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 16 5 8 9 27 5 7 19 6 18 9 10 8 11 12 15 16 20 13 21 14 22 14 23 25 17 24 17 26 1.9645 1.9621 1.8424 1.4047 0.9945 1.4597 1.4073 1.0202 1.5046 1.1122 1.4246 1.4146 1.4249 1.4121 1.4009 1.4109 1.4064 1.0936 1.4167 1.0957 1.421 1.0946 1.4125 1.0954 1.0945 1.4104 1.0934 1.4117 1.0935 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 5 9 5 5 7 2 2 2 4 4 6 5 5 9 4 4 8 2 2 7 3 3 6 6 6 16 7 7 13 8 8 14 11 11 14 12 12 13 9 9 17 1 1 10 15 15 16 2 3 4 4 4 5 5 5 5 5 5 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 8 27 7 19 19 4 6 18 6 18 18 9 10 10 8 11 11 7 12 12 6 15 15 16 20 20 13 21 21 14 22 22 14 23 23 13 25 25 17 24 24 10 17 17 16 26 26 88.0318 112.2925 115.1049 118.448 120.674 103.1493 111.9454 103.3696 116.0927 111.5249 109.8699 118.5687 122.3768 119.0366 113.8594 126.5552 119.5519 111.3243 126.9491 121.5822 122.2744 117.0388 120.6822 119.6267 119.2447 121.1271 119.0304 120.4449 120.5247 118.7144 120.8363 120.4493 121.0282 119.1768 119.7938 120.091 119.6139 120.2949 119.9912 118.9718 121.0316 119.1729 119.3468 121.4802 119.0922 120.2147 120.6856 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 8 8 5 5 27 27 7 7 7 19 19 19 5 5 19 19 2 2 4 4 18 18 5 5 10 10 5 5 9 9 4 4 11 11 4 4 8 8 2 2 7 7 3 3 6 6 6 6 20 20 7 7 21 21 8 8 22 22 11 11 23 23 9 9 24 24 1 1 10 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 8 8 9 9 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 4 6 18 7 12 6 15 2 6 18 2 6 18 8 11 8 11 9 10 9 10 9 10 3 15 3 15 16 20 16 20 2 12 2 12 13 21 13 21 14 22 14 22 17 24 17 24 1 17 1 17 14 23 14 23 13 25 13 25 12 25 12 25 16 26 16 26 15 26 15 -24.7302 -150.2567 91.5527 15.7083 -168.6418 22.3581 -158.4245 30.2588 153.0615 -80.0695 -176.2856 -53.483 73.386 -20.5819 161.5485 -173.3978 8.7326 -73.1323 108.4216 168.8063 -9.6397 41.1159 -137.3302 4.1928 -174.9967 -177.3082 3.5023 175.5598 -4.8917 -2.8793 176.6692 -1.6169 -177.5365 176.416 0.4964 177.3455 -2.6591 -0.4148 179.5806 -175.633 4.3551 -0.3907 179.5974 179.1056 -0.0504 -1.6638 179.1802 -179.5447 0.4609 0.9155 -179.0788 0.2507 179.8497 -179.7447 -0.1457 0.2152 -179.64 -179.773 0.3718 -0.1502 179.7041 -179.7467 0.1075 -0.7883 -179.8019 178.35 -0.6636 -178.594 0.4148 1.4003 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1141999999998 AuxInfo=1/0/N:13,14,11,12,17,15,10,16,6,7,9,8,5,1,4,3,2/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/rA:27BrSONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s5;s4;s2s7;s3s6;s6;s7;s8;s11;s12s13;s9;s1s10;s15s16;s5;s4;s10;s11;s12;s13;s15;s14;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.711426 0.000000 6.030603 4.327620 0.000000 5.782524 2.690983 3.965126 0.000000 5.380899 1.857740 2.924772 1.486045 0.000000 4.177335 2.740325 2.445047 2.508176 1.493742 0.000000 6.095055 2.619089 5.251110 1.427531 2.427239 3.485434 0.000000 6.154881 1.750668 5.525726 2.405421 2.623281 3.687006 1.414782 0.000000 4.665566 3.855857 1.368517 3.578041 2.522947 1.410213 4.753627 4.998069 0.000000 2.858828 3.197652 3.693107 3.148640 2.528640 1.404988 3.738405 3.861400 2.412559 0.000000 6.818609 3.954561 6.461186 2.498252 3.763409 4.716027 1.399011 2.437518 5.961022 4.799363 0.000000 6.924723 2.811233 6.880043 3.697999 3.998391 4.996417 2.443558 1.383688 6.328241 4.980818 2.841896 0.000000 7.515197 4.507703 7.651474 3.745088 4.813716 5.791536 2.402594 2.769285 7.111644 5.731060 1.401437 2.434240 0.000000 7.567615 4.070512 7.835444 4.211202 4.912650 5.912514 2.789717 2.392299 7.272457 5.812790 2.440890 1.404586 1.398125 0.000000 4.164000 4.995661 2.336841 4.786560 3.830316 2.467384 5.902844 6.137360 1.408657 2.819186 7.040411 7.412563 8.176131 8.342611 0.000000 1.905674 4.478962 4.125562 4.441681 3.800479 2.421448 5.090199 5.225054 2.759913 1.393071 6.059839 6.276579 6.982537 7.081838 2.412433 0.000000 2.862943 5.245823 3.615563 5.132932 4.323923 2.830363 6.037181 6.226443 2.409216 2.442914 7.077532 7.385041 8.114574 8.254223 1.389186 1.404218 0.000000 6.312322 2.444929 2.457805 2.113214 1.126808 2.174340 3.160569 3.350728 2.629390 3.463718 4.430421 4.677488 5.495581 5.601825 4.036787 4.594703 4.837628 0.000000 5.442852 3.541953 4.036260 1.024043 2.122057 2.591379 2.080537 3.232976 3.532786 3.046951 2.763431 4.455632 4.117708 4.797773 4.564873 4.165852 4.821435 2.747925 0.000000 2.972139 2.967911 4.599753 3.041391 2.743084 2.166033 3.201098 3.226333 3.409676 1.095313 4.139363 4.175058 4.902465 4.923173 3.914391 2.166416 3.434490 3.832915 3.031482 0.000000 7.096826 4.785687 6.631023 2.775109 4.217290 5.055241 2.169565 3.429859 6.179178 5.169925 1.086102 3.927949 2.167580 3.424765 7.205477 6.332915 7.267415 4.804037 2.698495 4.623870 0.000000 7.267155 3.042058 7.337420 4.564812 4.583878 5.507928 3.436012 2.160473 6.791387 5.459342 3.931175 1.089294 3.422216 2.170939 7.833144 6.688777 7.783329 5.203829 5.370876 4.674078 5.017219 0.000000 8.250376 5.597317 8.595874 4.641146 5.818022 6.758282 3.390820 3.859817 8.059530 6.646402 2.153641 3.418130 1.090585 2.156308 9.091561 7.841290 8.989707 6.476496 4.879184 5.800647 2.485965 4.317435 0.000000 5.033986 5.891427 2.528472 5.657277 4.684791 3.442081 6.853618 7.107311 2.162076 3.908494 7.992768 8.404236 9.167277 9.352806 1.089734 3.414871 2.171063 4.687362 5.424253 5.003723 8.107136 8.808019 10.078458 0.000000 8.331506 4.963396 8.880176 5.298730 5.958460 6.937105 3.877655 3.379579 8.305481 6.766966 3.421723 2.158991 2.157881 1.087987 9.351316 7.993593 9.208064 6.631473 5.875110 5.827868 4.316871 2.493255 2.479405 10.371632 0.000000 2.972364 6.285244 4.490492 6.194085 5.416873 3.923268 7.076264 7.260944 3.405512 3.430072 8.066577 8.376228 9.083753 9.226355 2.155095 2.173691 1.092965 5.910163 5.822782 4.332306 8.220323 8.743693 9.927900 2.510852 10.154139 0.000000 6.528898 3.849346 1.000974 3.445035 2.451543 2.533274 4.701259 4.970260 1.977715 3.921540 5.912360 6.311946 7.075987 7.250142 3.212002 4.641794 4.378452 1.678608 3.699594 4.658930 6.117540 6.787530 8.022534 3.520504 8.289046 5.333569 0.000000 0.4684415 0.2029221 0.1586455 -9.96124 -9.95424 -9.93687 -9.93640 -9.92974 -9.92869 -9.92117 -9.91119 -9.90786 -9.90466 -9.90220 -7.70669 -5.72975 -5.72462 -5.71535 -1.00153 -0.89557 -0.81795 -0.78775 -0.76688 -0.75092 -0.72194 -0.68492 -0.67741 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0.04893 -0.03292 0.10517 -0.13371 0.12731 -0.18581 0.32544 -0.12791 0.41676 -0.50154 0.43745 0.01434 0.22451 -0.37375 -0.08229 -0.50392 1.21879 -0.02550 -1.21113 -0.80910 -0.17305 0.30847 0.35364 0.98371 0.13722 0.26527 0.42015 -0.80013 0.11769 -1.58711 -0.13956 0.66080 0.25195 0.78987 0.04294 0.65020 -0.01413 -0.02417 -0.47674 -0.12957 0.02191 0.41901 0.06306 0.01760 -0.10279 -0.04417 0.06500 0.01488 -0.05180 -0.01981 -0.00648 -0.05740 0.00087 0.01299 0.00337 -0.01727 -0.02056 -0.02203 -0.01971 0.00105 -0.02108 -0.00960 -0.01458 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.21255 0.79209 1.37558 0.99458 1.30367 0.53148 0.21509 0.49893 0.02968 0.01125 0.01937 0.74104 1.22734 0.97800 1.00649 1.07998 0.86519 1.79367 1.80763 1.79579 0.21139 0.20922 0.21130 0.64260 0.82084 0.66766 0.38875 0.78081 0.48752 1.13227 0.85946 0.94746 0.89025 1.13506 1.06433 1.27142 0.33539 0.27943 0.48254 1.15927 0.83097 0.82716 0.78104 0.95295 1.09711 1.02041 0.15664 0.29704 0.23566 1.17436 0.81398 0.70595 0.87719 0.87587 0.91817 0.79808 0.09747 0.27551 0.15964 1.17425 0.81399 0.74529 0.32740 0.88788 0.90103 0.85266 -0.18626 -0.14189 0.21642 1.17437 0.81397 0.76786 0.27686 0.84444 0.84501 0.89523 0.00445 0.07091 -0.19053 1.17427 0.81394 0.74283 0.63195 0.89731 0.85020 0.90302 0.04799 0.20971 0.04815 1.17440 0.81387 0.77420 0.33560 0.97355 0.77631 0.80539 0.04805 0.05866 0.17231 1.17434 0.81392 0.75220 0.53976 0.94082 0.89950 0.79060 0.11007 0.03199 0.17994 1.17430 0.81413 0.74708 0.52464 0.88542 0.83640 0.92737 0.08823 0.20610 0.19549 1.17432 0.81411 0.74961 0.52075 0.88173 0.82277 0.93565 0.01936 0.18033 0.17947 1.17438 0.81417 0.75545 0.50321 0.89783 0.81270 0.91070 0.10324 0.22313 0.01832 1.17436 0.81418 0.75298 0.51086 0.90587 0.81268 0.90819 0.15903 0.18649 0.02557 1.17432 0.81408 0.75198 0.52964 0.92639 0.90815 0.80889 0.13462 0.06807 0.21752 1.17441 0.81400 0.74150 0.67802 0.94986 0.78818 0.83760 0.06526 -0.01201 0.23541 1.17438 0.81406 0.75667 0.51243 0.93507 0.90411 0.78346 0.09382 0.00918 0.17860 0.51524 0.24741 0.49594 0.20085 0.50984 0.21157 0.51808 0.23734 0.51663 0.23741 0.51813 0.25225 0.51112 0.22236 0.51858 0.24880 0.51285 0.23289 0.47734 0.17732 0.5037 0.4153 1.6747 1.7974 -110.2410 -118.6957 -113.6230 -4.6515 -2.3115 -1.9948 3.9455 -4.5091 0.5636 -4.6515 -2.3115 -1.9948 41.8032 74.5946 80.8575 25.0210 -10.3492 11.7655 39.9100 14.6068 31.0373 -3.5977 -4723.8143 -1686.4645 -758.3169 -286.6379 -144.7890 -197.2358 -155.6591 -119.1936 -215.7162 -1229.5778 -976.5477 -421.6504 -105.9965 -14.7065 -82.9218 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 0 298.1141999999998 AuxInfo=1/0/N:13,14,11,12,17,15,10,16,6,7,9,8,5,1,4,3,2/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/rA:27BrSONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s5;s4;s2s7;s3s6;s6;s7;s8;s11;s12s13;s9;s1s10;s15s16;s5;s4;s10;s11;s12;s13;s15;s14;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.653797 0.000000 6.169587 3.397203 0.000000 5.552652 2.698795 4.344928 0.000000 5.471843 1.962090 2.898783 1.459670 0.000000 4.249277 2.884489 2.477907 2.515241 1.504618 0.000000 6.782152 2.708117 5.205519 1.407317 2.419565 3.729706 0.000000 7.420304 1.842356 4.940925 2.373426 2.644952 3.982128 1.424904 0.000000 4.766453 3.475297 1.404723 3.807736 2.518647 1.424635 4.919488 4.926149 0.000000 2.920710 3.884075 3.749964 2.914046 2.558231 1.414620 4.207431 4.718850 2.446850 0.000000 7.614293 4.056332 6.561253 2.518263 3.755197 5.009420 1.412067 2.451331 6.252326 5.298229 0.000000 8.701243 2.908586 6.114658 3.686633 4.031473 5.362078 2.466560 1.400945 6.237969 6.077845 2.855289 0.000000 8.872705 4.631196 7.486603 3.773605 4.829385 6.164389 2.437693 2.802326 7.333161 6.540049 1.416658 2.455074 0.000000 9.361435 4.190884 7.304869 4.229712 4.946345 6.317516 2.830118 2.427934 7.335124 6.875175 2.462760 1.421023 1.412550 0.000000 4.246876 4.766867 2.401177 4.966073 3.823070 2.464015 6.173003 6.249303 1.410858 2.832260 7.467517 7.566500 8.604937 8.655642 0.000000 1.964470 5.055304 4.205607 4.310700 3.835033 2.438465 5.613680 6.075014 2.802120 1.406394 6.684131 7.423208 7.934017 8.260532 2.432778 0.000000 2.927538 5.440042 3.701489 5.174886 4.344978 2.843050 6.470742 6.746487 2.443171 2.458564 7.659463 8.094731 8.875669 9.072767 1.410398 1.411728 0.000000 6.235664 2.469019 2.644575 2.135181 1.112221 2.153714 2.883610 3.052451 2.694682 3.365943 4.099785 4.324165 5.113940 5.211933 4.045420 4.507469 4.793341 0.000000 5.252703 3.687484 4.822070 1.020215 2.142487 2.826074 2.118089 3.318225 4.134571 2.908046 2.784837 4.555443 4.177356 4.893432 5.137103 4.209230 5.172222 2.623838 0.000000 3.031207 4.037802 4.639527 2.556122 2.774302 2.169946 3.751252 4.468615 3.436060 1.093596 4.652449 5.764869 5.909094 6.383307 3.925610 2.182665 3.452244 3.699128 2.422444 0.000000 7.454475 4.885973 7.041825 2.812038 4.198720 5.296927 2.182337 3.449621 6.597891 5.389083 1.095739 3.951021 2.187329 3.455157 7.718596 6.712909 7.773506 4.519975 2.667624 4.644250 0.000000 9.316979 3.116612 6.287989 4.548576 4.625664 5.870942 3.460265 2.175544 6.569487 6.681950 3.949919 1.094632 3.448848 2.189544 7.882418 7.962711 8.512231 4.873166 5.482137 6.479485 5.045652 0.000000 9.608370 5.725143 8.525380 4.678608 5.829526 7.137648 3.427645 3.897701 8.342307 7.422721 2.172513 3.446445 1.095389 2.175503 9.592605 8.800508 9.802705 6.082591 4.925163 6.713841 2.507236 4.353129 0.000000 5.112190 5.453480 2.595828 5.923405 4.680093 3.446025 7.077902 7.041310 2.163441 3.925384 8.400161 8.310615 9.494858 9.463757 1.093399 3.433414 2.185111 4.740539 6.127533 5.018575 8.690481 8.532498 10.502449 0.000000 10.395169 5.083374 8.236630 5.323614 5.997628 7.367568 3.924631 3.419986 8.341155 7.938287 3.453091 2.180468 2.180162 1.094523 9.668824 9.314462 10.113568 6.225405 5.980036 7.441215 4.357575 2.516638 2.508966 10.447962 0.000000 3.032462 6.490005 4.576181 6.239294 5.437990 3.936476 7.544262 7.825940 3.435466 3.448353 8.709349 9.165401 9.937157 10.146022 2.176496 2.182710 1.093472 5.858771 6.182982 4.355756 8.782111 9.561940 10.850272 2.524374 11.183661 0.000000 6.633806 2.600853 0.994538 3.940697 2.501861 2.590914 4.577018 4.133598 2.005555 3.974156 5.937676 5.224833 6.742332 6.451428 3.232537 4.694478 4.422541 2.209245 4.578216 4.699955 6.532040 5.345106 7.798115 3.537358 7.344258 5.370149 0.000000 0.5891538 0.1563754 0.1297911 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= 196 196 196 196 196 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7875 NPrTT= 39431 LenC2= 7098 LenP2D= 23230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 6.02D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 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= 193 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1041.57594905680 -1041.61752195709 -0.041572900283 -1041.81780033331 -0.200278376225 -1041.83339545559 -0.015595122280 -1041.86174107278 -0.028345617187 -1041.86279378697 -0.001052714192 -1041.86290519482 -0.000111407848 -1041.86292334254 -0.000018147721 -1041.86292576891 -0.000002426373 -1041.86292588924 -0.000000120323 -1041.86292591896 -0.000000029725 -1041.86292591995 -0.000000000993 -1041.86292592031 -0.000000000355 -1041.86292592029 0.000000000017 -1041.86292592035 -0.000000000063 -1041.86292592 15 1.029532051056e+03 -4.855112183330e+03 1.575628952517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202154645. IVT= 139795 IEndB= 139795 NGot= 939524096 MDV= 741369352 LenX= 741369352 LenY= 741329310 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.98161376e-01 1.63404608e-01 6.58865299e-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 35 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000766346 -0.020320438 -0.008195432 -0.011766275 0.024718920 -0.035910279 0.006372698 0.029605283 0.011649030 0.004299815 -0.009015415 -0.012518904 -0.001821092 0.010127213 0.019477027 -0.010513696 0.000369851 0.004756277 -0.001425693 0.003135063 0.012334051 0.004358471 -0.006142442 0.018436182 -0.005296697 -0.006168174 -0.001502168 0.007707711 -0.005265426 -0.000784103 -0.001918896 0.000586316 0.001946295 0.006452416 -0.000885486 -0.009076647 0.008796046 -0.008349865 0.005831991 0.009087748 -0.002363014 -0.005260002 0.000273858 0.003088706 0.000805517 0.001291484 0.004184077 0.002050313 -0.010527710 -0.006794178 -0.002054896 0.002522613 -0.007922503 -0.006293004 -0.001591166 0.001384350 0.003012415 -0.000451439 0.000370016 -0.000415503 -0.001012356 -0.000624234 0.005959555 0.000122528 0.000802795 -0.003478723 0.002473454 -0.001800652 0.001473151 -0.001240602 0.001385420 0.000644108 0.004039026 -0.001065112 -0.002119914 -0.000259452 -0.000848861 -0.000345348 -0.009206448 -0.002192212 -0.000420989 0.035910279 0.008670283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1041.87942534457 -1041.87957264396 -0.000147299394 -1041.87957039332 0.000002250646 -1041.87957408338 -0.000003690057 -1041.87957415872 -0.000000075348 -1041.87957420703 -0.000000048308 -1041.87957420849 -0.000000001461 -1041.87957420871 -0.000000000221 -1041.87957420872 -0.000000000001 -1041.87957420873 -0.000000000019 -1041.87957421 10 1.028742179702e+03 -4.804354488568e+03 1.550722168921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202154645. IVT= 139795 IEndB= 139795 NGot= 939524096 MDV= 741369352 LenX= 741369352 LenY= 741329310 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= 19900 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.106590 -18.806297 -14.037830 -9.999704 -9.987466 -9.968605 -9.963119 -9.944457 -9.943682 -9.933253 -9.932676 -9.925843 -9.917673 -9.914840 -9.912585 -9.907871 -7.707479 -5.730370 -5.726643 -5.716483 -0.984915 -0.895487 -0.811421 -0.781917 -0.758068 -0.737092 -0.716298 -0.683208 -0.678087 -0.664145 -0.610077 -0.573471 -0.566745 -0.557948 -0.540211 -0.513207 -0.493693 -0.473915 -0.443693 -0.440345 -0.430507 -0.417663 -0.408221 -0.402896 -0.397824 -0.388214 -0.366655 -0.356471 -0.352135 -0.340740 -0.336664 -0.329179 -0.328688 -0.309077 -0.304706 -0.277418 -0.265279 -0.261850 -0.258651 -0.246174 -0.213640 -0.208839 -0.177742 -0.076763 -0.053563 -0.051121 -0.044068 -0.040326 -0.030373 0.013268 0.031382 0.046121 0.048137 0.052414 0.066449 0.088268 0.091608 0.109115 0.112458 0.121211 0.128913 0.138150 0.139286 0.142322 0.147420 0.151973 0.176710 0.180859 0.191475 0.199501 0.213131 0.215514 0.220874 0.243270 0.250470 0.261160 0.270471 0.274888 0.281417 0.296247 0.309044 0.320288 0.327316 0.334446 0.339131 0.342848 0.347202 0.351608 0.358726 0.359776 0.360083 0.367355 0.380661 0.386301 0.386732 0.392934 0.395196 0.399255 0.403636 0.409349 0.410784 0.423103 0.424295 0.432653 0.440900 0.448717 0.465232 0.473940 0.490146 0.495027 0.503032 0.518265 0.530134 0.540691 0.564242 0.578843 0.595667 0.606683 0.609839 0.615388 0.625904 0.646893 0.665808 0.672852 0.698647 0.708246 0.723630 0.738245 0.757270 0.777825 0.825092 0.854625 0.880551 0.910303 0.913634 0.920716 0.936743 0.944028 0.954107 0.970218 0.987604 0.990463 0.999227 1.044780 1.052300 1.104746 1.116248 1.125806 1.148522 1.154943 1.182109 1.260850 1.282544 1.305267 1.402496 1.451074 1.511895 1.697882 5.125653 5.152761 5.250216 7.451196 7.606302 22.255313 22.317161 22.492785 22.528060 22.549889 22.565575 22.585860 22.636716 22.648715 22.663792 22.672232 22.760291 22.767576 31.526054 41.506699 191.718473 121.096029 29.116749 22.045888 15.958937 15.956188 15.957055 15.955511 15.954213 15.953734 15.953709 15.955227 15.954335 15.955504 15.955292 15.956530 15.956456 18.392977 17.454048 17.458975 17.473544 2.564133 1.785980 1.444778 1.528309 1.096166 1.661618 1.676089 1.604756 1.669477 1.751045 1.766931 1.498540 1.608907 1.726956 1.568521 1.490202 1.340445 1.335786 1.258973 1.428282 1.467261 1.344110 1.241900 1.472403 1.268556 1.324906 1.472157 1.249157 1.533111 1.342479 1.586978 1.406334 1.402125 1.750726 1.762986 1.356508 1.166824 1.242758 0.791165 1.251133 1.489214 1.535492 1.646011 1.743177 1.544859 1.461549 1.440109 1.667041 1.612852 2.050263 0.827004 0.685168 1.659197 0.393344 0.818470 1.728326 1.682625 1.593937 1.470848 1.520208 1.186182 1.581414 1.358825 1.453888 1.367541 1.570967 1.515707 1.833891 1.548197 1.350239 1.134775 1.164717 1.457688 1.213448 1.339665 1.360022 1.296762 1.339499 1.511630 1.317251 1.728714 1.451496 1.420911 1.472041 1.662993 1.598338 1.632903 1.820225 1.876253 1.665325 1.749133 1.763212 1.915170 1.664836 2.001614 1.801306 1.860518 1.767462 1.725467 1.734424 1.931996 2.043439 2.033621 2.079732 2.025211 1.279320 1.982867 1.584440 1.631381 1.720647 2.186912 2.132430 2.286334 2.332451 2.223059 2.135528 3.118774 2.834778 2.971309 2.501187 2.407686 2.106049 2.215706 2.290604 2.579778 2.648660 2.440448 2.472929 2.514143 2.451852 2.762589 2.641254 2.690107 2.914399 2.799319 2.860241 2.803158 2.993940 2.868825 2.956477 2.898967 2.878861 2.980129 2.940118 3.106127 2.978807 2.859455 2.785679 2.769779 2.597073 2.611805 2.734665 2.787488 2.756514 2.875743 2.893388 4.017263 5.109355 13.843430 13.876486 13.862921 28.147019 5.033212 57.405844 57.408238 57.403088 57.407150 57.405624 57.406697 57.400122 57.393599 57.394247 57.394029 57.395813 57.382252 57.382340 80.071089 105.845313 495.290089 1.028742179702D+03 PT4545.100S 2017-12-19T05:31:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br S O N C C C C C C C C C C C C C H H H H H H H H H H 0.015728 0.284780 -0.397609 -0.358256 -0.696212 0.409244 0.497416 -0.319373 0.067659 -0.233145 -0.399133 -0.278106 -0.213138 -0.250213 -0.333669 -0.272227 -0.161786 0.237346 0.303210 0.278589 0.244576 0.245959 0.229618 0.266515 0.232624 0.254257 0.345346 0.00000 -9.96860 -9.96312 -9.94446 -9.94368 -9.93325 -9.93268 -9.92584 -9.91767 -9.91484 -9.91258 -9.90787 -7.70748 -5.73037 -5.72664 -5.71648 -0.98492 -0.89549 -0.81142 -0.78192 -0.75807 -0.73709 -0.71630 -0.68321 -0.67809 -0.66414 -0.61008 -0.57347 -0.56675 -0.55795 -0.54021 -0.51321 -0.49369 -0.47392 -0.44369 -0.44035 -0.43051 -0.41766 -0.40822 -0.40290 -0.39782 -0.38821 -0.36666 -0.35647 -0.35214 -0.34074 -0.33666 -0.32918 -0.32869 -0.30908 -0.30471 -0.27742 -0.26528 -0.26185 -0.25865 -0.24617 -0.21364 -0.20884 -0.17774 -0.07676 -0.05356 -0.05112 -0.04407 -0.04033 -0.03037 0.01327 0.03138 0.04612 0.04814 0.05241 0.06645 0.08827 0.09161 0.10912 0.11246 0.12121 0.12891 0.13815 0.13929 0.14232 0.14742 0.15197 0.17671 0.18086 0.19148 0.19950 0.21313 0.21551 0.22087 0.24327 0.25047 0.26116 0.27047 0.27489 0.28142 0.29625 0.30904 0.32029 0.32732 0.33445 0.33913 0.34285 0.34720 0.35161 0.35873 0.35978 0.36008 0.36735 0.38066 0.38630 0.38673 0.39293 0.39520 0.39925 0.40364 0.40935 0.41078 0.42310 0.42430 0.43265 0.44090 0.44872 0.46523 0.47394 0.49015 0.49503 0.50303 0.51827 0.53013 0.54069 0.56424 0.57884 0.59567 0.60668 0.60984 0.61539 0.62590 0.64689 0.66581 0.67285 0.69865 0.70825 0.72363 0.73824 0.75727 0.77782 0.82509 0.85463 0.88055 0.91030 0.91363 0.92072 0.93674 0.94403 0.95411 0.97022 0.98760 0.99046 0.99923 1.04478 1.05230 1.10475 1.11625 1.12581 1.14852 1.15494 1.18211 1.26085 1.28254 1.30527 1.40250 1.45107 1.51189 1.69788 5.12565 5.15276 5.25022 7.45120 7.60630 22.25531 22.31716 22.49279 22.52806 22.54989 22.56558 22.58586 22.63672 22.64871 22.66379 22.67223 22.76029 22.76758 31.52605 41.50670 191.71847 1 2 3 4 5 6 7 8 9 10 11 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-0.14545 -0.03673 -0.32994 0.77386 -0.97738 -0.53495 -0.42036 -1.24025 1.24441 -0.94211 -1.48033 0.46572 -0.21902 0.19521 0.50714 0.45805 -0.36600 0.21854 -0.02236 0.09337 -0.04035 0.09175 0.13990 -0.28553 0.39109 -0.14586 -0.15300 0.27023 -0.16856 0.07234 -0.01571 -0.03803 0.01429 0.00913 -0.02041 0.01736 -0.02013 -0.00320 0.01025 0.01443 -0.00857 -0.01058 -0.00356 -0.03016 -0.01138 -0.03615 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.21409 0.78613 1.33274 0.96899 1.35781 0.50838 0.21073 0.55779 0.02890 0.01009 0.02163 0.74107 1.22729 0.97860 1.00708 1.07839 0.88645 1.78973 1.80688 1.79786 0.21241 0.20970 0.21150 0.58498 0.80627 0.68598 0.37505 0.83359 0.59314 1.13229 0.85946 0.94710 0.89848 1.09996 1.06273 1.29441 0.29447 0.31659 0.51318 1.15908 0.83119 0.81095 0.75859 0.94685 1.05487 1.11908 0.14975 0.26579 0.35202 1.17441 0.81405 0.71040 0.85079 0.86979 0.85546 0.83647 0.04130 0.25807 0.18610 1.17430 0.81397 0.74767 0.37564 0.88042 0.91221 0.82467 -0.17337 -0.20258 0.22212 1.17438 0.81402 0.76777 0.26001 0.84450 0.86575 0.86781 -0.09879 -0.03699 -0.03499 1.17437 0.81397 0.73627 0.67916 0.87478 0.85530 0.86079 0.05849 0.17465 0.12318 1.17443 0.81394 0.76959 0.35879 0.94939 0.76944 0.81500 -0.00672 0.04408 0.19455 1.17435 0.81396 0.75102 0.56106 0.92173 0.92948 0.77204 0.06733 0.11689 0.21932 1.17432 0.81417 0.74499 0.52942 0.89988 0.86478 0.86991 0.04638 0.22172 0.22154 1.17437 0.81412 0.75153 0.53975 0.89580 0.85853 0.86280 -0.01285 0.19014 0.20852 1.17442 0.81418 0.75655 0.51339 0.91975 0.84142 0.84031 0.06773 0.15052 0.12173 1.17439 0.81422 0.75203 0.52233 0.92453 0.83945 0.84696 0.13859 0.11666 0.12760 1.17435 0.81409 0.75203 0.54006 0.91284 0.93263 0.78193 0.09419 0.09061 0.24392 1.17449 0.81401 0.74293 0.67732 0.92552 0.77068 0.83723 0.04297 -0.01963 0.26939 1.17440 0.81410 0.75677 0.52363 0.94497 0.90007 0.76487 0.14304 -0.07554 0.21972 0.51066 0.18191 0.49338 0.20332 0.51027 0.21086 0.51431 0.25408 0.51418 0.24423 0.51550 0.25790 0.50947 0.22866 0.51511 0.25508 0.51181 0.23366 0.47404 0.15132 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 Br S O N C C C C C C C C C C C C C H H H H H H H H H H 0.002716 0.174027 -0.418662 -0.448170 -0.596844 0.424939 0.576528 -0.350956 0.117506 -0.327199 -0.387108 -0.282713 -0.199999 -0.256742 -0.336642 -0.234900 -0.166025 0.307432 0.303299 0.278866 0.231607 0.241593 0.226594 0.261866 0.229810 0.254530 0.374647 0.00000 5.88290001e-01 1.14559994e-01 7.11047909e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4953 0.2912 1.8073 2.3637 -108.3975 -119.0212 -115.5112 -3.7698 1.0306 -6.3921 5.9124 -4.7112 -1.2012 -3.7698 1.0306 -6.3921 117.3470 65.8143 37.9704 58.1117 36.6719 -4.9567 47.2692 22.6382 12.4666 -15.0582 -5868.6566 -1881.6310 -414.2539 -621.5822 -45.5487 -479.8010 69.6035 -55.1994 68.1914 -1462.5469 -1184.7657 -376.1081 -49.7688 -2.9777 -176.4416 0 -1041.8795742 4.754E-9 8.801E-5 4.3957518,-3.5026814,-0.8930705,-2.80276,0.7662183,-4.752373 C01 [X(C13H10Br1N1O1S1)] 0.58829 0.11456 0.7110479 @ -0.000008963 -0.000057054 0.000005105 -0.000084457 0.000020545 0.000048268 -0.000229093 0.000041993 0.000009972 -0.000145947 -0.000242575 -0.000070410 0.000016296 0.000192480 -0.000172323 -0.000274443 0.000170522 0.000092684 0.000222413 0.000111575 -0.000061113 0.000123196 -0.000046298 0.000122337 0.000289343 0.000008853 -0.000133457 0.000046422 -0.000133988 0.000084095 -0.000070681 0.000011857 -0.000020175 0.000010851 0.000004820 -0.000023168 0.000030887 -0.000008062 0.000022571 0.000002055 -0.000006960 -0.000010525 -0.000037048 -0.000093127 0.000024346 0.000008103 0.000064098 -0.000016552 -0.000032452 0.000002484 0.000000761 -0.000009791 -0.000040062 -0.000055986 0.000023549 0.000015973 0.000138229 0.000013628 -0.000008319 -0.000048299 0.000006289 -0.000004644 0.000025975 -0.000000054 -0.000000504 -0.000008313 -0.000007880 -0.000006532 0.000015827 -0.000010825 0.000005493 0.000000798 0.000006328 0.000018069 -0.000012162 -0.000003654 -0.000001086 0.000021632 0.000115931 -0.000019549 0.000019883 298.1141999999998 AuxInfo=1/0/N:13,14,11,12,17,15,10,16,6,7,9,8,5,1,4,3,2/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/rA:27BrSONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s5;s4;s2s7;s3s6;s6;s7;s8;s11;s12s13;s9;s1s10;s15s16;s5;s4;s10;s11;s12;s13;s15;s14;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000233797 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H10BrNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1141999999998 0 1 AuxInfo=1/0/N:13,14,11,12,17,15,10,16,6,7,9,8,5,1,4,3,2/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/rA:27BrSONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s5;s4;s2s7;s3s6;s6;s7;s8;s11;s12s13;s9;s1s10;s15s16;s5;s4;s10;s11;s12;s13;s15;s14;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16707.inp" -scrdir="/scratch/" chk=000233797-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 000233797 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 79 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000391 0.000103 0.031791 0.009481 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.204709e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1183.0105607974 199 455 199 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 27 27 27 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 0 298.1141999999998 AuxInfo=1/0/N:13,14,11,12,17,15,10,16,6,7,9,8,5,1,4,3,2/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/rA:27BrSONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s5;s4;s2s7;s3s6;s6;s7;s8;s11;s12s13;s9;s1s10;s15s16;s5;s4;s10;s11;s12;s13;s15;s14;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.653797 0.000000 6.169587 3.397203 0.000000 5.552651 2.698795 4.344928 0.000000 5.471844 1.962090 2.898783 1.459670 0.000000 4.249277 2.884489 2.477907 2.515241 1.504619 0.000000 6.782152 2.708118 5.205519 1.407317 2.419564 3.729707 0.000000 7.420304 1.842356 4.940925 2.373426 2.644952 3.982128 1.424904 0.000000 4.766453 3.475297 1.404723 3.807735 2.518647 1.424634 4.919488 4.926149 0.000000 2.920710 3.884075 3.749964 2.914046 2.558231 1.414620 4.207431 4.718850 2.446850 0.000000 7.614293 4.056332 6.561253 2.518263 3.755197 5.009420 1.412066 2.451330 6.252326 5.298229 0.000000 8.701243 2.908586 6.114658 3.686633 4.031473 5.362078 2.466560 1.400945 6.237969 6.077845 2.855288 0.000000 8.872705 4.631197 7.486603 3.773605 4.829385 6.164389 2.437693 2.802326 7.333161 6.540049 1.416657 2.455074 0.000000 9.361435 4.190884 7.304869 4.229713 4.946345 6.317516 2.830118 2.427934 7.335124 6.875175 2.462760 1.421022 1.412550 0.000000 4.246876 4.766867 2.401178 4.966073 3.823071 2.464015 6.173004 6.249303 1.410859 2.832261 7.467518 7.566501 8.604937 8.655642 0.000000 1.964470 5.055303 4.205607 4.310700 3.835033 2.438464 5.613679 6.075014 2.802119 1.406394 6.684131 7.423207 7.934016 8.260531 2.432778 0.000000 2.927538 5.440041 3.701489 5.174885 4.344978 2.843049 6.470742 6.746487 2.443171 2.458564 7.659463 8.094731 8.875669 9.072767 1.410398 1.411728 0.000000 6.235665 2.469019 2.644575 2.135182 1.112221 2.153715 2.883610 3.052450 2.694682 3.365943 4.099785 4.324165 5.113939 5.211933 4.045421 4.507469 4.793341 0.000000 5.252704 3.687485 4.822070 1.020215 2.142487 2.826075 2.118088 3.318225 4.134571 2.908046 2.784837 4.555443 4.177356 4.893431 5.137104 4.209230 5.172222 2.623838 0.000000 3.031207 4.037802 4.639527 2.556121 2.774303 2.169946 3.751252 4.468615 3.436060 1.093596 4.652449 5.764868 5.909094 6.383306 3.925611 2.182665 3.452244 3.699128 2.422444 0.000000 7.454475 4.885973 7.041825 2.812038 4.198720 5.296927 2.182336 3.449621 6.597890 5.389083 1.095740 3.951021 2.187329 3.455157 7.718597 6.712908 7.773505 4.519975 2.667623 4.644249 0.000000 9.316979 3.116612 6.287988 4.548576 4.625664 5.870941 3.460265 2.175544 6.569487 6.681950 3.949918 1.094632 3.448848 2.189544 7.882418 7.962710 8.512230 4.873166 5.482137 6.479484 5.045652 0.000000 9.608370 5.725143 8.525380 4.678608 5.829526 7.137649 3.427645 3.897701 8.342307 7.422721 2.172513 3.446445 1.095390 2.175503 9.592606 8.800508 9.802706 6.082592 4.925163 6.713842 2.507237 4.353130 0.000000 5.112190 5.453480 2.595829 5.923405 4.680094 3.446025 7.077902 7.041310 2.163442 3.925384 8.400162 8.310616 9.494858 9.463757 1.093399 3.433414 2.185111 4.740539 6.127533 5.018575 8.690481 8.532498 10.502450 0.000000 10.395169 5.083374 8.236629 5.323614 5.997627 7.367567 3.924631 3.419986 8.341154 7.938287 3.453091 2.180467 2.180162 1.094522 9.668824 9.314461 10.113567 6.225404 5.980036 7.441214 4.357575 2.516638 2.508966 10.447962 0.000000 3.032462 6.490006 4.576182 6.239294 5.437991 3.936476 7.544262 7.825940 3.435467 3.448353 8.709349 9.165402 9.937157 10.146023 2.176496 2.182711 1.093473 5.858771 6.182982 4.355757 8.782111 9.561940 10.850273 2.524374 11.183661 0.000000 6.633806 2.600853 0.994537 3.940698 2.501861 2.590914 4.577018 4.133598 2.005555 3.974156 5.937676 5.224834 6.742332 6.451429 3.232536 4.694477 4.422540 2.209246 4.578217 4.699955 6.532040 5.345105 7.798116 3.537358 7.344258 5.370150 0.000000 C13H10BrNOS 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 0 298.1141999999998 AuxInfo=1/0/N:13,14,11,12,17,15,10,16,6,7,9,8,5,1,4,3,2/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/rA:27BrSONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s5;s4;s2s7;s3s6;s6;s7;s8;s11;s12s13;s9;s1s10;s15s16;s5;s4;s10;s11;s12;s13;s15;s14;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5891538 0.1563754 0.1297911 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= 7875 NPrTT= 39431 LenC2= 7098 LenP2D= 23230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 6.02D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1041.60798240939 -1041.54735375885 0.060628650541 -1041.80881428130 -0.261460522452 -1041.84336062930 -0.034546348001 -1041.87413659749 -0.030775968188 -1041.87927916584 -0.005142568355 -1041.87950628864 -0.000227122792 -1041.87955113639 -0.000044847759 -1041.87955848664 -0.000007350249 -1041.87955876872 -0.000000282082 -1041.87955887617 -0.000000107441 -1041.87955887960 -0.000000003433 -1041.87955888043 -0.000000000831 -1041.87955888050 -0.000000000067 -1041.87955888051 -0.000000000010 -1041.87955888 15 1.028742237012e+03 -4.804354609137e+03 1.550722252447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=202154969. IVT= 140119 IEndB= 140119 NGot= 939524096 MDV= 741369028 LenX= 741369028 LenY= 741328986 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523623 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=202023158. 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.02D-14 1.19D-09 XBig12= 5.47D+02 8.85D+00. AX will form 84 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.02D-14 1.19D-09 XBig12= 9.41D+01 1.99D+00. 81 vectors produced by pass 2 Test12= 1.02D-14 1.19D-09 XBig12= 6.74D-01 9.22D-02. 81 vectors produced by pass 3 Test12= 1.02D-14 1.19D-09 XBig12= 6.66D-04 2.03D-03. 71 vectors produced by pass 4 Test12= 1.02D-14 1.19D-09 XBig12= 1.42D-07 3.32D-05. 14 vectors produced by pass 5 Test12= 1.02D-14 1.19D-09 XBig12= 1.52D-11 2.75D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.19D-09 XBig12= 2.69D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 415 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.520 -14.364 188.795 -9.667 -13.119 98.643 470.269 -14.958 392.141 -32.178 -43.937 187.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1679.800S 2017-12-19T05:39:10.000+01:00 -88.10658 -18.80629 -14.03781 -9.99971 -9.98747 -9.96861 -9.96311 -9.94446 -9.94368 -9.93325 -9.93267 -9.92584 -9.91768 -9.91485 -9.91259 -9.90788 -7.70747 -5.73036 -5.72663 -5.71647 -0.98491 -0.89548 -0.81142 -0.78192 -0.75807 -0.73709 -0.71630 -0.68321 -0.67809 -0.66414 -0.61008 -0.57347 -0.56674 -0.55795 -0.54021 -0.51321 -0.49369 -0.47392 -0.44370 -0.44035 -0.43051 -0.41766 -0.40822 -0.40290 -0.39782 -0.38821 -0.36665 -0.35647 -0.35213 -0.34074 -0.33666 -0.32918 -0.32869 -0.30908 -0.30470 -0.27742 -0.26528 -0.26185 -0.25865 -0.24617 -0.21364 -0.20884 -0.17774 -0.07677 -0.05356 -0.05112 -0.04407 -0.04033 -0.03038 0.01326 0.03139 0.04611 0.04813 0.05238 0.06644 0.08826 0.09161 0.10912 0.11246 0.12121 0.12891 0.13815 0.13928 0.14232 0.14742 0.15197 0.17671 0.18087 0.19148 0.19951 0.21316 0.21551 0.22087 0.24327 0.25048 0.26116 0.27049 0.27485 0.28142 0.29626 0.30908 0.32032 0.32730 0.33443 0.33913 0.34285 0.34720 0.35159 0.35872 0.35977 0.36008 0.36737 0.38068 0.38633 0.38674 0.39294 0.39520 0.39927 0.40358 0.40933 0.41077 0.42310 0.42428 0.43265 0.44091 0.44873 0.46524 0.47397 0.49017 0.49502 0.50304 0.51825 0.53017 0.54070 0.56429 0.57883 0.59567 0.60668 0.60983 0.61540 0.62591 0.64685 0.66581 0.67286 0.69866 0.70827 0.72362 0.73825 0.75727 0.77783 0.82509 0.85462 0.88056 0.91030 0.91362 0.92071 0.93674 0.94402 0.95411 0.97021 0.98760 0.99047 0.99921 1.04477 1.05229 1.10477 1.11627 1.12582 1.14854 1.15496 1.18210 1.26084 1.28256 1.30530 1.40250 1.45107 1.51196 1.69789 5.12566 5.15279 5.25020 7.45120 7.60632 22.25531 22.31716 22.49278 22.52806 22.54989 22.56557 22.58586 22.63671 22.64871 22.66379 22.67223 22.76029 22.76757 31.52607 41.50670 191.71848 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 Br S O N C C C C C C C C C C C C C H H H H H H H H H H 0.002729 0.173911 -0.418674 -0.448327 -0.596702 0.424750 0.576619 -0.350934 0.117615 -0.327179 -0.387103 -0.282678 -0.200025 -0.256709 -0.336640 -0.234908 -0.166029 0.307459 0.303284 0.278849 0.231625 0.241603 0.226607 0.261882 0.229805 0.254543 0.374629 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 S O N C C C C C C C C C C C C C 0.002729 0.173911 -0.044045 -0.145044 -0.289243 0.424750 0.576619 -0.350934 0.117615 -0.048329 -0.155478 -0.041076 0.026581 -0.026905 -0.074758 -0.234908 0.088514 0.00000 5.99750558e-01 -1.57577151e-01 6.93108792e-01 2.77520008e+02 -1.43641411e+01 1.88795391e+02 -9.66660265e+00 -1.31188679e+01 9.86434546e+01 -7.2170 -3.5875 0.0013 0.0016 0.0027 5.1207 24.3811 43.7525 68.1983 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3109 43.7319 68.1954 113.6850 114.4597 174.3119 193.3033 214.9001 238.3743 265.5461 289.8050 313.1151 338.9279 356.0895 410.1750 422.2129 442.0537 452.4454 472.4251 524.2747 537.8570 552.5099 569.6318 605.8080 624.6709 669.1721 684.8988 720.2757 745.1685 747.5947 785.3027 824.1647 844.6110 847.5120 883.4442 912.0442 922.1960 953.3956 966.0764 1016.6793 1033.5209 1062.0648 1074.8579 1117.5817 1125.1116 1159.8557 1168.7609 1178.1088 1194.5756 1246.3679 1259.1752 1270.4137 1295.1805 1344.4300 1364.2776 1392.4981 1409.1850 1415.0705 1459.9167 1464.7671 1472.5117 1574.1484 1594.5649 1603.2314 1617.5138 2915.4702 3130.3557 3143.0536 3153.5590 3163.0490 3164.6196 3172.0690 3182.7751 3474.4557 3565.8076 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