Gaussian 09 GINC-KIMIK2075 CBGUSER 000216180 EM64L-G09RevD.01 22-Nov-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 255.45539999999988 0 1 AuxInfo=1/0/N:9,10,8,7,11,12,6,13,1,2,4,5,3/CRV:1.3,2.3,4.3,5.3,6.3,8.3/rA:23BrClONNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s6;s4s6;s7;s7;s1s9;s2s10;s5s11s12;s6;s8;s8;s9;s10;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23222.inp" -scrdir="/scratch/" chk=000216180.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 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 (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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 11 12 6 19 8 20 21 13 22 23 7 8 14 9 10 15 16 11 17 12 18 13 13 1.897 1.7214 1.4388 0.9886 1.4896 1.0155 1.0156 1.3914 1.0107 1.011 1.5105 1.5495 1.1152 1.4045 1.4009 1.1139 1.1094 1.3879 1.0978 1.3925 1.0918 1.4172 1.4165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 20 13 13 22 3 3 3 7 7 8 6 6 9 4 4 4 6 6 15 7 7 11 7 7 12 1 1 9 2 2 10 5 5 11 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 21 21 22 23 23 7 8 14 8 14 14 9 10 10 6 15 16 15 16 16 11 17 17 12 18 18 9 13 13 10 13 13 11 12 12 109.2436 110.5592 110.8204 107.2057 118.2601 119.5765 113.5967 106.2248 109.8442 106.9846 110.8092 111.3891 111.379 120.2039 119.8548 119.9413 107.8691 109.279 114.2403 108.6686 110.1571 106.5122 119.5596 119.1301 121.3073 119.929 120.5441 119.5264 121.5124 116.4185 122.0641 118.9077 119.5136 121.5785 119.9079 123.0451 116.9243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 21 21 21 22 22 23 23 3 3 8 8 14 14 3 3 3 7 7 7 14 14 14 6 6 10 10 6 6 9 9 7 7 17 17 7 7 18 18 1 1 9 9 2 2 10 10 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 8 8 8 8 8 8 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 8 14 6 15 16 6 15 16 11 12 11 12 9 10 9 10 9 10 4 15 16 4 15 16 4 15 16 11 17 11 17 12 18 12 18 1 13 1 13 2 13 2 13 5 12 5 12 5 11 5 11 -165.5532 -45.661 75.3668 -160.0211 -42.0474 77.143 81.2528 -160.7734 -41.583 -168.9341 15.2202 -23.0778 161.0765 20.8153 -159.1198 -98.447 81.6178 136.9647 -42.9705 66.3674 -51.9982 -168.3322 -176.572 65.0624 -51.2716 -51.978 -170.3436 73.3224 179.5179 -1.1058 -0.547 178.8293 -179.5447 0.7239 0.52 -179.2114 -179.0588 0.0996 1.5789 -179.2626 -179.9146 -0.0433 -0.1804 179.6909 3.4641 179.5588 -175.7348 0.3599 -4.5559 179.4828 175.5736 -0.3877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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 23 23 23 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= 5151 NPrTT= 25263 LenC2= 4766 LenP2D= 16119. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 4.33D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00613 0.00628 0.01414 0.01479 0.01795 0.01850 0.01929 0.02017 0.02055 0.02093 0.02105 0.02136 0.02159 0.02321 0.02743 0.04727 0.05134 0.05782 0.06121 0.07987 0.08732 0.12396 0.13992 0.15894 0.15987 0.16000 0.16000 0.16083 0.16990 0.17365 0.19210 0.19409 0.21219 0.23330 0.23787 0.24313 0.24999 0.25033 0.25456 0.28604 0.29180 0.31838 0.32094 0.32256 0.32630 0.33327 0.34064 0.34609 0.38140 0.40934 0.41233 0.42565 0.44386 0.45083 0.45307 0.45730 0.45846 0.45937 0.46491 0.47457 0.48396 0.49811 RFO step: Lambda=-8.86625321D-07. 1 2 0.00061815 0.00000048 0.00000079 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.72826 3.47194 2.75039 1.91026 2.80276 1.93392 1.93799 2.61268 1.92150 1.92146 2.87180 2.96129 2.10682 2.67396 2.67625 2.08731 2.09758 2.64944 2.06504 2.64669 2.06951 2.70032 2.69580 1.79134 2.00664 2.00168 1.95159 2.09054 2.09612 2.09637 1.92620 1.87369 1.91994 1.94839 1.90341 1.89179 2.10408 2.10363 2.07487 1.88701 1.88526 1.99575 1.88842 1.92176 1.88278 2.09426 2.06692 2.12172 2.08865 2.11008 2.08440 2.07307 2.05932 2.15075 2.07632 2.04862 2.15820 2.15192 2.13169 1.99955 -2.64948 -0.52242 1.53264 -2.55614 -0.51637 1.57972 1.42834 -2.81507 -0.71898 -3.13147 0.00261 -0.00817 3.12591 0.35561 -2.82377 -1.72670 1.37710 2.46657 -0.71281 0.75213 -1.28560 2.94378 2.86527 0.82754 -1.22626 -1.32116 2.92430 0.87049 3.09308 -0.07368 -0.01134 3.10509 -3.09007 0.06241 0.01436 -3.11635 3.13369 0.00228 0.01807 -3.11334 -3.13976 -0.00865 -0.00889 3.12222 0.00670 -3.12790 3.13819 0.00359 -0.00379 3.13090 -3.13506 -0.00037 -0.00001 -0.00011 0.00016 0.00032 -0.00007 -0.00010 -0.00012 0.00018 -0.00003 0.00001 0.00002 0.00003 0.00005 0.00004 -0.00009 -0.00003 -0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00018 0.00007 0.00032 0.00006 -0.00004 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00007 0.00000 -0.00007 -0.00005 0.00004 0.00002 -0.00022 0.00003 0.00007 0.00002 0.00011 -0.00001 -0.00005 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00005 0.00000 0.00005 0.00000 0.00002 -0.00003 -0.00003 0.00003 0.00000 -0.00004 0.00004 -0.00006 0.00005 -0.00003 0.00003 0.00003 -0.00005 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00005 0.00001 -0.00005 -0.00002 0.00005 -0.00001 -0.00002 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00024 0.00024 -0.00015 -0.00007 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00005 -0.00040 0.00005 0.00001 0.00002 0.00002 0.00006 -0.00001 -0.00003 -0.00009 -0.00004 0.00003 0.00000 0.00050 0.00008 -0.00023 0.00004 -0.00005 -0.00002 0.00004 -0.00007 -0.00014 -0.00015 0.00026 0.00021 -0.00013 0.00007 -0.00004 -0.00003 -0.00030 -0.00001 0.00028 -0.00005 0.00004 0.00003 0.00000 0.00002 -0.00002 -0.00006 0.00001 0.00005 -0.00004 -0.00003 0.00007 -0.00009 -0.00008 0.00017 0.00009 0.00007 -0.00016 -0.00066 -0.00047 -0.00078 -0.00087 -0.00110 -0.00089 -0.00078 -0.00100 -0.00079 0.00060 0.00075 -0.00075 -0.00060 -0.00004 0.00009 0.00002 0.00014 -0.00013 -0.00001 0.00017 0.00037 0.00034 0.00015 0.00035 0.00032 0.00049 0.00069 0.00066 0.00017 0.00021 0.00005 0.00009 -0.00015 -0.00013 -0.00002 -0.00001 -0.00003 -0.00009 -0.00007 -0.00013 0.00005 0.00004 0.00003 0.00002 0.00018 0.00004 0.00024 0.00010 -0.00022 -0.00008 -0.00021 -0.00008 -0.00013 -0.00072 -0.00005 0.00078 -0.00001 -0.00017 -0.00019 0.00041 -0.00002 0.00005 0.00006 0.00085 0.00009 0.00005 -0.00022 -0.00010 -0.00017 0.00002 0.00000 0.00007 0.00009 -0.00050 0.00006 0.00078 0.00034 0.00032 0.00003 0.00014 -0.00017 0.00002 0.00032 0.00022 0.00036 0.00011 -0.00033 -0.00069 -0.00037 0.00021 0.00015 -0.00048 -0.00025 -0.00030 -0.00014 0.00071 0.00046 -0.00028 0.00012 0.00016 0.00013 0.00009 -0.00023 -0.00016 0.00006 0.00010 0.00023 0.00017 -0.00040 -0.00022 -0.00007 0.00030 -0.00081 -0.00034 -0.00084 0.00267 0.00212 0.00232 0.00195 0.00140 0.00160 -0.00014 0.00003 -0.00056 -0.00039 0.00021 -0.00019 -0.00036 -0.00075 0.00064 0.00024 -0.00058 0.00005 -0.00081 0.00004 0.00067 -0.00020 -0.00075 -0.00012 -0.00099 -0.00045 -0.00032 -0.00006 0.00007 0.00045 0.00065 0.00005 0.00025 -0.00013 -0.00004 -0.00026 -0.00018 0.00019 0.00008 -0.00001 -0.00013 0.00040 0.00024 0.00031 0.00015 -0.00044 -0.00028 -0.00033 -0.00017 -0.00011 -0.00049 0.00019 0.00063 -0.00008 -0.00021 -0.00022 0.00037 -0.00005 0.00002 0.00001 0.00045 0.00014 0.00007 -0.00020 -0.00008 -0.00011 0.00001 -0.00003 -0.00002 0.00005 -0.00047 0.00006 0.00128 0.00041 0.00009 0.00007 0.00009 -0.00019 0.00007 0.00025 0.00008 0.00021 0.00038 -0.00012 -0.00081 -0.00030 0.00017 0.00012 -0.00078 -0.00027 -0.00002 -0.00019 0.00075 0.00049 -0.00027 0.00014 0.00014 0.00008 0.00010 -0.00018 -0.00020 0.00003 0.00017 0.00014 0.00009 -0.00023 -0.00013 0.00000 0.00013 -0.00147 -0.00081 -0.00162 0.00180 0.00102 0.00144 0.00118 0.00039 0.00081 0.00046 0.00078 -0.00131 -0.00098 0.00017 -0.00010 -0.00034 -0.00061 0.00051 0.00024 -0.00041 0.00042 -0.00047 0.00018 0.00101 0.00012 -0.00026 0.00057 -0.00032 -0.00028 -0.00010 -0.00001 0.00016 0.00030 0.00052 0.00002 0.00025 -0.00016 -0.00013 -0.00034 -0.00031 0.00024 0.00012 0.00002 -0.00010 0.00058 0.00027 0.00055 0.00025 -0.00066 -0.00036 -0.00054 -0.00024 3.72815 3.47145 2.75058 1.91089 2.80268 1.93371 1.93777 2.61305 1.92145 1.92149 2.87181 2.96175 2.10696 2.67403 2.67605 2.08723 2.09746 2.64945 2.06501 2.64667 2.06956 2.69985 2.69586 1.79263 2.00706 2.00177 1.95166 2.09063 2.09594 2.09644 1.92646 1.87377 1.92015 1.94876 1.90329 1.89098 2.10378 2.10380 2.07499 1.88623 1.88500 1.99573 1.88823 1.92251 1.88326 2.09399 2.06705 2.12186 2.08873 2.11019 2.08422 2.07287 2.05935 2.15092 2.07646 2.04871 2.15797 2.15179 2.13169 1.99968 -2.65095 -0.52324 1.53102 -2.55434 -0.51535 1.58116 1.42952 -2.81468 -0.71817 -3.13102 0.00339 -0.00948 3.12493 0.35578 -2.82388 -1.72704 1.37649 2.46708 -0.71257 0.75172 -1.28517 2.94331 2.86545 0.82856 -1.22614 -1.32143 2.92487 0.87017 3.09280 -0.07378 -0.01135 3.10525 -3.08977 0.06293 0.01438 -3.11611 3.13354 0.00215 0.01774 -3.11365 -3.13953 -0.00853 -0.00887 3.12212 0.00728 -3.12762 3.13874 0.00384 -0.00445 3.13054 -3.13560 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000066 0.003451 0.000618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.457072e-07 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 11 12 6 19 8 20 21 13 22 23 7 8 14 9 10 15 16 11 17 12 18 13 13 1.9729 1.8373 1.4554 1.0109 1.4832 1.0234 1.0255 1.3826 1.0168 1.0168 1.5197 1.567 1.1149 1.415 1.4162 1.1046 1.11 1.402 1.0928 1.4006 1.0951 1.4289 1.4266 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0001 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 6 8 8 20 13 13 22 3 3 3 7 7 8 6 6 9 4 4 4 6 6 15 7 7 11 7 7 12 1 1 9 2 2 10 5 5 11 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 21 21 22 23 23 7 8 14 8 14 14 9 10 10 6 15 16 15 16 16 11 17 17 12 18 18 9 13 13 10 13 13 11 12 12 102.6364 114.972 114.6876 111.8178 119.7794 120.099 120.1133 110.3633 107.3547 110.0045 111.6343 109.0573 108.3918 120.5551 120.529 118.8812 108.1177 108.0176 114.3478 108.1986 110.1088 107.8752 119.9925 118.4255 121.5658 119.6709 120.8989 119.4273 118.7783 117.9903 123.2289 118.9644 117.377 123.656 123.296 122.1369 114.5658 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 19 20 20 20 21 21 21 22 22 23 23 3 3 8 8 14 14 3 3 3 7 7 7 14 14 14 6 6 10 10 6 6 9 9 7 7 17 17 7 7 18 18 1 1 9 9 2 2 10 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 8 8 8 8 8 8 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 8 14 6 15 16 6 15 16 11 12 11 12 9 10 9 10 9 10 4 15 16 4 15 16 4 15 16 11 17 11 17 12 18 12 18 1 13 1 13 2 13 2 13 5 12 5 12 5 11 5 -151.8038 -29.9327 87.8138 -146.456 -29.5858 90.5114 81.838 -161.2918 -41.1946 -179.4202 0.1495 -0.4683 179.1015 20.3749 -161.7903 -98.9325 78.9022 141.324 -40.8412 43.0938 -73.6593 168.6663 164.1678 47.4147 -70.2596 -75.697 167.5499 49.8755 177.2203 -4.2215 -0.6497 177.9084 -177.0479 3.5756 0.8227 -178.5538 179.5474 0.1307 1.0356 -178.3811 -179.8951 -0.4954 -0.5094 178.8903 0.3841 -179.2153 179.8051 0.2057 -0.2173 179.3873 -179.6258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.45539999999988 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-0.35895 0.45885 0.23972 0.30587 -1.14615 1.24605 -0.54609 0.02247 0.28792 0.52059 0.34850 0.00524 -0.67804 -0.74077 -0.34938 0.62175 1.13589 -0.45352 -0.62397 -0.26273 -0.15617 0.64410 -0.26768 0.51967 -0.57220 -0.18708 -0.02558 -0.04292 0.03489 0.23362 0.61921 -0.01557 -0.03512 -0.03921 -0.06941 -0.80050 0.01485 -0.01642 -0.01655 0.01295 0.01155 -0.00417 0.01566 -0.01981 -0.01372 -0.00330 -0.02631 -0.00461 -0.01529 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21187 0.79419 1.26672 1.07271 1.34081 0.44299 0.27714 0.52765 0.02063 0.01119 0.02377 0.74381 1.22406 0.97430 1.00987 1.08498 0.92821 1.79844 1.79084 1.79988 0.22723 0.22787 0.22768 0.87320 0.77653 0.88577 0.84768 0.69429 0.90522 1.13229 0.85953 0.93927 0.91563 1.07074 1.18737 1.20284 0.29991 0.42425 0.44478 1.15940 0.83105 0.84240 0.78992 0.92009 0.98791 1.14979 0.19172 0.20691 0.48979 1.15909 0.83126 0.82048 0.76946 0.94390 1.03924 1.16288 0.17846 0.25370 0.48652 1.17442 0.81400 0.74328 0.59020 0.89509 0.84710 0.81892 0.09523 0.11076 0.07269 1.17431 0.81397 0.75294 0.38510 0.89841 0.89945 0.82122 -0.16143 -0.21917 0.15029 1.17437 0.81424 0.73351 0.63397 0.78031 0.94336 0.89493 0.05350 0.28874 0.17131 1.17433 0.81395 0.75043 0.54934 0.90871 0.92717 0.79864 0.05180 0.19902 0.19887 1.17431 0.81399 0.74634 0.53125 0.90373 0.92703 0.81264 0.11204 0.20840 0.23507 1.17435 0.81395 0.73218 0.72468 0.92028 0.79205 0.87821 0.14513 -0.05204 0.26298 1.17426 0.81395 0.73817 0.65472 0.92018 0.82684 0.87874 0.11434 -0.03279 0.22258 1.17434 0.81398 0.76315 0.27303 0.84495 0.90994 0.83314 -0.01693 -0.33224 0.08323 0.51432 0.27395 0.50887 0.25042 0.51566 0.26206 0.50355 0.20100 0.51457 0.23041 0.47823 0.15802 0.50874 0.20669 0.50945 0.22071 0.49760 0.20068 0.49377 0.19978 -1.6038 -1.5722 2.0917 3.0691 -70.0521 -93.5507 -97.3081 3.3712 -9.7364 0.2918 16.9182 -6.5804 -10.3378 3.3712 -9.7364 0.2918 -88.0997 -44.8171 6.2505 -46.5985 -22.9387 26.4496 -44.5456 -16.1667 -1.2429 -2.1447 -2703.9124 -1453.2870 -472.8037 -49.3683 -164.5958 -68.8942 248.2089 -28.8440 269.3686 -737.1516 -591.1833 -322.3400 62.9266 -14.2823 -40.7372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.45539999999988 AuxInfo=1/0/N:9,10,8,7,11,12,6,13,1,2,4,5,3/CRV:1.3,2.3,4.3,5.3,6.3,8.3/rA:23BrClONNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s6;s4s6;s7;s7;s1s9;s2s10;s5s11s12;s6;s8;s8;s9;s10;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.715814 0.000000 5.396816 6.522949 0.000000 7.300782 7.305061 2.668404 0.000000 3.168631 3.041968 6.461081 7.902132 0.000000 5.457308 5.341162 1.455446 2.469999 5.793844 0.000000 4.253108 4.123385 2.442763 3.809808 4.275068 1.519690 0.000000 6.225752 5.874470 2.436103 1.483156 6.497327 1.567048 2.553640 0.000000 2.919133 4.630321 2.786940 4.603372 3.763057 2.549122 1.415000 3.477359 0.000000 4.772775 2.798106 3.748369 4.676176 3.753988 2.549831 1.416211 3.295518 2.437963 0.000000 1.972912 4.099037 4.181096 5.904232 2.474364 3.834637 2.439530 4.662787 1.402023 2.800029 0.000000 4.234262 1.837269 4.862719 5.956471 2.458636 3.831335 2.435361 4.526213 2.793098 1.400569 2.402479 0.000000 2.929247 2.796623 5.113667 6.552615 1.382569 4.411424 2.892564 5.164648 2.490632 2.492240 1.428948 1.426558 0.000000 6.264881 5.358320 2.114588 2.834420 6.263871 1.114881 2.158431 2.191129 3.372831 2.725758 4.545140 4.091982 4.906626 0.000000 5.670606 5.956895 2.777605 2.105524 6.174176 2.181017 2.683792 1.104555 3.219867 3.514480 4.296510 4.513366 4.909858 3.084301 0.000000 6.749107 5.413455 3.396109 2.188441 6.507419 2.209920 2.895196 1.109989 4.028643 3.142727 5.029037 4.357470 5.233168 2.465024 1.790188 0.000000 3.030935 5.722588 2.387632 4.448977 4.654480 2.731212 2.160667 3.609993 1.092773 3.421027 2.182625 3.885513 3.481703 3.657136 3.278015 4.402140 0.000000 5.867502 2.902921 4.143338 4.621144 4.618622 2.776101 2.190406 3.330300 3.439835 1.095137 3.894788 2.160580 3.468918 2.577194 3.803206 2.882074 4.336272 0.000000 6.208218 7.251755 1.010868 1.958661 7.319974 1.945224 3.216155 2.291246 3.639895 4.454763 5.040703 5.645791 5.964101 2.495375 2.688663 3.320747 3.179924 4.710823 0.000000 7.684009 7.970674 3.407337 1.023386 8.436480 3.339770 4.539744 2.128066 5.175128 5.419490 6.427956 6.619373 7.127641 3.828931 2.315717 2.744150 4.935439 5.415479 2.614182 0.000000 8.108732 7.591281 3.211538 1.025541 8.501854 2.906307 4.335671 2.126516 5.304801 5.034931 6.604512 6.389383 7.141081 2.873934 2.983676 2.466880 5.226817 4.772363 2.517251 1.696814 0.000000 4.179394 2.565571 7.165493 8.451574 1.016815 6.353335 4.854741 7.006426 4.572136 4.062703 3.384256 2.666368 2.083708 6.706259 6.754113 6.867427 5.534252 4.749143 8.010192 9.009395 8.980335 0.000000 2.678035 4.053499 6.860158 8.443923 1.016795 6.371919 4.871226 7.089945 4.090943 4.574734 2.695374 3.374566 2.086951 6.933566 6.667387 7.213537 4.815300 5.512881 7.726940 8.926704 9.113128 1.762163 0.000000 0.5188285 0.3307451 0.2101181 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5151 NPrTT= 25263 LenC2= 4748 LenP2D= 16029. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 4.62D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -968.005053349847 -968.036999289979 -0.031945940132 -968.249028809743 -0.212029519765 -968.251891564251 -0.002862754508 -968.272995751383 -0.021104187131 -968.273629763802 -0.000634012419 -968.273661289140 -0.000031525338 -968.273668624909 -0.000007335768 -968.273668753200 -0.000000128291 -968.273668846068 -0.000000092869 -968.273668850096 -0.000000004028 -968.273668850718 -0.000000000622 -968.273668850760 -0.000000000043 -968.273668850748 0.000000000012 -968.273668851 14 9.562453881892e+02 -3.961500829995e+03 1.193165592418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049827. IVT= 96347 IEndB= 96347 NGot= 402653184 MDV= 321651278 LenX= 321651278 LenY= 321625556 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.30968812e-01 -6.18562587e-01 8.22947808e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006950470 0.025760594 -0.009143982 0.027386722 -0.037444419 0.018836824 -0.005667893 0.014113902 -0.012260231 0.007989656 0.006936416 0.003590843 0.003990335 -0.013238386 -0.002163067 0.001611576 0.002436684 0.001932842 -0.005729377 -0.005169490 -0.003916721 -0.001552203 -0.001022425 -0.002750007 -0.007923082 0.010372008 -0.004486980 -0.003823304 -0.001618369 0.000791545 -0.003339636 -0.014634553 0.005530254 -0.016127126 0.028835188 -0.013586464 0.008838393 0.006550713 0.004204910 0.002236549 -0.002998660 0.008674521 -0.000750016 -0.004634200 -0.004004172 0.000395647 -0.002564555 0.000910218 0.001556394 -0.003945260 0.000751951 -0.000731260 -0.002479139 0.000112797 -0.004702360 -0.002764868 0.003056817 -0.009119395 0.009368808 0.005025449 -0.002578160 -0.012921865 -0.005373908 0.001839274 -0.008860849 0.006267832 -0.000751205 0.009922726 -0.002001270 0.037444419 0.009930360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -968.291001528627 -968.291021452483 -0.000019923855 -968.291020403937 0.000001048546 -968.291021779863 -0.000001375926 -968.291021796499 -0.000000016636 -968.291021803196 -0.000000006697 -968.291021803713 -0.000000000517 -968.291021803742 -0.000000000030 -968.291021803737 0.000000000006 -968.291021804 9 9.556700753324e+02 -3.937884413193e+03 1.181711501379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049827. IVT= 96347 IEndB= 96347 NGot= 402653184 MDV= 321651278 LenX= 321651278 LenY= 321625556 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= 12720 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.710539 -18.739065 -14.016616 -14.007337 -9.974563 -9.965985 -9.959359 -9.953512 -9.938825 -9.918956 -9.915592 -9.910597 -9.189476 -7.014981 -7.001676 -7.001313 -0.919221 -0.863200 -0.820256 -0.795855 -0.777450 -0.745878 -0.692455 -0.665119 -0.644690 -0.579056 -0.559146 -0.523195 -0.490487 -0.487925 -0.474858 -0.435259 -0.431866 -0.416190 -0.403963 -0.396565 -0.392437 -0.381149 -0.369596 -0.337996 -0.331727 -0.320121 -0.304487 -0.282193 -0.280529 -0.270543 -0.265697 -0.259656 -0.222972 -0.216305 -0.206577 -0.179384 -0.057054 -0.045512 -0.028491 -0.010570 0.035384 0.039127 0.053336 0.055665 0.083515 0.088743 0.093479 0.099015 0.112020 0.123669 0.125728 0.133890 0.156477 0.163866 0.171979 0.191162 0.198512 0.205180 0.216233 0.218883 0.253381 0.256442 0.281449 0.288708 0.291721 0.313345 0.320078 0.330192 0.343785 0.354864 0.359214 0.366550 0.368851 0.394534 0.403698 0.410197 0.411915 0.419327 0.423130 0.433809 0.441938 0.449955 0.469867 0.483382 0.489979 0.506037 0.531456 0.545319 0.553129 0.556230 0.592603 0.608192 0.626352 0.627996 0.647259 0.670259 0.692187 0.712393 0.722198 0.770326 0.779775 0.806186 0.817174 0.858776 0.884124 0.913313 0.931334 0.941328 0.953441 0.979059 0.992292 1.001525 1.017481 1.048706 1.068486 1.089359 1.107023 1.130843 1.138664 1.176511 1.268415 1.295865 1.379893 1.420933 1.453710 1.747555 5.871283 5.906064 5.919904 7.833075 8.827556 22.278359 22.513523 22.562722 22.575989 22.626888 22.654492 22.709502 22.785877 31.433485 31.494933 41.549114 217.721542 137.016910 29.118071 22.046400 22.050141 15.956274 15.955630 15.956531 15.959207 15.958968 15.953942 15.954549 15.953665 21.398231 20.479631 20.496856 20.497947 2.410273 1.806852 1.903380 2.093130 1.699354 1.324868 1.660672 1.809250 1.688771 1.592927 1.509572 1.639693 1.367266 1.365855 1.298218 1.396245 1.525777 1.338972 1.593271 1.559819 1.472053 1.342066 1.094011 1.441200 1.427734 1.504250 1.578867 1.462149 2.196061 1.862646 1.428903 0.891926 1.687302 1.414962 2.101155 1.592636 1.771914 1.490220 1.665447 2.364418 0.773473 1.072599 0.284221 0.363755 1.470709 1.194895 1.573599 1.382879 1.486549 1.256092 1.398471 1.333630 1.793861 1.244795 1.322920 1.430516 1.707202 1.456776 1.363608 1.587058 1.803687 1.292468 1.591189 1.139014 1.429816 1.428057 1.450999 1.730593 1.865840 1.863441 1.244450 1.836958 2.025074 2.122080 2.100774 1.729032 2.292961 1.660076 2.378642 2.028798 1.862578 1.390774 1.808711 1.867181 1.848607 1.977905 1.883189 2.155155 1.853675 2.479315 2.338495 2.456788 2.915296 2.562880 2.243188 2.794764 2.971339 2.608092 2.642977 2.577123 2.319034 2.450713 2.668591 2.792328 2.840773 3.079018 3.029706 3.004076 2.742409 3.070916 3.074558 2.730330 3.011935 2.952526 3.140505 2.977414 2.727259 3.233335 2.868239 2.649649 3.300239 2.776629 3.086797 3.173861 3.503457 4.919068 16.518057 16.577926 16.513774 3.750307 34.599450 57.405920 57.413678 57.398876 57.401889 57.389689 57.388372 57.396842 57.383088 80.072973 80.070759 105.848253 561.941658 9.556700753324D+02 PT1135S 2017-11-22T22:33:58.000+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 Br Cl O N N C C C C C C C C H H H H H H H H H H 0.010323 -0.019839 -0.476607 -0.568985 -0.645008 -0.161683 0.484904 -0.488239 -0.372244 -0.464812 -0.391769 -0.310983 0.653411 0.211738 0.240715 0.222272 0.295449 0.255019 0.363747 0.284579 0.269839 0.301721 0.306451 0.00000 -9.96599 -9.95936 -9.95351 -9.93882 -9.91896 -9.91559 -9.91060 -9.18948 -7.01498 -7.00168 -7.00131 -0.91922 -0.86320 -0.82026 -0.79585 -0.77745 -0.74588 -0.69245 -0.66512 -0.64469 -0.57906 -0.55915 -0.52320 -0.49049 -0.48792 -0.47486 -0.43526 -0.43187 -0.41619 -0.40396 -0.39657 -0.39244 -0.38115 -0.36960 -0.33800 -0.33173 -0.32012 -0.30449 -0.28219 -0.28053 -0.27054 -0.26570 -0.25966 -0.22297 -0.21631 -0.20658 -0.17938 -0.05705 -0.04551 -0.02849 -0.01057 0.03538 0.03913 0.05334 0.05566 0.08351 0.08874 0.09348 0.09902 0.11202 0.12367 0.12573 0.13389 0.15648 0.16387 0.17198 0.19116 0.19851 0.20518 0.21623 0.21888 0.25338 0.25644 0.28145 0.28871 0.29172 0.31335 0.32008 0.33019 0.34379 0.35486 0.35921 0.36655 0.36885 0.39453 0.40370 0.41020 0.41192 0.41933 0.42313 0.43381 0.44194 0.44996 0.46987 0.48338 0.48998 0.50604 0.53146 0.54532 0.55313 0.55623 0.59260 0.60819 0.62635 0.62800 0.64726 0.67026 0.69219 0.71239 0.72220 0.77033 0.77977 0.80619 0.81717 0.85878 0.88412 0.91331 0.93133 0.94133 0.95344 0.97906 0.99229 1.00153 1.01748 1.04871 1.06849 1.08936 1.10702 1.13084 1.13866 1.17651 1.26841 1.29587 1.37989 1.42093 1.45371 1.74755 5.87128 5.90606 5.91990 7.83307 8.82756 22.27836 22.51352 22.56272 22.57599 22.62689 22.65449 22.70950 22.78588 31.43348 31.49493 41.54911 217.72154 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71054 -18.73906 -14.01662 -14.00734 -9.97456 -9.96599 -9.95936 -9.95351 -9.93882 -9.91896 -9.91559 -9.91060 -9.18948 -7.01498 -7.00168 -7.00131 -0.91922 -0.86320 -0.82026 -0.79585 -0.77745 -0.74588 -0.69245 -0.66512 -0.64469 -0.57906 -0.55915 -0.52320 -0.49049 -0.48792 -0.47486 -0.43526 -0.43187 -0.41619 -0.40396 -0.39657 -0.39244 -0.38115 -0.36960 -0.33800 -0.33173 -0.32012 -0.30449 -0.28219 -0.28053 -0.27054 -0.26570 -0.25966 -0.22297 -0.21631 -0.20658 -0.17938 -0.05705 -0.04551 -0.02849 -0.01057 0.03538 0.03913 0.05334 0.05566 0.08351 0.08874 0.09348 0.09902 0.11202 0.12367 0.12573 0.13389 0.15648 0.16387 0.17198 0.19116 0.19851 0.20518 0.21623 0.21888 0.25338 0.25644 0.28145 0.28871 0.29172 0.31335 0.32008 0.33019 0.34379 0.35486 0.35921 0.36655 0.36885 0.39453 0.40370 0.41020 0.41192 0.41933 0.42313 0.43381 0.44194 0.44996 0.46987 0.48338 0.48998 0.50604 0.53146 0.54532 0.55313 0.55623 0.59260 0.60819 0.62635 0.62800 0.64726 0.67026 0.69219 0.71239 0.72220 0.77033 0.77977 0.80619 0.81717 0.85878 0.88412 0.91331 0.93133 0.94133 0.95344 0.97906 0.99229 1.00153 1.01748 1.04871 1.06849 1.08936 1.10702 1.13084 1.13866 1.17651 1.26841 1.29587 1.37989 1.42093 1.45371 1.74755 5.87128 5.90606 5.91990 7.83307 8.82756 22.27836 22.51352 22.56272 22.57599 22.62689 22.65449 22.70950 22.78588 31.43348 31.49493 41.54911 217.72154 -0.00001 0.00000 -0.00004 -0.00001 -0.00021 -0.00026 0.00037 -0.00014 -0.00005 -0.00018 -0.00017 -0.00012 -0.00015 -0.00003 0.00002 0.00000 0.00131 0.06423 -0.00063 0.03107 -0.29944 0.41652 0.17902 -0.20285 -0.04692 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-0.05848 0.25603 -0.05909 -0.00461 0.13650 -0.18534 0.22866 -0.24283 -0.27010 -0.52499 -0.34161 0.29741 -0.28744 -0.46414 -0.55883 1.39717 0.70793 0.00233 -0.23557 -0.61858 0.32023 0.06220 -0.03364 -0.14424 0.08314 -0.21976 -0.31838 -0.10085 -0.38904 -0.52817 -0.16106 -0.07713 -0.03003 -0.15968 0.44979 -0.14561 -0.39375 0.33090 0.22467 0.29304 -0.08931 -0.00577 0.07796 -0.03083 4.86591 -0.52607 -0.08052 -0.02980 0.06652 -0.01277 -0.05110 -0.06285 -0.08273 0.09834 0.00194 -0.03749 -0.00342 -0.02201 0.00000 -0.00001 -0.00004 0.00001 -0.00018 -0.00012 -0.00024 0.00003 0.00000 0.00005 0.00015 0.00023 -0.00004 -0.00001 0.00000 0.00000 0.00057 -0.00489 -0.00032 -0.00749 0.02868 -0.02246 0.00108 -0.01683 0.00165 -0.02029 -0.00741 -0.04202 0.03805 0.06127 -0.03633 0.02077 0.00524 -0.02776 -0.03494 0.06738 -0.09298 0.13805 -0.02339 0.02438 0.01335 0.12019 0.04616 -0.03993 0.11871 -0.12269 -0.00348 0.61328 0.00570 -0.06291 -0.01422 -0.02748 0.16797 0.01596 -0.00440 -0.08395 -0.16950 0.09486 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0.08375 -0.05701 -0.07443 -0.03270 0.00676 -0.05789 -0.04137 -0.00248 -0.05506 -0.00415 0.06326 0.01171 0.01770 0.02627 0.02636 0.02667 0.07487 -0.09426 0.08555 -0.03825 -0.07590 -0.01910 -0.01661 0.04331 -0.03313 -0.01652 0.02556 0.11063 0.03752 -0.08543 -0.07374 0.07966 -0.03226 -0.01960 0.03197 0.01814 -0.06539 0.09503 -0.03183 -0.04590 0.02243 -0.06264 -0.09651 -0.01111 -0.22810 0.21172 -0.12433 -0.09760 -0.20317 0.18268 0.25665 0.35428 0.03271 -0.60295 0.22617 0.44533 0.21216 -0.01036 0.00043 0.03712 0.06443 0.26896 0.15861 0.84998 -0.01918 0.12050 -0.04019 -0.33781 0.52632 0.05513 -0.00034 0.01018 -0.00140 0.10147 0.01175 0.00656 -0.00490 -0.00816 0.00369 0.00534 -0.00194 0.00936 0.00147 -0.00041 -0.01341 -0.00078 0.00378 0.00003 0.00003 0.00044 0.00009 -0.00050 -0.00009 0.00052 0.00055 0.00026 0.00063 0.00034 -0.00014 0.00087 0.00036 0.00046 0.00002 0.00328 0.00671 -0.00121 -0.00755 0.01154 -0.00073 0.00853 0.01089 -0.01829 0.02182 0.02281 0.01720 0.07250 0.06920 -0.03157 -0.02942 -0.08199 -0.01995 0.05606 0.04870 0.03616 0.04374 -0.00105 -0.01930 0.00881 -0.01852 0.00033 -0.01000 0.01910 -0.00895 0.00803 0.05470 -0.00044 -0.00089 0.00002 0.00057 0.02134 0.00048 0.00204 -0.02052 0.38249 -0.21259 -0.12629 0.40077 0.48643 0.45528 0.16420 0.02420 -0.83403 0.92584 -1.26603 -0.26237 0.01114 -0.02638 0.61109 0.16695 0.15922 -0.07604 -1.03055 -0.45501 0.18304 -0.53299 -0.11316 0.03154 -0.01702 -0.22887 -0.24720 0.01019 0.29287 -0.09180 0.09541 -0.01808 0.03935 -0.18922 0.03098 -0.15953 -0.15842 -0.01325 -0.11591 0.18473 0.21434 -0.16618 0.22500 0.30921 0.03630 -0.20727 -0.63152 0.26354 -0.27343 0.64967 0.05591 -0.09032 -0.26051 0.21936 0.15881 -0.19021 -0.13102 0.14821 -0.51849 0.31794 1.46326 -1.03787 1.49437 1.03041 0.40559 -0.72584 -0.63503 -0.33286 -0.06202 1.02537 -0.31895 -0.41349 -0.54207 0.75074 -0.21280 0.43007 -0.32324 -0.41164 0.39655 0.20332 0.00563 0.14462 0.20243 0.21659 -0.56062 0.02472 -0.00100 -0.04948 -0.05424 -0.86597 0.01055 -0.00974 -0.02392 -0.00386 0.01285 0.00153 0.02033 0.04092 -0.01775 -0.00424 -0.02605 -0.00416 -0.01200 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21384 0.78681 1.28941 1.04187 1.32889 0.48104 0.27850 0.53291 0.02281 0.01137 0.02376 0.74383 1.22403 0.97461 1.01032 1.08516 0.93504 1.79694 1.79093 1.79968 0.22777 0.22840 0.22809 0.84876 0.77079 0.87848 0.85850 0.75127 0.92726 1.13234 0.85946 0.94193 0.92968 1.08110 1.17395 1.18504 0.30433 0.42298 0.44728 1.15928 0.83127 0.82526 0.77435 0.91621 1.01333 1.15292 0.18402 0.26130 0.51750 1.15901 0.83140 0.81155 0.75478 0.95099 1.02975 1.18034 0.19125 0.26467 0.49927 1.17442 0.81403 0.73873 0.60547 0.87767 0.86078 0.81529 0.08600 0.12582 0.07448 1.17435 0.81400 0.75328 0.39356 0.89267 0.88967 0.81852 -0.14647 -0.21884 0.14710 1.17438 0.81425 0.73401 0.62379 0.76899 0.95256 0.89463 0.04798 0.29117 0.14813 1.17436 0.81396 0.75187 0.55896 0.90248 0.92183 0.79887 0.07165 0.19253 0.20699 1.17434 0.81402 0.74751 0.54203 0.89625 0.92713 0.80732 0.11254 0.20837 0.22747 1.17444 0.81397 0.73307 0.73333 0.91000 0.76290 0.86996 0.15576 -0.01946 0.24243 1.17441 0.81394 0.73530 0.70359 0.89242 0.79212 0.86673 0.11186 -0.03881 0.22394 1.17436 0.81402 0.76394 0.28298 0.84841 0.90155 0.83017 -0.02319 -0.35851 0.07770 0.51644 0.28031 0.51295 0.24250 0.51446 0.26669 0.50514 0.19514 0.51173 0.23260 0.46174 0.16705 0.49806 0.19619 0.49874 0.20995 0.48765 0.19334 0.48725 0.19021 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 Br Cl O N N C C C C C C C C H H H H H H H H H H -0.011217 -0.079843 -0.478086 -0.635446 -0.673018 -0.172694 0.482158 -0.449897 -0.393508 -0.456973 -0.376397 -0.275507 0.688566 0.203254 0.244551 0.218849 0.299721 0.255667 0.371217 0.305750 0.291313 0.319006 0.322534 0.00000 -8.70361403e-01 -4.24191061e-01 1.24059648e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2122 -1.0782 3.1533 4.0000 -65.4781 -94.6532 -99.6768 5.1164 -8.1095 2.3189 21.1246 -8.0505 -13.0741 5.1164 -8.1095 2.3189 -131.2173 -46.1801 16.1645 -47.1352 -14.4012 43.4545 -35.2376 -15.9101 1.4833 -5.4762 -2545.1013 -1524.1623 -503.4232 -11.3899 -114.2924 -43.6282 267.4457 -42.7875 292.5997 -770.0032 -647.2991 -337.1150 107.6949 -19.4834 -31.8121 0 -968.2910218 4.608E-9 1.004E-4 15.7056176,-5.9853474,-9.7202702,3.8039077,-6.029193,1.7240728 C01 [X(C8H10Br1Cl1N2O1)] -0.8703614 -0.4241911 1.2405965 @ -0.000014856 -0.000004987 -0.000011986 -0.000061004 0.000071924 -0.000050459 0.000127098 -0.000033297 0.000016134 -0.000006853 0.000014896 0.000007856 0.000197843 0.000019324 0.000109675 0.000216239 0.000138931 -0.000087231 0.000101154 -0.000188037 0.000047516 -0.000000713 -0.000180037 0.000214015 -0.000055255 0.000137307 -0.000072849 -0.000032825 0.000112911 -0.000024308 0.000127832 -0.000192451 0.000096615 0.000007509 -0.000166232 0.000060843 -0.000239973 0.000149298 -0.000143875 -0.000064143 -0.000062745 0.000059907 -0.000031686 0.000009066 -0.000061721 -0.000030861 0.000014186 -0.000004156 0.000010355 -0.000012398 0.000023234 0.000013265 -0.000015312 -0.000000643 -0.000335083 0.000130257 -0.000041164 0.000025991 -0.000049636 -0.000090954 0.000074878 0.000090436 0.000019512 -0.000016738 0.000013473 -0.000030567 -0.000012176 0.000003122 -0.000035394 255.45539999999988 AuxInfo=1/0/N:9,10,8,7,11,12,6,13,1,2,4,5,3/CRV:1.3,2.3,4.3,5.3,6.3,8.3/rA:23BrClONNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s6;s4s6;s7;s7;s1s9;s2s10;s5s11s12;s6;s8;s8;s9;s10;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000216180 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10BrClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.45539999999988 0 1 AuxInfo=1/0/N:9,10,8,7,11,12,6,13,1,2,4,5,3/CRV:1.3,2.3,4.3,5.3,6.3,8.3/rA:23BrClONNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s6;s4s6;s7;s7;s1s9;s2s10;s5s11s12;s6;s8;s8;s9;s10;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23752.inp" -scrdir="/scratch/" chk=000216180-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 000216180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 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 (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| 0.000287 0.000101 0.023085 0.009527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.754690e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 832.2118133692 159 359 159 52 52 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 23 23 23 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 0 255.45539999999988 AuxInfo=1/0/N:9,10,8,7,11,12,6,13,1,2,4,5,3/CRV:1.3,2.3,4.3,5.3,6.3,8.3/rA:23BrClONNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s6;s4s6;s7;s7;s1s9;s2s10;s5s11s12;s6;s8;s8;s9;s10;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.715814 0.000000 5.396816 6.522949 0.000000 7.300783 7.305061 2.668403 0.000000 3.168631 3.041968 6.461082 7.902132 0.000000 5.457308 5.341162 1.455446 2.469999 5.793844 0.000000 4.253109 4.123386 2.442762 3.809808 4.275069 1.519689 0.000000 6.225752 5.874470 2.436103 1.483156 6.497327 1.567048 2.553639 0.000000 2.919133 4.630321 2.786940 4.603372 3.763057 2.549123 1.415001 3.477360 0.000000 4.772775 2.798107 3.748369 4.676176 3.753988 2.549831 1.416211 3.295519 2.437964 0.000000 1.972912 4.099037 4.181096 5.904232 2.474364 3.834636 2.439530 4.662787 1.402022 2.800029 0.000000 4.234262 1.837270 4.862718 5.956470 2.458636 3.831334 2.435361 4.526213 2.793098 1.400569 2.402479 0.000000 2.929247 2.796624 5.113667 6.552615 1.382569 4.411423 2.892564 5.164647 2.490632 2.492240 1.428948 1.426558 0.000000 6.264881 5.358320 2.114588 2.834420 6.263871 1.114881 2.158430 2.191129 3.372831 2.725758 4.545140 4.091981 4.906626 0.000000 5.670607 5.956896 2.777605 2.105524 6.174177 2.181017 2.683792 1.104556 3.219868 3.514481 4.296511 4.513366 4.909859 3.084302 0.000000 6.749107 5.413455 3.396109 2.188440 6.507419 2.209920 2.895196 1.109989 4.028643 3.142728 5.029037 4.357469 5.233168 2.465024 1.790188 0.000000 3.030935 5.722588 2.387632 4.448978 4.654480 2.731212 2.160666 3.609993 1.092772 3.421027 2.182624 3.885512 3.481703 3.657136 3.278015 4.402140 0.000000 5.867502 2.902921 4.143338 4.621144 4.618622 2.776101 2.190406 3.330300 3.439836 1.095137 3.894788 2.160580 3.468918 2.577193 3.803206 2.882075 4.336272 0.000000 6.208219 7.251755 1.010867 1.958662 7.319974 1.945224 3.216154 2.291246 3.639896 4.454763 5.040703 5.645791 5.964101 2.495376 2.688663 3.320747 3.179924 4.710824 0.000000 7.684009 7.970673 3.407336 1.023386 8.436479 3.339770 4.539743 2.128065 5.175128 5.419490 6.427956 6.619372 7.127640 3.828931 2.315716 2.744150 4.935439 5.415479 2.614182 0.000000 8.108732 7.591281 3.211538 1.025541 8.501854 2.906307 4.335670 2.126516 5.304801 5.034931 6.604512 6.389382 7.141081 2.873935 2.983676 2.466880 5.226817 4.772363 2.517252 1.696814 0.000000 4.179393 2.565572 7.165493 8.451574 1.016814 6.353335 4.854741 7.006426 4.572135 4.062703 3.384256 2.666368 2.083708 6.706259 6.754113 6.867426 5.534251 4.749143 8.010192 9.009394 8.980335 0.000000 2.678034 4.053499 6.860158 8.443923 1.016796 6.371919 4.871227 7.089946 4.090943 4.574735 2.695375 3.374566 2.086951 6.933565 6.667387 7.213537 4.815300 5.512882 7.726941 8.926704 9.113128 1.762163 0.000000 C8H10BrClN2O 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 0 255.45539999999988 AuxInfo=1/0/N:9,10,8,7,11,12,6,13,1,2,4,5,3/CRV:1.3,2.3,4.3,5.3,6.3,8.3/rA:23BrClONNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s6;s4s6;s7;s7;s1s9;s2s10;s5s11s12;s6;s8;s8;s9;s10;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5188285 0.3307451 0.2101181 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= 5151 NPrTT= 25263 LenC2= 4748 LenP2D= 16029. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 4.62D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -968.046947148769 -967.575274083314 0.471673065454 -968.072496952674 -0.497222869360 -968.281199099272 -0.208702146597 -968.282656590371 -0.001457491099 -968.290027334743 -0.007370744372 -968.290930390699 -0.000903055956 -968.291013531958 -0.000083141258 -968.291027401884 -0.000013869926 -968.291029230819 -0.000001828935 -968.291029623080 -0.000000392261 -968.291029674316 -0.000000051235 -968.291029684218 -0.000000009902 -968.291029686105 -0.000000001888 -968.291029686204 -0.000000000099 -968.291029686201 0.000000000003 -968.291029686 16 9.556700790221e+02 -3.937884364566e+03 1.181711442489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=83050087. IVT= 96607 IEndB= 96607 NGot= 402653184 MDV= 321651018 LenX= 321651018 LenY= 321625296 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652791 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=82960558. 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 71 vectors produced by pass 0 Test12= 7.73D-15 1.39D-09 XBig12= 3.38D+02 1.27D+01. AX will form 71 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.73D-15 1.39D-09 XBig12= 8.54D+01 1.82D+00. 69 vectors produced by pass 2 Test12= 7.73D-15 1.39D-09 XBig12= 2.99D-01 6.41D-02. 69 vectors produced by pass 3 Test12= 7.73D-15 1.39D-09 XBig12= 2.11D-04 2.03D-03. 54 vectors produced by pass 4 Test12= 7.73D-15 1.39D-09 XBig12= 6.10D-08 3.49D-05. 6 vectors produced by pass 5 Test12= 7.73D-15 1.39D-09 XBig12= 4.21D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 7.73D-15 1.39D-09 XBig12= 1.23D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 340 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.034 1.016 157.877 -6.458 0.021 65.299 310.508 2.909 298.857 -24.181 2.131 99.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT931.700S 2017-11-22T22:37:57.000+01:00 -100.71054 -18.73906 -14.01661 -14.00734 -9.97457 -9.96598 -9.95936 -9.95352 -9.93882 -9.91896 -9.91560 -9.91059 -9.18947 -7.01498 -7.00167 -7.00131 -0.91922 -0.86320 -0.82026 -0.79585 -0.77745 -0.74588 -0.69246 -0.66512 -0.64469 -0.57906 -0.55915 -0.52320 -0.49049 -0.48792 -0.47486 -0.43526 -0.43187 -0.41619 -0.40396 -0.39657 -0.39244 -0.38115 -0.36960 -0.33800 -0.33173 -0.32012 -0.30449 -0.28219 -0.28053 -0.27054 -0.26570 -0.25966 -0.22297 -0.21631 -0.20658 -0.17939 -0.05706 -0.04552 -0.02849 -0.01057 0.03538 0.03912 0.05330 0.05565 0.08351 0.08874 0.09347 0.09900 0.11203 0.12367 0.12573 0.13390 0.15647 0.16386 0.17197 0.19116 0.19852 0.20519 0.21624 0.21888 0.25336 0.25644 0.28144 0.28871 0.29174 0.31334 0.32010 0.33020 0.34380 0.35489 0.35923 0.36654 0.36885 0.39454 0.40369 0.41023 0.41191 0.41931 0.42313 0.43379 0.44196 0.44998 0.46987 0.48338 0.48997 0.50605 0.53144 0.54532 0.55312 0.55624 0.59259 0.60819 0.62636 0.62801 0.64724 0.67024 0.69218 0.71239 0.72220 0.77033 0.77976 0.80614 0.81717 0.85876 0.88411 0.91331 0.93133 0.94133 0.95344 0.97906 0.99229 1.00154 1.01748 1.04871 1.06849 1.08934 1.10702 1.13087 1.13867 1.17650 1.26843 1.29587 1.37991 1.42094 1.45371 1.74756 5.87125 5.90605 5.91988 7.83305 8.82755 22.27836 22.51352 22.56272 22.57599 22.62688 22.65449 22.70950 22.78588 31.43348 31.49494 41.54912 217.72154 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 Br Cl O N N C C C C C C C C H H H H H H H H H H -0.011193 -0.079815 -0.478103 -0.635453 -0.673023 -0.172743 0.482104 -0.449871 -0.393507 -0.456887 -0.376421 -0.275562 0.688564 0.203322 0.244544 0.218852 0.299719 0.255661 0.371210 0.305751 0.291322 0.319007 0.322523 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Cl O N N C C C C C C C C -0.011193 -0.079815 -0.106893 -0.038380 -0.031493 0.030579 0.482104 0.013525 -0.093788 -0.201226 -0.376421 -0.275562 0.688564 0.00000 1.03881468e+00 6.20832396e-01 1.00588950e+00 1.79034115e+02 1.01614454e+00 1.57877247e+02 -6.45803306e+00 2.14713467e-02 6.52987229e+01 -7.3032 -0.0012 -0.0007 0.0011 2.2687 4.3886 22.6249 70.6293 91.2688 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2449 70.6176 91.2683 92.6835 139.0689 165.9009 197.9035 215.1178 265.9082 282.9254 285.5158 312.0315 319.8470 363.7499 413.9479 441.1390 459.6757 482.4397 495.5132 554.8744 586.6828 622.6009 695.6714 714.5346 728.4600 774.1573 793.7276 855.7237 870.4304 912.8631 917.5861 934.6415 1035.8055 1039.2660 1049.0081 1067.5828 1127.7669 1190.6433 1226.3150 1263.0966 1276.1281 1303.0628 1316.1416 1348.9986 1374.0951 1397.3373 1406.5193 1461.0682 1505.8336 1546.1009 1600.0928 1637.0800 1640.7642 2906.3992 2963.2837 3063.1192 3148.5350 3180.0968 3228.1472 3467.0891 3543.5601 3591.8753 3688.5995 4.4392 4.2569 8.0258 3.6406 4.9384 9.5753 4.7027 5.8766 6.3304 1.5169 4.3064 6.6341 2.8342 5.6026 3.9844 1.2292 1.1024 4.8058 3.4537 2.9164 4.3337 4.9623 1.2215 9.0681 6.0025 1.1224 4.1727 3.1908 1.5322 1.4873 3.6989 1.4872 1.8104 3.4029 2.5220 3.2872 1.4378 1.9070 1.3144 1.3121 1.1750 1.2348 2.9118 1.2848 2.9379 2.0895 3.7737 1.0893 4.2330 7.4232 1.6574 2.8375 1.0915 1.0832 1.0659 1.0980 1.0920 1.0918 1.0631 1.0463 1.0447 1.0975 1.1044 0.0013 0.0125 0.0394 0.0184 0.0563 0.1553 0.1085 0.1602 0.2637 0.0715 0.2068 0.3806 0.1708 0.4368 0.4023 0.1409 0.1372 0.6590 0.4996 0.5290 0.8788 1.1333 0.3483 2.7278 1.8767 0.3963 1.5489 1.3766 0.6840 0.7302 1.8349 0.7654 1.1444 2.1655 1.6351 2.2074 1.0774 1.5928 1.1646 1.2333 1.1274 1.2353 2.9718 1.3776 3.2682 2.4038 4.3985 1.3700 5.6553 10.4548 2.5002 4.4805 1.7313 5.3909 5.5144 6.0701 6.3782 6.5055 6.5274 7.4102 7.7287 8.3425 8.8535 5.7900 2.8782 0.4595 4.4570 2.1386 0.3573 0.5761 6.0726 1.3093 12.6767 5.1552 1.9518 4.4072 12.7440 31.5874 174.3466 87.6648 0.0960 1.9013 10.4936 18.4299 20.9556 132.4931 79.7509 11.3911 191.1064 9.0022 12.4127 29.5639 13.7671 16.7032 4.0934 33.9295 1.6715 37.8423 58.9330 22.2578 70.3520 8.4281 22.1871 7.6259 9.8119 17.7616 6.2616 100.1367 69.7103 11.7488 9.7235 135.0351 28.2655 71.3091 183.1363 40.6449 61.2867 48.2656 22.3750 2.9543 3.4862 175.3542 1.0065 81.9516 7.8850 48.8777 35 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.05 0.00 -0.04 0.05 -0.02 0.06 -0.03 -0.17 0.24 0.08 0.20 -0.07 0.01 0.01 0.02 -0.01 -0.07 -0.03 -0.01 -0.06 0.00 0.08 0.22 -0.11 -0.02 -0.04 -0.02 0.02 -0.05 0.01 -0.02 -0.02 -0.01 0.02 -0.03 0.02 0.00 -0.01 0.01 -0.07 -0.22 -0.21 0.14 0.37 0.04 0.09 0.28 -0.34 -0.04 -0.04 -0.02 0.03 -0.06 0.02 0.00 -0.07 0.23 0.14 0.38 0.00 0.04 0.12 -0.23 0.03 0.01 0.04 0.00 0.02 0.01 0.03 -0.01 0.02 0.03 0.00 0.07 0.04 -0.04 0.02 -0.19 -0.04 0.22 0.04 0.00 0.14 0.00 0.00 -0.11 -0.01 0.01 -0.19 -0.13 0.11 -0.04 0.00 0.00 -0.17 0.00 0.01 -0.16 0.01 0.00 -0.08 0.01 0.00 -0.06 0.02 0.00 0.00 0.05 -0.06 -0.13 -0.27 0.27 -0.03 -0.06 0.14 -0.18 0.00 0.01 -0.18 -0.01 0.01 -0.17 -0.03 -0.03 0.20 -0.37 -0.02 0.30 -0.05 -0.17 0.28 0.05 0.00 0.20 0.05 0.00 0.19 0.00 0.00 0.11 0.05 0.00 0.22 0.02 0.00 -0.04 0.00 0.06 0.00 -0.07 0.01 -0.49 0.00 0.00 -0.02 -0.01 -0.01 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