Gaussian 09 GINC-KIMIK2028 CBGUSER 000259773 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 371.9705999999998 0 1 AuxInfo=1/0/N:19,17,18,12,13,10,11,16,7,6,15,14,9,8,2,1,5,4,3/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s6;s6;s7;s7;s1s11;s2s10;s14s15;s12;s13;s17s18;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6666.inp" -scrdir="/scratch/" chk=000259773.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 000259773 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 3 4 4 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 14 15 8 9 5 8 9 8 10 11 9 12 13 15 20 14 21 17 22 18 23 16 16 24 19 25 19 26 27 1.9046 1.9057 1.4137 1.4132 1.3526 1.3429 1.3455 1.4531 1.4061 1.4066 1.4517 1.4064 1.4068 1.3951 1.0943 1.396 1.0973 1.3955 1.0911 1.3964 1.0935 1.3985 1.3985 1.0946 1.3998 1.0897 1.3989 1.0901 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 4 8 8 10 9 9 12 3 3 4 3 3 5 6 6 15 6 6 14 7 7 17 7 7 18 1 1 11 2 2 10 14 14 15 12 12 19 13 13 19 17 17 18 3 4 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 18 18 18 19 19 19 9 8 9 10 11 11 12 13 13 4 6 6 5 7 7 15 20 20 14 21 21 17 22 22 18 23 23 11 16 16 10 16 16 15 24 24 19 25 25 19 26 26 18 27 27 103.591 108.828 108.8815 120.2221 119.1435 120.6344 120.5173 119.1709 120.3118 109.4217 117.9235 132.6548 109.2778 117.9811 132.7411 118.8637 119.8939 121.2424 118.7844 119.9763 121.2392 119.609 119.8691 120.5219 119.5084 119.96 120.5316 119.2146 119.0863 121.6991 119.1851 119.1428 121.6721 118.3463 120.8228 120.8309 120.1517 119.8567 119.9917 120.2219 119.737 120.0412 120.1973 119.8877 119.915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 5 5 4 4 10 10 11 11 8 8 11 11 8 8 10 10 12 12 13 13 9 9 13 13 9 9 12 12 6 6 20 20 6 6 21 21 7 7 22 22 7 7 23 23 1 1 11 11 2 2 10 10 12 12 25 25 13 13 26 26 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 9 9 5 8 8 9 9 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 4 6 5 7 9 3 6 3 7 3 4 3 4 15 20 15 20 14 21 14 21 3 5 3 5 17 22 17 22 18 23 18 23 2 16 2 16 1 16 1 16 19 25 19 25 19 26 19 26 15 24 15 24 14 24 14 24 18 27 18 27 17 27 17 27 -0.0048 179.995 0.0373 179.996 0.0534 -0.0292 179.971 -0.0567 179.993 -0.1061 179.8936 179.9013 -0.0989 -179.998 0.0031 -0.0056 179.9956 179.9945 -0.0033 0.002 -179.9958 0.0726 -179.9805 -179.9289 0.018 -179.9983 0.0003 0.0033 -179.9982 179.9991 -0.0011 -0.0024 179.9974 -179.992 0.0086 0.0069 -179.9925 -179.9918 -0.0013 0.0059 179.9964 -0.0024 179.9997 179.9991 0.0011 0.0006 179.998 -179.9992 -0.0018 179.9947 -0.0112 0.0042 179.9982 179.9927 -0.0014 -0.0079 179.998 0.0007 179.9987 179.9986 -0.0034 0.0002 -179.9978 -179.9971 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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= 8256 NPrTT= 42009 LenC2= 7274 LenP2D= 23838. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 6.90D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01386 0.01405 0.01668 0.01773 0.01824 0.01825 0.01928 0.02017 0.02019 0.02064 0.02068 0.02077 0.02082 0.02097 0.02103 0.02109 0.02110 0.02111 0.02121 0.02121 0.02125 0.02127 0.02134 0.03583 0.12655 0.15882 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16420 0.17574 0.18014 0.21535 0.22008 0.22052 0.23495 0.23521 0.23601 0.24451 0.25000 0.25000 0.25002 0.25018 0.25054 0.25140 0.33976 0.34299 0.34328 0.34411 0.34685 0.34793 0.34817 0.34886 0.36557 0.37943 0.38890 0.41153 0.41323 0.41676 0.41771 0.41940 0.44824 0.44929 0.45029 0.45482 0.45724 0.45925 0.46314 0.46543 0.51974 0.54233 0.55735 RFO step: Lambda=-6.58779985D-07. 1 2 3 0.00153496 0.00000152 0.00000000 0.00000067 0.00000035 0.00000035 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 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 3.69794 3.70051 2.67760 2.68604 2.70565 2.53019 2.53613 2.75526 2.68366 2.68712 2.75258 2.68571 2.68901 2.65706 2.06431 2.65304 2.06544 2.66398 2.06838 2.66048 2.06842 2.67120 2.66651 2.06394 2.67363 2.06931 2.67628 2.06932 2.06990 1.79295 1.86753 1.86863 2.10747 2.07080 2.10491 2.11393 2.07607 2.09318 1.95080 2.08890 2.24349 1.94486 2.08896 2.24937 2.07075 2.09813 2.11430 2.07070 2.08538 2.12711 2.09139 2.08931 2.10248 2.09061 2.07773 2.11485 2.07959 2.07052 2.13308 2.07712 2.07299 2.13307 2.05385 2.11438 2.11495 2.09843 2.08949 2.09527 2.09945 2.08888 2.09486 2.09331 2.09502 2.09485 0.00104 -3.14061 -0.00235 3.14096 -0.00198 0.00052 -3.14101 0.00273 -3.14078 -0.00006 3.14146 3.14150 -0.00016 3.14157 -0.00002 0.00000 -3.14158 3.14158 0.00000 -0.00004 3.14156 -0.00103 -3.14056 3.14044 0.00090 3.14154 -0.00006 0.00007 -3.14153 -3.14157 0.00006 -0.00010 3.14152 -3.14159 0.00003 -0.00001 -3.14157 -3.14158 0.00005 0.00000 -3.14156 -0.00001 3.14158 3.14159 -0.00001 0.00007 -3.14156 -3.14156 0.00001 -3.14158 0.00001 -0.00002 3.14157 -3.14159 0.00001 -0.00002 3.14158 -0.00002 -3.14158 3.14157 0.00001 -0.00001 3.14156 -3.14157 -0.00001 0.00000 0.00000 0.00012 0.00020 0.00001 -0.00001 -0.00006 0.00004 0.00006 0.00000 0.00004 0.00008 0.00001 0.00008 -0.00001 0.00012 0.00000 0.00005 -0.00001 0.00009 0.00000 0.00003 0.00006 0.00002 0.00007 0.00002 0.00004 0.00001 0.00002 0.00008 0.00007 0.00008 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00011 0.00004 0.00007 -0.00012 0.00002 0.00010 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00004 -0.00007 0.00004 0.00002 -0.00006 0.00008 -0.00004 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00004 0.00011 0.00004 0.00010 -0.00003 -0.00004 -0.00013 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00020 -0.00006 -0.00012 -0.00003 0.00003 0.00006 -0.00006 0.00000 0.00004 -0.00007 -0.00001 0.00002 -0.00004 0.00000 -0.00006 -0.00002 -0.00002 0.00001 -0.00005 -0.00001 0.00003 0.00000 -0.00005 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00029 -0.00014 -0.00012 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00028 -0.00002 -0.00026 0.00026 0.00000 -0.00027 -0.00003 0.00001 0.00002 -0.00005 -0.00004 0.00008 0.00001 -0.00003 0.00002 -0.00002 -0.00005 0.00007 -0.00004 -0.00004 0.00009 -0.00004 -0.00004 0.00008 -0.00010 0.00007 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00040 -0.00043 0.00106 0.00026 0.00100 -0.00035 -0.00031 -0.00130 -0.00040 0.00003 -0.00001 0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00048 -0.00047 0.00054 -0.00042 0.00003 0.00003 -0.00003 -0.00003 -0.00001 -0.00003 0.00005 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00064 -0.00071 0.00020 0.00052 0.00029 -0.00013 -0.00032 0.00026 0.00000 -0.00019 0.00030 0.00006 -0.00012 0.00022 0.00001 0.00030 0.00006 0.00010 -0.00005 0.00022 0.00002 -0.00004 0.00006 0.00016 0.00009 0.00003 0.00000 0.00002 0.00005 0.00066 0.00029 0.00033 -0.00005 0.00005 0.00000 -0.00010 0.00007 0.00004 -0.00062 -0.00029 0.00090 -0.00065 -0.00042 0.00107 0.00016 -0.00005 -0.00012 0.00022 0.00019 -0.00041 -0.00007 0.00013 -0.00006 0.00007 0.00026 -0.00033 0.00022 0.00027 -0.00050 0.00024 0.00023 -0.00047 0.00059 -0.00037 -0.00022 0.00004 -0.00003 -0.00001 -0.00010 0.00007 0.00003 0.00002 0.00001 -0.00003 -0.00136 -0.00103 0.00232 0.00075 0.00145 0.00001 -0.00036 -0.00239 -0.00065 -0.00013 0.00027 -0.00012 0.00028 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00091 -0.00096 0.00102 -0.00085 0.00004 0.00005 -0.00007 -0.00006 -0.00002 -0.00005 0.00009 0.00006 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00046 -0.00051 0.00013 0.00040 0.00026 -0.00011 -0.00025 0.00019 0.00000 -0.00015 0.00023 0.00004 -0.00010 0.00018 0.00000 0.00025 0.00004 0.00008 -0.00004 0.00018 0.00002 -0.00002 0.00006 0.00011 0.00007 0.00002 0.00000 0.00001 0.00004 0.00037 0.00015 0.00021 -0.00005 0.00004 0.00001 -0.00008 0.00005 0.00004 -0.00034 -0.00031 0.00065 -0.00039 -0.00041 0.00080 0.00013 -0.00004 -0.00009 0.00017 0.00015 -0.00032 -0.00006 0.00010 -0.00004 0.00005 0.00021 -0.00026 0.00018 0.00023 -0.00041 0.00020 0.00020 -0.00039 0.00049 -0.00030 -0.00019 0.00003 -0.00002 -0.00001 -0.00008 0.00005 0.00003 0.00002 0.00001 -0.00002 -0.00176 -0.00146 0.00338 0.00101 0.00246 -0.00034 -0.00067 -0.00369 -0.00105 -0.00009 0.00026 -0.00007 0.00029 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00004 0.00003 0.00140 -0.00143 0.00157 -0.00126 0.00007 0.00008 -0.00010 -0.00009 -0.00004 -0.00008 0.00013 0.00009 -0.00001 -0.00004 0.00001 -0.00002 -0.00002 -0.00006 -0.00001 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00008 -0.00005 -0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00003 0.00001 3.69748 3.70001 2.67773 2.68644 2.70591 2.53009 2.53588 2.75546 2.68367 2.68697 2.75280 2.68576 2.68891 2.65724 2.06431 2.65329 2.06548 2.66405 2.06834 2.66066 2.06844 2.67118 2.66657 2.06405 2.67371 2.06933 2.67628 2.06933 2.06994 1.79332 1.86768 1.86885 2.10742 2.07083 2.10493 2.11385 2.07612 2.09322 1.95046 2.08859 2.24414 1.94447 2.08855 2.25017 2.07089 2.09809 2.11421 2.07087 2.08553 2.12679 2.09134 2.08941 2.10244 2.09066 2.07794 2.11459 2.07977 2.07075 2.13267 2.07732 2.07319 2.13268 2.05435 2.11407 2.11477 2.09846 2.08947 2.09526 2.09937 2.08893 2.09488 2.09333 2.09503 2.09483 -0.00072 3.14111 0.00103 -3.14121 0.00048 0.00018 3.14151 -0.00096 3.14136 -0.00016 -3.14146 3.14143 0.00013 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00037 3.14119 -3.14118 -0.00036 -3.14158 0.00002 -0.00003 3.14157 3.14158 -0.00002 0.00003 -3.14157 3.14159 -0.00001 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14158 0.00001 -3.14159 -3.14159 0.00000 -0.00002 3.14158 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14158 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000043 0.005592 0.001535 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.199225e-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 3 3 4 4 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 14 15 8 9 5 8 9 8 10 11 9 12 13 15 20 14 21 17 22 18 23 16 16 24 19 25 19 26 27 1.9569 1.9582 1.4169 1.4214 1.4318 1.3389 1.3421 1.458 1.4201 1.422 1.4566 1.4212 1.423 1.4061 1.0924 1.4039 1.093 1.4097 1.0945 1.4079 1.0946 1.4135 1.4111 1.0922 1.4148 1.095 1.4162 1.095 1.0953 -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 = -0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 5 4 8 8 10 9 9 12 3 3 4 3 3 5 6 6 15 6 6 14 7 7 17 7 7 18 1 1 11 2 2 10 14 14 15 12 12 19 13 13 19 17 17 18 3 4 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 18 18 18 19 19 19 9 8 9 10 11 11 12 13 13 4 6 6 5 7 7 15 20 20 14 21 21 17 22 22 18 23 23 11 16 16 10 16 16 15 24 24 19 25 25 19 26 26 18 27 27 102.7287 107.0016 107.0649 120.7494 118.6479 120.6027 121.1194 118.9501 119.9305 111.7725 119.6852 128.5423 111.4321 119.6887 128.8791 118.6455 120.2138 121.1407 118.6421 119.4834 121.8745 119.8281 119.7087 120.4633 119.783 119.045 121.1721 119.1517 118.6319 122.2164 119.0104 118.7735 122.2161 117.6772 121.1448 121.178 120.2312 119.7188 120.05 120.2895 119.6841 120.0264 119.9379 120.0361 120.0261 -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 = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 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 9 9 8 8 8 5 5 4 4 10 10 11 11 8 8 11 11 8 8 10 10 12 12 13 13 9 9 13 13 9 9 12 12 6 6 20 20 6 6 21 21 7 7 22 22 7 7 23 23 1 1 11 11 2 2 10 10 12 12 25 25 13 13 26 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 9 9 5 8 8 9 9 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 4 6 5 7 9 3 6 3 7 3 4 3 4 15 20 15 20 14 21 14 21 3 5 3 5 17 22 17 22 18 23 18 23 2 16 2 16 1 16 1 16 19 25 19 25 19 26 19 26 15 24 15 24 14 24 14 24 18 27 18 27 17 27 17 0.0595 180.056 -0.1346 -180.036 -0.1135 0.0298 180.0336 0.1564 180.0464 -0.0035 -180.0077 179.9948 -0.0093 -180.0015 -0.001 0.0002 -179.9993 -180.0006 0.0 -0.0023 -180.0017 -0.0588 180.059 -180.0662 0.0517 -180.0031 -0.0036 0.0043 180.0038 180.0015 0.0032 -0.0057 -180.004 180.0001 0.0016 -0.0003 180.0011 180.0009 0.0027 0.0003 180.0021 -0.0008 -180.0009 -180.0003 -0.0004 0.0038 180.0021 180.002 0.0004 180.0008 0.0003 -0.001 -180.0015 180.0002 0.0007 -0.0012 -180.0007 -0.0012 180.0005 -180.001 0.0006 -0.0003 -180.002 180.0013 -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 = -0.0001|-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|-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 0 371.9705999999998 AuxInfo=1/0/N:19,17,18,12,13,10,11,16,7,6,15,14,9,8,2,1,5,4,3/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s6;s6;s7;s7;s1s11;s2s10;s14s15;s12;s13;s17s18;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.699712 0.000000 6.587758 5.419723 0.000000 5.705685 6.637080 2.250421 0.000000 7.054935 7.427186 2.250124 1.352617 0.000000 4.171278 4.171505 2.456405 2.561103 3.627282 0.000000 8.916408 7.580448 2.455533 3.628730 2.562959 4.878265 0.000000 5.318900 5.332708 1.413683 1.342897 2.192115 1.453094 3.597596 0.000000 7.521611 6.831850 1.413239 2.194934 1.345466 3.598531 1.451659 2.221418 0.000000 4.699975 2.858493 2.823103 3.779083 4.615529 1.406139 5.224623 2.479046 4.204025 0.000000 2.858651 4.702084 3.738915 3.057546 4.357101 1.406628 6.061010 2.465948 4.680954 2.443676 0.000000 9.396740 7.134496 2.829122 4.621567 3.784027 5.231866 1.406395 4.210009 2.481674 5.197948 6.560768 0.000000 9.943866 8.979107 3.738280 4.359203 3.059933 6.061233 1.406768 4.680013 2.465171 6.553950 7.125154 2.440089 0.000000 1.904601 4.162453 4.868573 4.450098 5.734474 2.412174 7.279979 3.738705 5.955158 2.795379 1.396026 7.623864 8.417867 0.000000 4.160867 1.905702 4.218160 4.964674 5.929356 2.411961 6.611577 3.746910 5.594025 1.395121 2.796384 6.508898 7.948000 2.401843 0.000000 2.858827 2.860661 5.085781 5.260173 6.422221 2.808510 7.539575 4.261565 6.360324 2.439492 2.440563 7.626039 8.801397 1.398480 1.398524 0.000000 10.786494 8.213091 4.224574 5.939454 4.976033 6.618040 2.421686 5.601154 3.754500 6.505877 7.954719 1.395456 2.805863 9.000419 7.772163 8.944370 0.000000 11.264306 9.849657 4.877118 5.739299 4.453806 7.288216 2.421590 5.960914 3.743835 7.627407 8.424200 2.804384 1.396405 9.679017 9.005602 9.960439 2.426181 0.000000 11.645758 9.511831 5.072192 6.408197 5.245982 7.527016 2.793482 6.345676 4.245079 7.608118 8.787798 2.422652 2.423496 9.938211 8.930076 10.025076 1.399847 1.398887 0.000000 5.794253 2.982235 2.454485 4.038579 4.576639 2.169912 4.628110 2.700449 3.859944 1.094299 3.432365 4.363972 6.015823 3.889652 2.174283 3.434092 5.601813 6.959353 6.786099 0.000000 2.983888 5.799327 4.086084 2.751952 4.104203 2.173690 6.178381 2.681522 4.735692 3.435620 1.097264 6.890475 7.075234 2.177546 3.893626 3.437742 8.279576 8.433683 8.964772 4.334277 0.000000 8.798586 6.097280 2.464712 4.585903 4.045038 4.641118 2.167206 3.871047 2.704110 4.369968 6.028462 1.091071 3.426740 6.960319 5.611644 6.808657 2.164309 3.895434 3.414789 3.439141 6.513673 0.000000 9.807958 9.481739 4.083728 4.106742 2.754428 6.177703 2.170535 4.733767 2.679621 6.882675 7.074941 3.429580 1.093511 8.429061 8.270486 8.978528 3.899357 2.167296 3.417588 6.499875 6.856973 4.327375 0.000000 2.974758 2.977073 6.153561 6.337905 7.514249 3.903086 8.602166 5.356136 7.446162 3.431049 3.432034 8.627067 9.879735 2.173131 2.173257 1.094576 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-0.44438 0.00366 -0.61511 -0.00045 -0.21724 -0.68492 -0.05541 0.11469 0.14235 0.08944 0.13589 -0.03222 -0.08706 -0.33100 -0.39223 0.86547 0.39564 -0.04914 -0.00002 0.04368 -0.02164 0.78899 0.00139 -0.16095 -0.37487 -0.00190 0.34472 0.00157 0.17524 -0.00078 0.05185 -0.39766 -0.00216 0.68352 -0.19509 0.00040 2.39092 0.65461 0.09359 -1.47084 0.01945 -0.84312 -0.00123 0.71240 0.33052 0.00087 -0.21732 -0.20457 -0.24733 -0.00039 0.07715 0.00002 -0.00863 0.06627 0.08044 -0.06479 0.00002 -0.00036 -0.06760 0.00086 -0.62290 0.00092 0.11372 -0.02230 0.00719 -1.34171 -0.64111 2.66846 0.77323 0.36827 1.13946 0.06442 0.91247 -0.00154 -1.33015 -0.83171 -0.47625 -0.09482 0.76516 0.09740 0.00557 0.60401 0.35565 -0.43329 -0.03621 -0.38923 -0.63507 0.33011 -0.91597 0.11638 -0.08639 0.13604 -0.41495 -0.01180 -0.28865 0.01049 -0.07057 2.72276 -0.30409 -0.36579 2.05132 -0.12093 2.64836 0.73863 -0.34448 -0.19301 0.09985 -2.26015 0.03398 -0.04408 -0.03177 0.01098 -0.04279 -0.04863 -0.04785 0.09350 -0.00217 -0.00041 -0.08530 -0.00604 -0.01051 0.05568 0.01428 0.05736 -0.00163 -0.01988 -0.00492 0.00539 -0.00375 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.21405 0.79530 1.09992 1.21040 1.35961 0.29440 0.38361 0.54264 0.01500 0.01744 0.01702 1.21389 0.79561 1.37373 0.93711 1.35986 0.52188 0.15930 0.54406 0.02474 0.00875 0.01725 1.13241 0.85919 0.95685 0.90801 1.00463 1.20239 1.21058 0.17445 0.37231 0.45594 1.15995 0.83000 0.90761 0.78927 0.89869 1.09249 0.87431 0.03637 0.22419 0.27929 1.15995 0.83000 0.90768 0.78956 0.90466 1.08006 0.88131 0.04650 0.21676 0.28192 1.17429 0.81386 0.75682 0.42328 0.89809 0.93302 0.80561 -0.09066 -0.28761 0.21816 1.17428 0.81386 0.75432 0.44275 0.89535 0.93534 0.81121 -0.11817 -0.25019 0.21957 1.17447 0.81372 0.79180 0.32777 0.86178 0.80942 0.85123 -0.06610 0.14510 0.21293 1.17452 0.81370 0.79690 0.32543 0.85652 0.81853 0.83568 -0.06295 0.13642 0.21195 1.17431 0.81393 0.75005 0.55656 0.93825 0.92273 0.77653 0.09206 0.07278 0.20864 1.17433 0.81394 0.75145 0.55584 0.89983 0.96508 0.76783 -0.00325 0.19264 0.19543 1.17435 0.81398 0.75280 0.55429 0.95357 0.91934 0.75355 0.12505 0.08540 0.22944 1.17436 0.81400 0.75442 0.55167 0.91838 0.95930 0.74471 0.04149 0.18471 0.21700 1.17445 0.81397 0.74559 0.67311 0.85783 0.88904 0.81732 -0.02947 -0.01730 0.27574 1.17445 0.81396 0.74577 0.66827 0.95362 0.79157 0.81928 0.01683 -0.06082 0.27369 1.17435 0.81400 0.75589 0.51045 0.95000 0.90096 0.78004 0.15588 -0.07816 0.19342 1.17438 0.81411 0.75562 0.51530 0.91934 0.94973 0.75381 -0.05191 0.15698 0.23692 1.17438 0.81411 0.75548 0.52075 0.94106 0.92926 0.75239 0.09502 0.00439 0.23802 1.17441 0.81412 0.75903 0.51663 0.94483 0.92536 0.74280 0.12370 -0.00338 0.23329 0.50846 0.21319 0.50503 0.20292 0.51498 0.22524 0.51190 0.21342 0.50794 0.21623 0.51759 0.24374 0.51730 0.24247 0.51751 0.24276 -2.3831 -3.1017 -0.0028 3.9115 -107.2946 -131.6442 -131.8288 3.7420 0.0060 -0.0140 16.2946 -8.0550 -8.2396 3.7420 0.0060 -0.0140 -376.3189 15.8101 0.0435 -103.3570 6.4442 -0.0628 -81.6268 22.4229 -0.0272 -0.0018 -9816.8392 -2368.0665 -153.2220 81.9672 0.5000 126.6878 0.1905 0.1811 0.3537 -2076.0394 -1962.6130 -442.9297 0.1135 0.0833 15.2317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.9705999999998 AuxInfo=1/0/N:19,17,18,12,13,10,11,16,7,6,15,14,9,8,2,1,5,4,3/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s6;s6;s7;s7;s1s11;s2s10;s14s15;s12;s13;s17s18;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.802954 0.000000 6.675597 5.543144 0.000000 5.662967 6.685506 2.282055 0.000000 7.094147 7.558487 2.283759 1.431767 0.000000 4.240008 4.239726 2.485906 2.520180 3.661397 0.000000 8.989353 7.789817 2.488558 3.664277 2.525245 4.925598 0.000000 5.381964 5.409858 1.416926 1.338920 2.227944 1.458022 3.610593 0.000000 7.566280 6.964535 1.421391 2.231334 1.342064 3.612789 1.456601 2.217103 0.000000 4.774749 2.912430 2.885844 3.775338 4.685988 1.420134 5.337910 2.501984 4.264607 0.000000 2.911508 4.776318 3.770760 2.980781 4.366621 1.421965 6.087638 2.477046 4.680842 2.468770 0.000000 9.565484 7.429087 2.895173 4.693019 3.783692 5.345004 1.421218 4.268752 2.506261 5.382667 6.665035 0.000000 9.967833 9.194097 3.777451 4.378704 2.994482 6.093321 1.422962 4.685117 2.480538 6.662184 7.120062 2.462268 0.000000 1.956863 4.227513 4.916032 4.382539 5.755714 2.430400 7.334803 3.756932 5.972998 2.817903 1.403930 7.766375 8.440488 0.000000 4.224221 1.958227 4.291383 4.947562 5.998375 2.430689 6.740823 3.774752 5.661511 1.406056 2.818096 6.724246 8.068153 2.417041 0.000000 2.911756 2.913043 5.160806 5.227077 6.480230 2.839590 7.649206 4.297452 6.417447 2.466473 2.466791 7.826329 8.889896 1.413536 1.411056 0.000000 10.974481 8.566826 4.304762 6.016575 4.970967 6.750098 2.449540 5.671432 3.790445 6.721780 8.074747 1.409715 2.832412 9.166994 8.028905 9.180777 0.000000 11.323498 10.127664 4.937099 5.774024 4.401030 7.352479 2.448894 5.987902 3.771775 7.778126 8.450755 2.831402 1.407864 9.740382 9.177354 10.097080 2.450995 0.000000 11.784255 9.853597 5.152678 6.473055 5.222473 7.638419 2.828998 6.404412 4.285428 7.808426 8.873948 2.448970 2.449296 10.067959 9.164918 10.231175 1.414826 1.416226 0.000000 5.867132 3.022385 2.537946 4.071536 4.676144 2.184360 4.787819 2.732847 3.956013 1.092384 3.457754 4.590136 6.180877 3.910282 2.181492 3.456543 5.862143 7.169371 7.038932 0.000000 3.036438 5.869205 4.090929 2.649481 4.079333 2.178634 6.153999 2.679078 4.699852 3.452979 1.092984 6.939826 7.010001 2.187744 3.910980 3.462680 8.335793 8.392200 8.982011 4.352634 0.000000 9.026059 6.413400 2.540916 4.676847 4.074321 4.789856 2.181683 3.954789 2.732580 4.585675 6.180056 1.094541 3.452188 7.152298 5.862657 7.052009 2.179419 3.925922 3.443424 3.688362 6.614125 0.000000 9.752202 9.632078 4.094514 4.089269 2.659047 6.157344 2.176056 4.701755 2.678338 6.935515 7.006779 3.447320 1.094561 8.381327 8.325042 8.995923 3.926829 2.185272 3.448522 6.613727 6.730447 4.346726 0.000000 3.019353 3.022002 6.228677 6.299347 7.568537 3.931779 8.716599 5.389623 7.503242 3.455851 3.455586 8.838484 9.972068 2.188133 2.186240 1.092189 10.172420 11.165471 11.260308 4.359346 4.366781 8.020684 10.087882 0.000000 11.529368 8.568308 4.949057 6.862759 5.925174 7.290291 3.441282 6.358642 4.674733 7.058028 8.668138 2.171848 3.927440 9.659774 8.279449 9.521166 1.095029 3.443791 2.180009 6.099434 9.037511 2.507498 5.021853 10.458310 0.000000 12.114222 11.189390 5.905023 6.483251 5.063293 8.260336 3.440855 6.854834 4.648443 8.775215 9.283096 3.926437 2.169816 10.609589 10.179612 11.045859 3.443415 1.095036 2.181023 8.212100 9.130446 5.020958 2.516745 12.123996 4.348970 0.000000 12.870443 10.746824 6.223458 7.564594 6.297867 8.708728 3.924343 7.493264 5.380754 8.823111 9.959275 3.440477 3.440273 11.139124 10.160006 11.262901 2.180121 2.181274 1.095346 8.009722 10.077130 4.348011 4.354358 12.278885 2.511438 2.512286 0.000000 0.3225729 0.0961505 0.0740717 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= 201 201 202 202 202 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 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= 42009 LenC2= 7245 LenP2D= 23683. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 7.62D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -748.552825045575 -748.578958470826 -0.026133425251 -748.747538553581 -0.168580082756 -748.741614548474 0.005924005107 -748.775349428710 -0.033734880235 -748.781672130650 -0.006322701940 -748.782510347995 -0.000838217346 -748.782541152741 -0.000030804745 -748.782547462258 -0.000006309518 -748.782547589224 -0.000000126966 -748.782547636489 -0.000000047265 -748.782547637919 -0.000000001429 -748.782547638127 -0.000000000209 -748.782547638156 -0.000000000029 -748.782547638157 0.000000000000 -748.782547638 15 7.281904903672e+02 -4.075730681096e+03 1.426675753615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953168. IVT= 150892 IEndB= 150892 NGot= 939524096 MDV= 703135489 LenX= 703135489 LenY= 703091784 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.37574818e-01 -1.22030492e+00 -1.12000838e-03 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 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.015137487 0.011519224 -0.000017702 0.002865403 -0.018731865 0.000011125 0.001463363 -0.006673282 0.000050387 0.049372226 0.005626268 -0.000068195 -0.049378514 0.004287861 0.000100523 -0.008763959 0.008920706 0.000026134 0.010622367 0.010556792 0.000013801 -0.006187227 -0.005285356 0.000007148 0.005776202 -0.004722245 -0.000113325 -0.009125070 -0.008408633 -0.000000630 0.000448489 0.013489683 -0.000005957 0.007290096 -0.007487435 -0.000000164 -0.002441608 0.011297025 0.000005463 -0.006279434 -0.000308013 0.000017685 -0.002628739 0.004814060 0.000001424 0.012669465 -0.006003540 -0.000015484 0.000152570 -0.010023886 0.000002474 -0.006799914 0.008345228 -0.000000028 -0.011105071 -0.005911681 -0.000010488 0.001464379 0.000480829 -0.000003020 -0.000385902 -0.002673295 0.000000667 0.001597269 -0.001011406 0.000000473 0.001493072 0.000558118 0.000000582 -0.001101086 0.000473102 0.000001818 -0.000219448 -0.003576992 -0.000000826 -0.002672612 0.001960148 -0.000003946 -0.003263803 -0.001511416 0.000000062 0.049378514 0.009603127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -748.790842068930 -748.790867926447 -0.000025857516 -748.790867293508 0.000000632938 -748.790868192309 -0.000000898801 -748.790868224783 -0.000000032474 -748.790868238325 -0.000000013542 -748.790868239411 -0.000000001086 -748.790868239469 -0.000000000058 -748.790868239491 -0.000000000023 -748.790868239 9 7.275324730938e+02 -4.051127603285e+03 1.414789689888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953168. IVT= 150892 IEndB= 150892 NGot= 939524096 MDV= 703135489 LenX= 703135489 LenY= 703091784 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.868846 -14.052708 -14.049741 -10.021911 -10.019586 -9.991802 -9.990597 -9.970188 -9.952148 -9.951997 -9.949192 -9.946142 -9.932864 -9.930423 -9.929690 -9.929064 -9.927855 -1.080309 -0.921672 -0.841805 -0.816993 -0.791774 -0.786066 -0.759578 -0.719838 -0.705614 -0.698214 -0.693540 -0.631658 -0.616130 -0.574802 -0.571099 -0.550970 -0.541728 -0.503070 -0.493420 -0.461571 -0.457237 -0.454681 -0.443483 -0.426514 -0.416931 -0.406701 -0.405866 -0.396001 -0.392671 -0.384634 -0.361569 -0.355950 -0.345164 -0.335244 -0.323799 -0.320205 -0.316225 -0.314453 -0.282769 -0.277260 -0.274243 -0.269022 -0.253065 -0.249500 -0.243972 -0.239158 -0.226232 -0.116975 -0.088264 -0.078868 -0.074659 -0.058862 -0.047381 -0.021774 -0.005832 0.025848 0.035035 0.043881 0.047910 0.051240 0.053534 0.057191 0.061118 0.079000 0.089037 0.089958 0.105459 0.116174 0.125445 0.138640 0.142724 0.145720 0.150860 0.161420 0.172154 0.175786 0.187499 0.196949 0.208174 0.225680 0.231993 0.234475 0.241895 0.248049 0.256881 0.258190 0.262312 0.274704 0.283696 0.298262 0.303902 0.314069 0.315122 0.322676 0.329184 0.332760 0.339027 0.344495 0.346127 0.347449 0.363515 0.364290 0.369470 0.372595 0.377400 0.377488 0.382969 0.386941 0.390360 0.394103 0.401039 0.410082 0.414654 0.420635 0.421653 0.437418 0.445019 0.453015 0.460524 0.465088 0.467210 0.478364 0.483581 0.507141 0.508552 0.519228 0.535259 0.535471 0.551918 0.575743 0.578043 0.588932 0.604133 0.609465 0.630703 0.632930 0.637954 0.645377 0.666258 0.688560 0.730279 0.731768 0.744566 0.778142 0.799940 0.834659 0.838674 0.883792 0.901837 0.915319 0.933636 0.946632 0.964568 0.976213 0.983798 1.014670 1.025434 1.036647 1.069155 1.108101 1.139740 1.165422 1.196288 1.233547 1.253701 1.271828 1.329755 1.342632 1.389339 1.465551 1.522737 1.741452 7.217202 8.010325 22.237348 22.338635 22.456270 22.471240 22.491095 22.533005 22.577645 22.601406 22.648558 22.655564 22.662746 22.670648 22.745248 22.753508 31.459242 31.527303 41.489626 29.114704 22.046527 22.046529 15.952284 15.952665 15.956924 15.956944 15.953732 15.954083 15.953666 15.953439 15.953382 15.954516 15.956052 15.954388 15.955801 15.955733 2.295492 2.370160 1.455018 1.649718 1.583194 0.846435 1.169816 1.406270 1.691238 1.632765 1.461720 1.761012 1.712671 1.557447 1.494170 1.721369 1.778889 1.233198 1.134265 1.519976 1.393104 1.441132 1.532965 1.598462 1.371152 1.275364 1.211286 1.228313 1.833933 0.955161 1.378735 1.008994 1.251927 1.447114 1.374685 1.884677 1.199623 0.900417 1.966075 1.079459 0.769021 0.764474 1.023091 1.141637 2.228629 1.032590 1.428021 1.694448 1.687960 1.469152 1.469348 1.391454 1.450430 1.856119 1.872516 0.552385 0.377645 0.906270 0.563225 0.671393 2.316361 0.198499 1.262971 1.701291 1.293180 1.784401 1.334810 1.161155 1.227352 1.725780 1.345949 1.407341 1.365502 1.337005 2.117358 1.457391 1.598068 1.114377 1.225372 1.201548 1.270690 1.277835 1.512484 1.445275 1.389051 1.270023 1.552522 1.868770 1.299099 1.656081 1.316966 1.323182 1.394256 1.564728 1.386513 1.649539 1.888315 1.887346 1.396688 1.863413 1.903381 1.590793 1.532857 1.451345 2.118419 1.464771 2.260048 1.491007 1.953428 2.221574 2.705760 2.127996 1.310260 2.218985 1.337032 1.947770 1.814392 1.720417 1.933889 1.460113 1.082582 1.392036 2.002875 2.292761 1.485227 2.141792 2.017502 2.258044 2.587422 2.067601 1.977825 3.101106 2.815873 2.324301 2.122362 1.906283 2.228229 2.266703 2.411960 2.326296 2.296892 2.046718 2.656522 2.195202 2.306259 2.423757 2.547218 2.764898 2.806983 2.844743 2.860982 2.988398 2.854822 2.901266 2.618636 2.926591 3.065713 3.039599 2.873184 2.636731 2.975258 2.687526 3.057173 2.663917 2.820280 3.047558 3.071145 3.400270 2.918336 2.895258 4.082300 5.473650 3.309531 3.497005 57.404616 57.407164 57.407876 57.408148 57.392266 57.405551 57.401206 57.404136 57.393623 57.395692 57.395891 57.395311 57.380596 57.380780 80.089069 80.044088 105.842773 7.275324730938D+02 PT1377.700S 2018-02-20T16:56:36.000+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 Br O N N C C C C C C C C C C C C C C H H H H H H H H 0.050613 0.043820 -0.276763 -0.092178 -0.098377 0.355142 0.321685 0.077864 0.093307 -0.305851 -0.313126 -0.361777 -0.360032 -0.200270 -0.196626 -0.156824 -0.224291 -0.224872 -0.230786 0.278355 0.292053 0.259777 0.274685 0.275835 0.238674 0.240233 0.239729 0.00000 -9.99180 -9.99060 -9.97019 -9.95215 -9.95200 -9.94919 -9.94614 -9.93286 -9.93042 -9.92969 -9.92906 -9.92785 -1.08031 -0.92167 -0.84181 -0.81699 -0.79177 -0.78607 -0.75958 -0.71984 -0.70561 -0.69821 -0.69354 -0.63166 -0.61613 -0.57480 -0.57110 -0.55097 -0.54173 -0.50307 -0.49342 -0.46157 -0.45724 -0.45468 -0.44348 -0.42651 -0.41693 -0.40670 -0.40587 -0.39600 -0.39267 -0.38463 -0.36157 -0.35595 -0.34516 -0.33524 -0.32380 -0.32021 -0.31622 -0.31445 -0.28277 -0.27726 -0.27424 -0.26902 -0.25306 -0.24950 -0.24397 -0.23916 -0.22623 -0.11698 -0.08826 -0.07887 -0.07466 -0.05886 -0.04738 -0.02177 -0.00583 0.02585 0.03503 0.04388 0.04791 0.05124 0.05353 0.05719 0.06112 0.07900 0.08904 0.08996 0.10546 0.11617 0.12544 0.13864 0.14272 0.14572 0.15086 0.16142 0.17215 0.17579 0.18750 0.19695 0.20817 0.22568 0.23199 0.23447 0.24190 0.24805 0.25688 0.25819 0.26231 0.27470 0.28370 0.29826 0.30390 0.31407 0.31512 0.32268 0.32918 0.33276 0.33903 0.34450 0.34613 0.34745 0.36352 0.36429 0.36947 0.37259 0.37740 0.37749 0.38297 0.38694 0.39036 0.39410 0.40104 0.41008 0.41465 0.42063 0.42165 0.43742 0.44502 0.45302 0.46052 0.46509 0.46721 0.47836 0.48358 0.50714 0.50855 0.51923 0.53526 0.53547 0.55192 0.57574 0.57804 0.58893 0.60413 0.60946 0.63070 0.63293 0.63795 0.64538 0.66626 0.68856 0.73028 0.73177 0.74457 0.77814 0.79994 0.83466 0.83867 0.88379 0.90184 0.91532 0.93364 0.94663 0.96457 0.97621 0.98380 1.01467 1.02543 1.03665 1.06915 1.10810 1.13974 1.16542 1.19629 1.23355 1.25370 1.27183 1.32976 1.34263 1.38934 1.46555 1.52274 1.74145 7.21720 8.01033 22.23735 22.33864 22.45627 22.47124 22.49109 22.53301 22.57765 22.60141 22.64856 22.65556 22.66275 22.67065 22.74525 22.75351 31.45924 31.52730 41.48963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.86885 -14.05271 -14.04974 -10.02191 -10.01959 -9.99180 -9.99060 -9.97019 -9.95215 -9.95200 -9.94919 -9.94614 -9.93286 -9.93042 -9.92969 -9.92906 -9.92785 -1.08031 -0.92167 -0.84181 -0.81699 -0.79177 -0.78607 -0.75958 -0.71984 -0.70561 -0.69821 -0.69354 -0.63166 -0.61613 -0.57480 -0.57110 -0.55097 -0.54173 -0.50307 -0.49342 -0.46157 -0.45724 -0.45468 -0.44348 -0.42651 -0.41693 -0.40670 -0.40587 -0.39600 -0.39267 -0.38463 -0.36157 -0.35595 -0.34516 -0.33524 -0.32380 -0.32021 -0.31622 -0.31445 -0.28277 -0.27726 -0.27424 -0.26902 -0.25306 -0.24950 -0.24397 -0.23916 -0.22623 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.21545 0.78942 1.11195 1.18503 1.35985 0.32030 0.37714 0.55045 0.01563 0.01671 0.01793 1.21531 0.78931 1.36387 0.93375 1.36004 0.52437 0.17593 0.55181 0.02458 0.00881 0.01816 1.13244 0.85916 0.95880 0.90862 0.99411 1.19366 1.22117 0.17320 0.36739 0.45656 1.16010 0.82987 0.91425 0.82548 0.86960 1.07414 0.87032 0.07255 0.21824 0.28704 1.16010 0.82987 0.91474 0.82525 0.87162 1.06371 0.87803 0.07912 0.21276 0.28997 1.17432 0.81387 0.75500 0.45136 0.89037 0.92671 0.80268 -0.08186 -0.27203 0.22264 1.17430 0.81388 0.75233 0.46900 0.88638 0.93080 0.80778 -0.11456 -0.24175 0.22313 1.17447 0.81375 0.79212 0.31859 0.86402 0.81505 0.84338 -0.07654 0.12499 0.21233 1.17452 0.81372 0.79686 0.32065 0.85902 0.82036 0.82920 -0.07227 0.11837 0.21314 1.17434 0.81395 0.75099 0.56529 0.93137 0.92126 0.77176 0.08834 0.07871 0.21282 1.17435 0.81395 0.75296 0.56281 0.89390 0.96508 0.76273 -0.01628 0.18696 0.19739 1.17438 0.81400 0.75267 0.56650 0.94534 0.91485 0.74882 0.11939 0.09136 0.23376 1.17439 0.81401 0.75492 0.56140 0.91193 0.95501 0.74006 0.03392 0.17996 0.21935 1.17452 0.81397 0.74616 0.68259 0.84988 0.86555 0.81171 -0.01644 -0.01049 0.27180 1.17452 0.81397 0.74713 0.67204 0.94206 0.77107 0.81379 0.00411 -0.02542 0.26958 1.17438 0.81402 0.75725 0.52377 0.95169 0.89043 0.77495 0.16352 -0.08348 0.19928 1.17441 0.81414 0.75561 0.52527 0.91128 0.94399 0.75057 -0.04491 0.14915 0.24067 1.17441 0.81414 0.75522 0.53232 0.93396 0.92324 0.74891 0.08537 0.01372 0.24167 1.17444 0.81415 0.75895 0.53003 0.94029 0.91605 0.73772 0.12598 -0.00655 0.23704 0.50868 0.21296 0.50569 0.19696 0.51343 0.23111 0.51093 0.21350 0.50797 0.21260 0.51504 0.24973 0.51486 0.24786 0.51495 0.24817 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 Br O N N C C C C C C C C C C C C C C H H H H H H H H 0.040155 0.034059 -0.265102 -0.121568 -0.125178 0.316941 0.298700 0.117842 0.126416 -0.308830 -0.293862 -0.361084 -0.344944 -0.189251 -0.182838 -0.165809 -0.220181 -0.222951 -0.228092 0.278366 0.297346 0.255461 0.275576 0.279423 0.235234 0.237283 0.236889 0.00000 -1.02139780e+00 -1.17913053e+00 -7.34150799e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5961 -2.9971 -0.0019 3.9651 -107.5493 -131.4041 -132.5475 3.6827 0.0046 -0.0020 16.2844 -7.5705 -8.7139 3.6827 0.0046 -0.0020 -396.6414 18.9750 0.0355 -110.4135 5.8847 -0.0315 -85.2191 21.9071 -0.0032 -0.0077 -10154.5659 -2401.0297 -154.9278 78.2258 0.0845 121.3011 0.4007 -0.0395 0.5001 -2148.8746 -2039.5302 -453.4093 0.1542 0.0198 13.8536 0 -748.7908682 7.35E-9 8.389E-5 12.1070161,-5.6284625,-6.4785536,2.73802,0.0034175,-0.0014548 C01 [X(C14H8Br2N2O1)] -1.0213978 -1.1791305 -0.0007342 @ -0.000000634 0.000009575 -0.000000131 0.000007614 0.000001870 -0.000000190 0.000062086 -0.000062976 -0.000197200 -0.000082418 -0.000037796 0.000141422 0.000081974 -0.000095940 -0.000279668 -0.000000350 0.000028622 -0.000007612 0.000004934 0.000023960 0.000023357 0.000210835 0.000082934 0.000033846 -0.000279100 0.000192379 0.000301813 -0.000041791 0.000013435 -0.000001615 -0.000154084 -0.000021998 0.000005358 0.000044787 -0.000064326 -0.000007447 0.000094072 0.000004801 -0.000014886 0.000206028 0.000068577 -0.000005003 0.000048490 -0.000158895 0.000004033 -0.000089185 0.000054991 0.000000014 0.000013632 -0.000031862 -0.000000572 -0.000084179 0.000015879 0.000004385 -0.000044514 -0.000002247 0.000001001 0.000010267 0.000002733 -0.000000764 0.000023680 0.000004572 0.000002180 -0.000006572 -0.000002117 -0.000000691 -0.000018446 0.000003978 -0.000001505 0.000019001 0.000002740 0.000000372 -0.000000960 -0.000022194 0.000000479 -0.000009555 0.000004285 0.000000817 -0.000015611 -0.000014979 -0.000001794 371.9705999999998 AuxInfo=1/0/N:19,17,18,12,13,10,11,16,7,6,15,14,9,8,2,1,5,4,3/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s6;s6;s7;s7;s1s11;s2s10;s14s15;s12;s13;s17s18;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000259773 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H8Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.9705999999998 0 1 AuxInfo=1/0/N:19,17,18,12,13,10,11,16,7,6,15,14,9,8,2,1,5,4,3/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s6;s6;s7;s7;s1s11;s2s10;s14s15;s12;s13;s17s18;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18215.inp" -scrdir="/scratch/" chk=000259773-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 000259773 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000302 0.000084 0.004002 0.001110 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.592416e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1160.0145952132 208 478 208 64 64 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 0 371.9705999999998 AuxInfo=1/0/N:19,17,18,12,13,10,11,16,7,6,15,14,9,8,2,1,5,4,3/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s6;s6;s7;s7;s1s11;s2s10;s14s15;s12;s13;s17s18;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.802954 0.000000 6.675597 5.543145 0.000000 5.662967 6.685506 2.282055 0.000000 7.094147 7.558487 2.283759 1.431767 0.000000 4.240008 4.239726 2.485906 2.520180 3.661397 0.000000 8.989353 7.789817 2.488558 3.664277 2.525245 4.925597 0.000000 5.381964 5.409858 1.416926 1.338920 2.227944 1.458022 3.610592 0.000000 7.566280 6.964535 1.421391 2.231334 1.342064 3.612789 1.456600 2.217103 0.000000 4.774750 2.912430 2.885845 3.775338 4.685988 1.420134 5.337909 2.501985 4.264608 0.000000 2.911509 4.776318 3.770760 2.980780 4.366621 1.421965 6.087637 2.477046 4.680842 2.468770 0.000000 9.565484 7.429087 2.895172 4.693019 3.783691 5.345003 1.421218 4.268751 2.506261 5.382667 6.665035 0.000000 9.967832 9.194097 3.777450 4.378704 2.994482 6.093320 1.422961 4.685116 2.480537 6.662183 7.120061 2.462268 0.000000 1.956863 4.227512 4.916033 4.382539 5.755714 2.430400 7.334802 3.756932 5.972998 2.817903 1.403930 7.766375 8.440487 0.000000 4.224221 1.958227 4.291383 4.947562 5.998375 2.430689 6.740823 3.774752 5.661512 1.406056 2.818096 6.724246 8.068153 2.417040 0.000000 2.911756 2.913043 5.160807 5.227077 6.480230 2.839590 7.649206 4.297452 6.417448 2.466473 2.466791 7.826329 8.889895 1.413536 1.411055 0.000000 10.974481 8.566826 4.304761 6.016575 4.970967 6.750097 2.449540 5.671431 3.790445 6.721780 8.074746 1.409715 2.832411 9.166994 8.028905 9.180777 0.000000 11.323498 10.127664 4.937098 5.774024 4.401030 7.352479 2.448894 5.987902 3.771775 7.778126 8.450754 2.831402 1.407864 9.740382 9.177354 10.097080 2.450996 0.000000 11.784254 9.853597 5.152678 6.473055 5.222472 7.638418 2.828998 6.404411 4.285428 7.808426 8.873947 2.448969 2.449296 10.067958 9.164918 10.231174 1.414826 1.416226 0.000000 5.867132 3.022385 2.537946 4.071536 4.676144 2.184359 4.787819 2.732846 3.956014 1.092383 3.457753 4.590136 6.180876 3.910282 2.181492 3.456542 5.862143 7.169371 7.038932 0.000000 3.036437 5.869204 4.090929 2.649481 4.079333 2.178634 6.153999 2.679079 4.699852 3.452979 1.092984 6.939826 7.010001 2.187744 3.910979 3.462679 8.335793 8.392200 8.982010 4.352634 0.000000 9.026059 6.413400 2.540916 4.676847 4.074321 4.789855 2.181684 3.954788 2.732580 4.585674 6.180055 1.094542 3.452188 7.152298 5.862657 7.052008 2.179419 3.925922 3.443424 3.688362 6.614126 0.000000 9.752201 9.632078 4.094513 4.089269 2.659047 6.157343 2.176057 4.701755 2.678338 6.935515 7.006778 3.447320 1.094562 8.381327 8.325042 8.995923 3.926830 2.185272 3.448523 6.613727 6.730447 4.346726 0.000000 3.019353 3.022002 6.228677 6.299346 7.568537 3.931779 8.716599 5.389623 7.503242 3.455852 3.455587 8.838484 9.972067 2.188133 2.186239 1.092189 10.172420 11.165471 11.260307 4.359345 4.366780 8.020684 10.087882 0.000000 11.529367 8.568308 4.949056 6.862759 5.925173 7.290290 3.441281 6.358641 4.674732 7.058027 8.668137 2.171848 3.927439 9.659773 8.279449 9.521166 1.095029 3.443791 2.180009 6.099433 9.037510 2.507497 5.021853 10.458309 0.000000 12.114222 11.189390 5.905022 6.483251 5.063293 8.260336 3.440856 6.854834 4.648442 8.775215 9.283096 3.926437 2.169817 10.609589 10.179612 11.045859 3.443415 1.095036 2.181022 8.212100 9.130447 5.020958 2.516746 12.123995 4.348970 0.000000 12.870443 10.746824 6.223457 7.564593 6.297867 8.708728 3.924344 7.493263 5.380754 8.823110 9.959275 3.440477 3.440273 11.139124 10.160006 11.262901 2.180121 2.181274 1.095346 8.009722 10.077130 4.348012 4.354358 12.278885 2.511438 2.512285 0.000000 C14H8Br2N2O 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 0 371.9705999999998 AuxInfo=1/0/N:19,17,18,12,13,10,11,16,7,6,15,14,9,8,2,1,5,4,3/E:(2,3)(4,5)(6,7)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;;s3s4s6;s3s5s7;s6;s6;s7;s7;s1s11;s2s10;s14s15;s12;s13;s17s18;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3225730 0.0961505 0.0740717 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= 42009 LenC2= 7245 LenP2D= 23683. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 7.62D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -748.577750479461 -748.601044176743 -0.023293697282 -748.756815496431 -0.155771319688 -748.749734309153 0.007081187279 -748.782557075937 -0.032822766785 -748.790055915109 -0.007498839172 -748.790829722899 -0.000773807790 -748.790858517035 -0.000028794136 -748.790865237200 -0.000006720164 -748.790865379216 -0.000000142016 -748.790865432530 -0.000000053313 -748.790865435365 -0.000000002836 -748.790865435623 -0.000000000258 -748.790865435642 -0.000000000019 -748.790865435647 -0.000000000005 -748.790865436 15 7.275324856825e+02 -4.051127672619e+03 1.414789726288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953504. IVT= 151228 IEndB= 151228 NGot= 402653184 MDV= 166264241 LenX= 166264241 LenY= 166220536 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= 21736 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= 402652702 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810674. 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= 21736 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. 83 vectors produced by pass 0 Test12= 1.10D-14 1.19D-09 XBig12= 9.31D+02 2.44D+01. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.10D-14 1.19D-09 XBig12= 2.53D+02 3.10D+00. 81 vectors produced by pass 2 Test12= 1.10D-14 1.19D-09 XBig12= 1.82D+00 2.58D-01. 81 vectors produced by pass 3 Test12= 1.10D-14 1.19D-09 XBig12= 1.95D-03 7.12D-03. 74 vectors produced by pass 4 Test12= 1.10D-14 1.19D-09 XBig12= 6.16D-07 1.30D-04. 20 vectors produced by pass 5 Test12= 1.10D-14 1.19D-09 XBig12= 7.40D-11 1.04D-06. 2 vectors produced by pass 6 Test12= 1.10D-14 1.19D-09 XBig12= 9.62D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 7.66D-15 Solved reduced A of dimension 422 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.555 -13.670 236.081 -0.003 0.032 69.893 616.948 -23.570 511.205 -0.012 0.117 103.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1647.800S 2018-02-20T17:03:42.000+01:00 -18.86885 -14.05271 -14.04974 -10.02191 -10.01959 -9.99180 -9.99060 -9.97019 -9.95215 -9.95200 -9.94919 -9.94614 -9.93286 -9.93042 -9.92969 -9.92906 -9.92786 -1.08031 -0.92167 -0.84180 -0.81699 -0.79177 -0.78607 -0.75958 -0.71984 -0.70561 -0.69821 -0.69354 -0.63166 -0.61613 -0.57480 -0.57110 -0.55097 -0.54173 -0.50307 -0.49342 -0.46157 -0.45724 -0.45468 -0.44348 -0.42651 -0.41693 -0.40670 -0.40587 -0.39600 -0.39267 -0.38463 -0.36157 -0.35595 -0.34516 -0.33524 -0.32380 -0.32021 -0.31623 -0.31445 -0.28277 -0.27726 -0.27424 -0.26902 -0.25306 -0.24950 -0.24397 -0.23916 -0.22623 -0.11698 -0.08826 -0.07887 -0.07466 -0.05886 -0.04738 -0.02177 -0.00583 0.02585 0.03504 0.04388 0.04791 0.05124 0.05353 0.05719 0.06112 0.07900 0.08904 0.08996 0.10546 0.11617 0.12544 0.13864 0.14272 0.14572 0.15086 0.16142 0.17215 0.17579 0.18750 0.19695 0.20817 0.22568 0.23200 0.23447 0.24190 0.24805 0.25688 0.25819 0.26231 0.27470 0.28370 0.29826 0.30390 0.31407 0.31512 0.32268 0.32918 0.33276 0.33903 0.34450 0.34613 0.34745 0.36351 0.36429 0.36947 0.37260 0.37740 0.37749 0.38297 0.38694 0.39036 0.39410 0.40104 0.41008 0.41465 0.42064 0.42165 0.43742 0.44502 0.45301 0.46052 0.46509 0.46721 0.47836 0.48358 0.50714 0.50855 0.51923 0.53526 0.53547 0.55192 0.57574 0.57804 0.58893 0.60413 0.60947 0.63070 0.63293 0.63795 0.64538 0.66626 0.68856 0.73028 0.73177 0.74457 0.77814 0.79994 0.83466 0.83867 0.88379 0.90184 0.91532 0.93363 0.94663 0.96457 0.97621 0.98380 1.01467 1.02543 1.03665 1.06915 1.10810 1.13974 1.16542 1.19629 1.23355 1.25370 1.27183 1.32975 1.34263 1.38934 1.46555 1.52274 1.74145 7.21720 8.01033 22.23735 22.33864 22.45627 22.47124 22.49110 22.53301 22.57765 22.60141 22.64856 22.65556 22.66275 22.67065 22.74525 22.75351 31.45924 31.52730 41.48963 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 Br O N N C C C C C C C C C C C C C C H H H H H H H H 0.040158 0.034057 -0.265103 -0.121569 -0.125178 0.316941 0.298704 0.117847 0.126411 -0.308824 -0.293867 -0.361084 -0.344945 -0.189251 -0.182841 -0.165806 -0.220180 -0.222950 -0.228093 0.278364 0.297346 0.255460 0.275576 0.279422 0.235234 0.237282 0.236889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br O N N C C C C C C C C C C C C C C 0.040158 0.034057 -0.265103 -0.121569 -0.125178 0.316941 0.298704 0.117847 0.126411 -0.030460 0.003479 -0.105624 -0.069369 -0.189251 -0.182841 0.113615 0.015053 0.014332 0.008796 0.00000 -1.02587908e+00 1.17522274e+00 1.38909869e-03 3.74554910e+02 -1.36696215e+01 2.36081140e+02 -3.35259436e-03 3.17236901e-02 6.98927828e+01 -4.7204 -4.2719 -0.0006 -0.0006 -0.0002 0.9231 18.4922 35.6663 36.6243 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 18.4517 35.6638 36.6083 80.9371 102.3280 103.1733 112.2288 149.5943 185.3199 195.6329 233.7789 245.9082 302.3800 320.7221 346.0568 396.7007 400.6163 419.7446 485.7806 509.2835 526.4674 534.2886 613.0417 662.7970 675.4398 678.9103 697.4442 704.4953 711.9206 742.9898 781.7475 859.4768 878.9549 884.1523 900.0930 903.6261 921.8422 943.8039 955.1193 971.7301 988.9274 990.8622 990.9372 1007.8153 1026.8598 1062.3107 1087.6366 1099.0783 1105.3574 1176.5996 1190.0017 1199.2810 1262.0052 1271.0319 1325.5394 1367.4026 1384.2111 1385.6573 1411.9752 1434.1502 1450.9075 1508.6511 1529.5295 1550.0813 1586.7720 1595.7186 1616.6078 3135.2146 3145.7328 3157.1398 3166.5522 3175.6669 3179.6891 3184.6883 3188.1502 6.9968 4.7695 9.5511 10.6244 14.8005 7.1711 10.2365 5.8549 4.4533 11.4996 5.3865 11.3529 8.5421 6.4878 7.8092 8.4847 2.8207 6.2728 3.7919 5.2915 7.4963 5.7481 6.4755 6.2420 2.9951 6.8290 2.0477 3.7762 10.2456 10.3289 1.8950 1.2483 1.4958 14.1610 13.6273 1.4304 1.4399 1.4144 11.0573 7.0971 6.3957 7.9189 1.3857 1.3340 2.3579 3.8903 1.7203 1.9805 1.5894 1.0559 1.1572 3.9603 1.3517 3.0849 1.3639 6.9640 3.2556 8.2648 2.9726 2.5014 2.4626 7.8969 5.9046 7.7718 6.2286 6.8568 6.0217 1.0856 1.0887 1.0931 1.0967 1.1014 1.0935 1.0931 1.0939 0.0014 0.0036 0.0075 0.0410 0.0913 0.0450 0.0760 0.0772 0.0901 0.2593 0.1734 0.4045 0.4602 0.3932 0.5510 0.7867 0.2667 0.6511 0.5272 0.8086 1.2242 0.9668 1.4339 1.6156 0.8051 1.8545 0.5869 1.1042 3.0595 3.3595 0.6823 0.5433 0.6809 6.5223 6.5048 0.6882 0.7209 0.7423 5.9431 3.9484 3.6853 4.5808 0.8017 0.7983 1.4649 2.5866 1.1990 1.4096 1.1442 0.8612 0.9655 3.3560 1.2684 2.9364 1.4120 7.6719 3.6753 9.3496 3.4917 3.0313 3.0544 10.5897 8.1387 11.0022 9.2400 10.2869 9.2721 6.2869 6.3473 6.4193 6.4791 6.5445 6.5138 6.5321 6.5508 1.0660 0.1369 0.3116 2.0339 0.0680 0.0625 0.2537 0.3280 0.0477 0.6350 0.0289 0.3755 2.2770 0.2278 4.3266 0.2066 0.0001 4.0851 2.6655 0.0003 2.8236 6.5804 0.0026 16.8100 0.6652 3.0019 31.4308 62.6270 92.1072 65.6795 41.2915 0.0965 24.9086 6.1854 37.5093 7.7187 12.0760 6.2562 2.2276 7.0415 1.3737 7.7390 0.0541 0.3312 12.1681 17.6556 6.8095 9.9502 10.4158 0.0795 11.7160 1.1244 1.9747 12.8446 0.9437 11.8119 93.4090 1.5032 65.4713 84.5857 64.8003 60.3858 44.5127 108.6366 1.0190 55.7506 9.1175 0.2738 7.1753 16.1626 11.8461 20.4728 3.0351 0.3969 1.0809 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.24 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 -0.14 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 0.22 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.33 0.00 0.00 -0.02 0.00 0.00 0.22 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