Gaussian 09 GINC-KIMIK2025 CBGUSER 000265270 EM64L-G09RevD.01 5-Mar-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 255.45209999999992 0 1 AuxInfo=1/0/N:11,13,9,10,5,6,7,8,12,1,2,3,4/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1/rA:21BrClOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s5;s2s6;s6;s8;s9;s3s4s7;s10s11;s5;s5;s7;s9;s10;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24242.inp" -scrdir="/scratch/" chk=000265270.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 000265270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 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 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 (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 1 2 3 3 4 5 5 5 5 6 6 7 7 8 9 9 10 10 11 11 13 7 8 12 21 12 6 7 14 15 8 9 12 16 10 11 17 13 18 13 19 20 1.967 1.7269 1.3724 0.9968 1.2058 1.5034 1.5271 1.1154 1.1149 1.4023 1.4039 1.5132 1.1222 1.3965 1.397 1.0934 1.3976 1.0902 1.3995 1.09 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 6 7 7 14 5 5 8 1 1 1 5 5 12 2 2 6 6 6 11 8 8 13 9 9 13 3 3 4 10 10 11 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 7 14 15 14 15 15 8 9 9 5 12 16 12 16 16 6 10 10 11 17 17 13 18 18 13 19 19 4 7 7 11 20 20 112.8695 110.8009 110.4929 110.4387 110.096 110.2391 104.6093 121.6386 120.2888 118.0725 110.7058 106.3153 106.1997 111.4294 111.2627 110.6888 119.5578 118.348 122.0928 120.5189 119.4687 120.0087 118.8904 120.4195 120.6901 120.3496 119.7319 119.9185 120.8015 108.8895 130.3074 120.0675 119.8189 120.1133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 7 7 14 14 15 15 6 6 6 14 14 14 15 15 15 5 5 9 9 5 5 8 8 1 1 5 5 16 16 2 2 6 6 6 6 17 17 8 8 18 18 9 9 19 19 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 4 7 8 9 8 9 8 9 1 12 16 1 12 16 1 12 16 2 10 2 10 11 17 11 17 3 4 3 4 3 4 13 18 13 18 13 19 13 19 11 20 11 20 10 20 10 20 1.9844 -178.4235 81.9761 -98.0781 -155.7234 24.2224 -40.4689 139.4768 -172.9823 68.9199 -55.1346 64.4859 -53.6119 -177.6664 -50.4212 -168.519 67.4265 -1.5182 178.9206 178.5348 -1.0263 -179.0227 1.6768 0.925 -178.3755 90.5366 -89.9227 -148.7563 30.7843 -24.3782 155.1624 -179.1453 0.7756 0.4209 -179.6582 -0.2406 179.8537 179.0562 -0.8496 0.2989 -179.8785 -179.6218 0.2008 -0.387 179.7909 179.5185 -0.3035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 4753 NPrTT= 23501 LenC2= 4477 LenP2D= 15333. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 7.35D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00487 0.00628 0.00752 0.01513 0.02043 0.02061 0.02083 0.02098 0.02106 0.02109 0.02115 0.02119 0.02128 0.04062 0.04300 0.05033 0.05221 0.06057 0.08840 0.10855 0.12685 0.14121 0.15186 0.16000 0.16000 0.16004 0.16056 0.17256 0.19712 0.21903 0.22236 0.22616 0.23575 0.24660 0.25110 0.25313 0.26411 0.27889 0.29741 0.31503 0.31895 0.32103 0.32162 0.32878 0.34497 0.34778 0.34823 0.34868 0.41657 0.42206 0.44518 0.45802 0.46046 0.46941 0.47261 0.48742 0.94834 RFO step: Lambda=-2.98811015D-07. 1 2 3 0.00201281 0.00000205 0.00000000 0.00000345 0.00000315 0.00000315 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.87366 3.46796 2.63542 1.88183 2.36186 2.88045 2.90765 2.08368 2.08473 2.67662 2.68561 2.87768 2.07756 2.65955 2.66712 2.07018 2.67081 2.06671 2.67133 2.06894 2.06931 1.91425 1.93624 1.92268 1.92610 1.89803 1.88635 1.89341 2.14025 2.10486 2.03808 1.91272 1.84331 1.80671 1.97615 1.97618 1.93595 2.08637 2.05018 2.14662 2.12010 2.06309 2.09995 2.07405 2.09751 2.11162 2.09482 2.09127 2.09709 2.14824 1.93398 2.20093 2.09265 2.08575 2.10479 0.04397 -3.10655 1.41496 -1.72331 -2.76562 0.37930 -0.67529 2.46963 -3.01895 1.21137 -1.01173 1.14707 -0.90580 -3.12889 -0.90512 -2.95799 1.10211 -0.00189 3.13418 3.13649 -0.01062 -3.13555 0.01515 0.00918 -3.12330 1.54146 -1.60940 -2.64875 0.48358 -0.40475 2.72758 -3.14127 0.00162 0.00574 -3.13455 -0.00310 3.13805 3.12920 -0.01284 0.00093 -3.14098 3.14121 -0.00071 -0.00217 3.13975 3.13987 -0.00140 0.00008 0.00011 -0.00006 -0.00003 0.00011 0.00008 0.00001 -0.00001 -0.00003 0.00002 0.00005 0.00010 -0.00001 0.00003 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00001 0.00001 0.00002 0.00007 0.00000 -0.00004 0.00001 -0.00005 0.00001 -0.00004 0.00006 -0.00002 -0.00002 -0.00006 0.00001 0.00015 -0.00007 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00002 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00006 0.00006 0.00002 0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00027 0.00000 0.00008 0.00007 0.00002 0.00009 0.00000 0.00000 -0.00011 -0.00007 -0.00012 0.00016 -0.00015 -0.00010 -0.00003 -0.00009 -0.00003 -0.00009 -0.00005 -0.00004 -0.00018 0.00002 0.00020 -0.00028 -0.00004 -0.00018 0.00030 -0.00004 0.00013 -0.00009 -0.00012 -0.00007 -0.00016 0.00014 0.00008 0.00009 -0.00008 -0.00007 0.00015 0.00000 -0.00002 0.00002 -0.00010 0.00005 0.00005 0.00002 -0.00003 0.00001 -0.00031 0.00017 0.00019 0.00002 -0.00007 0.00005 0.00006 -0.00032 -0.00057 -0.00073 -0.00048 -0.00064 -0.00016 -0.00033 0.00161 0.00169 0.00138 0.00138 0.00146 0.00115 0.00115 0.00123 0.00092 -0.00010 0.00002 0.00006 0.00018 0.00002 0.00013 -0.00014 -0.00003 0.00118 0.00078 0.00107 0.00066 0.00136 0.00096 0.00002 0.00002 -0.00010 -0.00010 0.00002 0.00007 -0.00009 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 0.00006 0.00007 0.00001 0.00002 0.00048 0.00025 -0.00023 -0.00014 0.00004 0.00015 -0.00020 -0.00005 -0.00007 0.00009 0.00018 0.00018 -0.00022 0.00015 0.00013 -0.00001 0.00014 0.00002 0.00014 0.00007 0.00005 0.00031 0.00014 0.00003 -0.00003 0.00035 -0.00013 -0.00038 0.00005 0.00002 -0.00007 0.00003 -0.00021 -0.00014 0.00043 -0.00030 0.00014 -0.00003 -0.00007 0.00011 -0.00002 0.00001 0.00001 -0.00005 0.00002 0.00003 0.00006 0.00000 -0.00006 0.00047 -0.00002 -0.00045 -0.00004 0.00012 -0.00008 0.00040 0.00031 0.00000 -0.00007 0.00055 0.00048 0.00009 0.00002 0.00121 0.00119 0.00089 0.00086 0.00084 0.00053 0.00118 0.00116 0.00086 -0.00018 -0.00005 -0.00011 0.00001 0.00004 0.00018 -0.00002 0.00012 -0.00131 -0.00140 -0.00117 -0.00125 -0.00110 -0.00119 0.00012 0.00009 0.00000 -0.00004 0.00001 0.00005 -0.00012 -0.00009 0.00000 0.00003 0.00003 0.00006 -0.00001 -0.00003 -0.00004 -0.00007 0.00064 0.00053 -0.00023 -0.00007 0.00010 0.00016 -0.00011 -0.00005 -0.00007 -0.00003 0.00012 0.00006 -0.00006 0.00000 0.00003 -0.00004 0.00006 -0.00001 0.00006 0.00002 0.00002 0.00013 0.00015 0.00023 -0.00031 0.00031 -0.00031 -0.00008 0.00002 0.00015 -0.00016 -0.00008 -0.00028 -0.00030 0.00056 -0.00022 0.00022 -0.00011 -0.00015 0.00026 -0.00001 -0.00001 0.00002 -0.00014 0.00007 0.00008 0.00008 -0.00003 -0.00005 0.00014 0.00013 -0.00028 -0.00002 0.00005 -0.00003 0.00046 -0.00001 -0.00057 -0.00080 0.00007 -0.00016 -0.00007 -0.00031 0.00282 0.00288 0.00227 0.00224 0.00229 0.00169 0.00233 0.00239 0.00178 -0.00028 -0.00003 -0.00005 0.00019 0.00006 0.00031 -0.00016 0.00009 -0.00013 -0.00062 -0.00010 -0.00059 0.00026 -0.00023 0.00013 0.00010 -0.00011 -0.00013 0.00004 0.00012 -0.00021 -0.00013 -0.00002 0.00000 0.00001 0.00003 0.00006 0.00003 -0.00003 -0.00005 3.87430 3.46849 2.63519 1.88177 2.36196 2.88062 2.90754 2.08363 2.08466 2.67659 2.68573 2.87774 2.07750 2.65955 2.66714 2.07014 2.67087 2.06670 2.67138 2.06896 2.06933 1.91438 1.93639 1.92290 1.92580 1.89834 1.88604 1.89333 2.14027 2.10500 2.03791 1.91264 1.84303 1.80641 1.97671 1.97596 1.93617 2.08626 2.05003 2.14688 2.12009 2.06308 2.09998 2.07391 2.09758 2.11170 2.09490 2.09124 2.09705 2.14838 1.93411 2.20065 2.09263 2.08580 2.10476 0.04443 -3.10657 1.41439 -1.72411 -2.76555 0.37914 -0.67537 2.46932 -3.01613 1.21424 -1.00946 1.14930 -0.90351 -3.12721 -0.90279 -2.95560 1.10389 -0.00217 3.13415 3.13644 -0.01043 -3.13549 0.01546 0.00903 -3.12321 1.54133 -1.61002 -2.64884 0.48299 -0.40449 2.72735 -3.14114 0.00173 0.00563 -3.13469 -0.00306 3.13817 3.12898 -0.01297 0.00091 -3.14098 3.14122 -0.00068 -0.00212 3.13978 3.13984 -0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000036 0.008885 0.002013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.921331e-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 1 2 3 3 4 5 5 5 5 6 6 7 7 8 9 9 10 10 11 11 13 7 8 12 21 12 6 7 14 15 8 9 12 16 10 11 17 13 18 13 19 20 2.0499 1.8352 1.3946 0.9958 1.2498 1.5243 1.5387 1.1026 1.1032 1.4164 1.4212 1.5228 1.0994 1.4074 1.4114 1.0955 1.4133 1.0937 1.4136 1.0948 1.095 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 6 6 6 7 7 14 5 5 8 1 1 1 5 5 12 2 2 6 6 6 11 8 8 13 9 9 13 3 3 4 10 10 11 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 7 14 15 14 15 15 8 9 9 5 12 16 12 16 16 6 10 10 11 17 17 13 18 18 13 19 19 4 7 7 11 20 20 109.6783 110.9384 110.1612 110.3576 108.7489 108.0801 108.4842 122.6273 120.5993 116.7731 109.5909 105.6141 103.5166 113.225 113.2269 110.9217 119.5401 117.4667 122.9925 121.473 118.2065 120.3185 118.8343 120.1786 120.9871 120.0245 119.8209 120.1546 123.0849 110.8088 126.1041 119.9001 119.5045 120.5954 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 7 7 14 14 15 15 6 6 6 14 14 14 15 15 15 5 5 9 9 5 5 8 8 1 1 5 5 16 16 2 2 6 6 6 6 17 17 8 8 18 18 9 9 19 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 4 7 8 9 8 9 8 9 1 12 16 1 12 16 1 12 16 2 10 2 10 11 17 11 17 3 4 3 4 3 4 13 18 13 18 13 19 13 19 11 20 11 20 10 20 10 2.5195 -177.9923 81.071 -98.7383 -158.4584 21.7324 -38.6914 141.4994 -172.9733 69.4062 -57.9676 65.7221 -51.8985 -179.2723 -51.8596 -169.4801 63.1461 -0.1083 179.5753 179.7078 -0.6086 -179.6538 0.868 0.5261 -178.952 88.3189 -92.2118 -151.7621 27.7072 -23.1905 156.2788 -179.9816 0.093 0.3286 -179.5967 -0.1774 179.7971 179.2898 -0.7356 0.0533 -179.9651 179.9781 -0.0404 -0.1245 179.8941 179.901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.45209999999992 AuxInfo=1/0/N:11,13,9,10,5,6,7,8,12,1,2,3,4/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1/rA:21BrClOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s5;s2s6;s6;s8;s9;s3s4s7;s10s11;s5;s5;s7;s9;s10;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.718749 0.000000 3.405321 5.065799 0.000000 3.536015 5.491115 2.243263 0.000000 2.885358 3.051149 3.631831 2.957945 0.000000 4.253432 2.708858 3.968573 3.396178 1.503386 0.000000 1.967025 3.460735 2.348991 2.470728 1.527086 2.494542 0.000000 4.993491 1.726888 4.633735 4.599636 2.537424 1.402335 3.274617 0.000000 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-1.14879 0.72644 -0.59040 -2.42829 0.67114 1.84932 2.30744 1.20062 0.67025 2.39920 -0.26832 0.19922 0.00102 0.07841 0.02199 0.05605 -0.15479 -0.07684 0.06397 -0.10102 -0.04699 -0.05921 -0.01782 0.00691 0.07771 -0.02981 -0.00493 0.00295 -0.03449 0.00000 0.00035 -0.00002 0.00028 0.00009 0.00004 -0.00008 0.00004 0.00004 0.00002 -0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00002 0.07288 0.10044 -0.00407 -0.03057 -0.01099 0.00045 0.04135 -0.05813 0.12198 0.08009 0.11102 0.10941 0.05402 0.01152 -0.00994 -0.03515 0.02989 -0.04427 -0.01687 0.03794 -0.02321 0.06595 -0.01529 0.10320 -0.07752 0.02615 0.02958 0.00178 -0.00185 0.00800 -0.01810 -0.00351 -0.00015 -0.01176 0.00716 0.00892 -0.00759 -0.00615 -0.01864 -0.00754 0.16438 -0.01962 0.08515 -0.09420 0.03032 0.01050 -0.02818 -0.00378 0.01014 -0.01162 -0.01570 0.02898 0.03412 0.00245 -0.02027 0.05943 -0.05430 0.01969 -0.03874 0.00413 0.02688 -0.03843 0.03432 0.01483 -0.00982 0.00051 0.02762 -0.02388 -0.03065 -0.01181 -0.02049 0.05257 -0.04066 0.06538 -0.02213 0.03903 0.00323 0.07089 0.03299 0.05943 0.04951 0.01536 -0.04837 -0.05546 -0.11584 -0.01830 0.06918 -0.14355 0.11085 0.07351 -0.16225 -0.13940 -0.03010 0.10975 0.16456 0.04526 0.29167 -0.06792 -0.15524 0.17237 0.47803 -0.14603 -0.30279 -0.05618 -0.22605 -0.13587 -0.05343 0.63233 0.52950 -0.35007 0.24031 0.44403 0.13295 0.16148 0.06852 -0.06481 0.29088 -0.07718 -0.05756 -0.11289 -0.51825 0.41105 0.00051 -0.00225 -0.00346 0.01793 0.00110 -0.00507 -0.01108 -0.00267 -0.00213 -0.00111 0.00054 0.00238 0.00479 0.00109 -0.02684 0.01185 0.00029 0.00002 0.00038 -0.00013 -0.00053 0.00148 0.00018 0.00012 0.00018 0.00002 0.00005 0.00020 -0.00001 0.00045 -0.00004 0.00006 -0.00019 0.01048 -0.00611 -0.00536 -0.01907 -0.00517 -0.00121 0.01564 -0.02177 0.05343 0.04036 0.05364 0.05764 0.03251 0.00764 -0.00300 -0.02265 0.00444 -0.02017 -0.01580 0.03254 -0.02637 0.02870 -0.00908 0.08673 -0.05522 0.03119 0.02727 -0.00029 0.00288 0.00835 -0.01154 -0.01111 -0.01866 -0.02790 0.00970 0.02859 -0.02278 -0.02934 -0.10814 -0.06921 1.10730 -0.13804 0.60243 -0.59484 0.23750 0.01912 -0.03258 0.01468 0.07483 -0.10312 -0.43531 0.25671 0.26417 -0.07067 -0.34882 0.64592 -0.23582 0.20557 -0.02680 0.02885 0.10680 -0.11899 0.08276 0.00340 -0.18798 -0.14707 0.28631 0.18669 -0.28168 -0.16096 0.22620 -0.18026 -0.12097 0.35241 -0.19950 0.24788 0.01823 0.16069 -0.01253 0.18394 0.22520 0.05140 -0.16788 0.26054 -0.14807 -0.17509 0.16839 -0.05779 0.10298 -0.02661 0.08493 -0.07702 0.01221 -0.09991 -0.16832 -0.07374 -0.42594 0.10351 0.27773 -0.51458 -1.60609 0.11948 0.81386 0.62743 0.27102 0.28347 0.40486 -0.71277 0.02001 0.26985 0.04444 0.05928 0.15443 -0.10029 -0.08625 -0.36340 0.46247 -0.21376 0.13381 -0.07068 0.29557 -0.28994 -0.00209 -0.00113 0.01924 -0.00336 -0.03295 -0.01514 0.00770 0.02666 0.03486 -0.05417 0.02780 0.00097 -0.00547 0.00916 -0.00268 0.00605 -0.00680 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.21449 0.77269 1.04740 1.25389 1.35438 0.26090 0.44312 0.51337 0.02423 0.02550 0.02848 0.74381 1.22405 0.97446 1.00958 1.08724 0.92759 1.80239 1.78611 1.80052 0.22687 0.22812 0.22745 0.92389 0.71777 0.89574 0.92242 0.59070 0.91129 1.13232 0.85942 0.95200 0.87815 1.23974 1.13053 1.09418 0.48365 0.33316 0.29427 1.13246 0.85921 0.97499 0.83333 1.04075 1.14917 1.22016 0.36125 0.26586 0.35638 1.17422 0.81414 0.71845 0.69258 0.85576 0.94968 0.88515 0.05708 0.25123 0.13474 1.17434 0.81392 0.75474 0.33356 0.88366 0.90522 0.82058 -0.13208 -0.18171 0.04169 1.17445 0.81397 0.72403 0.79169 0.78384 0.84071 0.95025 0.12779 0.15032 0.24514 1.17436 0.81380 0.74542 0.69988 0.94528 0.79324 0.86358 0.12958 0.00893 0.21017 1.17438 0.81400 0.75600 0.54321 0.91865 0.90048 0.80447 0.12878 0.10204 0.23818 1.17435 0.81404 0.75370 0.50364 0.89652 0.91286 0.82178 0.07319 0.06820 0.20776 1.17438 0.81412 0.75544 0.51112 0.89828 0.92381 0.80229 0.01338 0.16928 0.17997 1.17459 0.81396 0.81055 0.17452 0.74667 0.91986 0.79959 0.16108 0.09381 0.04116 1.17439 0.81414 0.75673 0.52378 0.92166 0.89731 0.79988 0.14444 0.02055 0.16970 0.50464 0.22758 0.50273 0.23374 0.49702 0.15271 0.51328 0.21487 0.51388 0.23002 0.51760 0.24497 0.51750 0.24351 0.46956 0.14691 2.0924 1.6324 0.7443 2.7563 -88.9040 -90.3951 -90.9029 0.4395 -1.3588 4.1314 1.1634 -0.3278 -0.8356 0.4395 -1.3588 4.1314 97.9544 104.3319 -9.9913 22.9228 46.5807 16.4266 13.5760 38.8966 4.4271 -19.7029 -2656.9976 -1218.7879 -402.3520 -106.3642 53.0544 -102.0654 70.3359 24.2577 71.4584 -634.5737 -535.1424 -243.1522 57.3846 -32.6651 -70.8539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.45209999999992 AuxInfo=1/0/N:11,13,9,10,5,6,7,8,12,1,2,3,4/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1/rA:21BrClOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s5;s2s6;s6;s8;s9;s3s4s7;s10s11;s5;s5;s7;s9;s10;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.849843 0.000000 3.471414 5.233463 0.000000 3.601787 5.597347 2.325944 0.000000 2.946946 3.158583 3.719852 2.950420 0.000000 4.346288 2.817296 4.099520 3.405769 1.524271 0.000000 2.049854 3.557153 2.402657 2.474682 1.538664 2.523326 0.000000 5.108886 1.835166 4.767709 4.621284 2.580259 1.416406 3.318013 0.000000 5.286364 4.120725 4.473019 3.288085 2.558999 1.421164 3.452815 2.416487 0.000000 6.468039 2.780476 5.642931 5.513538 3.885826 2.481501 4.584716 1.407374 2.824351 0.000000 6.608360 4.631531 5.387386 4.434484 3.864840 2.471059 4.678935 2.796755 1.411377 2.446968 0.000000 2.863773 4.770405 1.394606 1.249842 2.556242 3.128385 1.522804 4.107197 3.477506 5.121235 4.618903 0.000000 7.116491 4.102812 5.913326 5.429666 4.384916 2.860714 5.144138 2.428332 2.446809 1.413333 1.413606 5.331468 0.000000 3.133684 4.207658 4.082064 2.675712 1.102635 2.167433 2.161927 3.451018 2.668398 4.629445 4.066262 2.731893 4.868928 0.000000 2.987334 2.783849 4.527973 3.981435 1.103192 2.170344 2.153627 2.775769 3.386891 4.147429 4.579104 3.478796 4.883382 1.790014 0.000000 2.542445 2.986369 2.470827 3.317437 2.215943 2.802987 1.099395 3.119547 3.899271 4.331346 4.924088 2.173307 5.103397 3.103826 2.553569 0.000000 5.172004 4.982276 4.425401 2.726789 2.736940 2.165991 3.550778 3.407808 1.095490 3.919771 2.180159 3.288370 3.441648 2.416772 3.676105 4.245620 0.000000 7.162803 2.885558 6.373569 6.496871 4.753425 3.463489 5.357929 2.173539 3.917882 1.093657 3.444819 5.991568 2.187508 5.582368 4.855276 4.929188 5.013262 0.000000 7.398230 5.726361 5.974260 4.816539 4.732702 3.457199 5.510353 3.891571 2.174282 3.440336 1.094836 5.223549 2.179872 4.749099 5.512103 5.843851 2.508871 4.353972 0.000000 8.193539 4.953174 6.803030 6.379509 5.479938 3.955728 6.204199 3.420865 3.442750 2.172788 2.184741 6.318042 1.095031 5.943413 5.957347 6.110281 4.352280 2.515739 2.520925 0.000000 4.240166 6.132923 0.995824 2.415082 4.471914 4.751622 3.275728 5.494134 4.864678 6.242010 5.682937 1.967715 6.322371 4.675388 5.366881 3.450684 4.678699 7.007468 6.109056 7.141880 0.000000 0.7982626 0.3123343 0.2538859 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4753 NPrTT= 23501 LenC2= 4461 LenP2D= 15210. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 8.08D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -970.646281972230 -970.615982913180 0.030299059050 -970.828038843662 -0.212055930481 -970.680109721421 0.147929122241 -970.900444026213 -0.220334304792 -970.920569765640 -0.020125739427 -970.921785661442 -0.001215895802 -970.921865928939 -0.000080267497 -970.921874888975 -0.000008960036 -970.921875563310 -0.000000674334 -970.921875598528 -0.000000035218 -970.921875609175 -0.000000010647 -970.921875609807 -0.000000000631 -970.921875609900 -0.000000000094 -970.921875609908 -0.000000000008 -970.921875610 15 9.590049725668e+02 -3.957362064947e+03 1.188935189687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 939524096 MDV= 866341475 LenX= 866341475 LenY= 866317009 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.23219885e-01 6.42237775e-01 2.92839321e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.018283477 -0.011676947 -0.003734954 -0.009020384 -0.044657782 0.014713545 -0.003894506 -0.002661764 0.029898259 -0.001739388 0.044844172 -0.054065677 -0.005327217 -0.008947227 -0.021086676 -0.005404248 0.000672997 -0.004707904 0.020232802 -0.002878818 0.008027632 0.008522539 0.026216821 -0.006834714 -0.003105924 0.006621708 -0.004211563 0.006559773 -0.002619394 0.003926897 0.002872444 0.011625065 -0.003224690 0.001925440 -0.032396361 0.039795401 0.009129768 0.004483458 0.001960896 0.001018702 0.000271866 0.007816679 -0.001595065 0.004483437 0.006174672 -0.007174524 0.006766607 -0.010428488 -0.001383346 -0.000642814 -0.000970518 0.001345819 -0.001974948 0.001381024 0.000948651 0.003248932 -0.001008572 0.003469038 0.001061551 0.001078143 0.000903104 -0.001840559 -0.004499391 0.054065677 0.014880145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -970.935144018754 -970.935183375063 -0.000039356308 -970.935183285358 0.000000089704 -970.935183661071 -0.000000375712 -970.935183789538 -0.000000128467 -970.935183815775 -0.000000026237 -970.935183817479 -0.000000001704 -970.935183817625 -0.000000000146 -970.935183817629 -0.000000000004 -970.935183818 9 9.583183451728e+02 -3.924280610852e+03 1.172818508312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 939524096 MDV= 866341475 LenX= 866341475 LenY= 866317009 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= 12090 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.714692 -18.829636 -18.787457 -10.060576 -9.986445 -9.979202 -9.944448 -9.931113 -9.929933 -9.928794 -9.925208 -9.924247 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0.847616 0.862141 0.896434 0.912942 0.929997 0.962369 0.981984 0.994816 1.026687 1.054934 1.120769 1.130977 1.153255 1.188684 1.219518 1.285386 1.354174 1.454006 1.576869 1.676555 5.876590 5.903858 5.926263 6.799981 8.829896 22.271485 22.369573 22.508976 22.550299 22.560155 22.631418 22.649363 22.658126 22.761176 41.439860 41.514376 217.734496 137.016862 29.115878 29.116943 15.957818 15.958206 15.955481 15.955242 15.954661 15.956007 15.956091 15.954691 15.955760 21.398188 20.479507 20.497341 20.497375 2.513185 2.853108 1.826212 1.254228 2.186398 1.230800 1.585429 1.781280 1.655149 1.537266 1.680626 1.658435 1.345229 1.179835 1.577815 1.526732 1.869880 1.525586 1.455276 1.488523 1.411100 1.786152 1.276539 1.521288 1.480263 1.433042 1.520308 1.813527 2.316410 2.345446 1.520902 0.885317 1.473553 1.310286 1.607998 1.729735 1.564953 1.507761 2.451286 2.065796 1.287940 0.394535 0.555415 0.674130 1.568953 1.353773 1.799011 1.159874 1.225863 1.542163 1.485652 1.329745 1.478075 1.384975 1.426578 1.351811 1.223587 1.268899 1.432839 1.374843 1.272553 1.321441 1.537479 1.391306 1.597686 1.601484 1.758210 1.884097 1.700008 1.756380 1.847683 1.515815 2.127390 1.690060 1.822047 1.701781 1.522886 2.101027 2.115593 1.614861 1.457937 2.446527 2.024931 1.920557 1.899771 2.053444 2.658866 2.054864 1.751430 2.566181 2.984342 2.745557 1.710628 2.432354 2.996860 2.885441 2.578711 2.690415 2.723682 2.842273 2.927134 2.724300 2.813408 2.710169 2.895814 2.978944 2.960215 2.810810 2.840665 3.078833 3.155874 3.020825 2.689362 2.800564 3.169217 2.737151 2.862112 2.848432 2.863414 2.988623 4.832459 5.189336 16.514535 16.576652 16.495541 3.280842 34.864934 57.396629 57.401261 57.407991 57.402150 57.395277 57.395625 57.395230 57.386426 57.383230 105.853168 105.842440 561.960577 9.583183451728D+02 PT960S Mon Mar 5 09:40:51 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Cl O O C C C C C C C C C H H H H H H H H 0.061552 -0.000004 -0.397415 -0.193544 -0.533037 0.586067 -0.602189 -0.384230 -0.380193 -0.226043 -0.242063 0.264210 -0.222582 0.267782 0.263523 0.350270 0.271847 0.256102 0.237430 0.238987 0.383533 0.00000 -9.97920 -9.94445 -9.93111 -9.92993 -9.92879 -9.92521 -9.92425 -9.19367 -7.01920 -7.00587 -7.00548 -1.03708 -0.95747 -0.82461 -0.78162 -0.77008 -0.72577 -0.68603 -0.67634 -0.63518 -0.56861 -0.55892 -0.53469 -0.48187 -0.47577 -0.43923 -0.43539 -0.42648 -0.42101 -0.39730 -0.39385 -0.38791 -0.36574 -0.35225 -0.34921 -0.34510 -0.32341 -0.32237 -0.30085 -0.29420 -0.27986 -0.26395 -0.25409 -0.24786 -0.24298 -0.23246 -0.10955 -0.06019 -0.05701 -0.03041 -0.02125 0.01799 0.04453 0.05552 0.06103 0.07801 0.10243 0.10735 0.11988 0.12295 0.12681 0.13210 0.14829 0.16112 0.16890 0.17540 0.18319 0.20258 0.21764 0.23690 0.24622 0.25388 0.26106 0.28709 0.31182 0.31858 0.32627 0.32806 0.34113 0.35026 0.35081 0.36372 0.36940 0.37181 0.38100 0.39523 0.39974 0.41069 0.42354 0.42945 0.44310 0.45232 0.46097 0.46954 0.47577 0.50581 0.51844 0.53084 0.53241 0.56309 0.59009 0.59639 0.61045 0.61790 0.66416 0.67183 0.69608 0.70646 0.73006 0.73668 0.78524 0.80311 0.81478 0.84762 0.86214 0.89643 0.91294 0.93000 0.96237 0.98198 0.99482 1.02669 1.05493 1.12077 1.13098 1.15326 1.18868 1.21952 1.28539 1.35417 1.45401 1.57687 1.67655 5.87659 5.90386 5.92626 6.79998 8.82990 22.27148 22.36957 22.50898 22.55030 22.56015 22.63142 22.64936 22.65813 22.76118 41.43986 41.51438 217.73450 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71469 -18.82964 -18.78746 -10.06058 -9.98645 -9.97920 -9.94445 -9.93111 -9.92993 -9.92879 -9.92521 -9.92425 -9.19367 -7.01920 -7.00587 -7.00548 -1.03708 -0.95747 -0.82461 -0.78162 -0.77008 -0.72577 -0.68603 -0.67634 -0.63518 -0.56861 -0.55892 -0.53469 -0.48187 -0.47577 -0.43923 -0.43539 -0.42648 -0.42101 -0.39730 -0.39385 -0.38791 -0.36574 -0.35225 -0.34921 -0.34510 -0.32341 -0.32237 -0.30085 -0.29420 -0.27986 -0.26395 -0.25409 -0.24786 -0.24298 -0.23246 -0.10955 -0.06019 -0.05701 -0.03041 -0.02125 0.01799 0.04453 0.05552 0.06103 0.07801 0.10243 0.10735 0.11988 0.12295 0.12681 0.13210 0.14829 0.16112 0.16890 0.17540 0.18319 0.20258 0.21764 0.23690 0.24622 0.25388 0.26106 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0.24740 -0.05790 -0.34871 0.43770 -0.22559 0.13073 -0.07128 0.25813 0.29823 -0.00621 -0.00575 0.01978 0.00110 -0.03271 -0.01732 0.01122 0.02930 0.04153 -0.04952 0.02119 0.00247 -0.00175 0.00868 -0.00728 0.00330 -0.00667 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.21626 0.76941 1.04394 1.24884 1.34764 0.28307 0.45983 0.52477 0.02431 0.02521 0.02888 0.74383 1.22402 0.97475 1.01002 1.08803 0.93197 1.80219 1.78478 1.80049 0.22727 0.22880 0.22781 0.91665 0.69343 0.89086 0.94711 0.62967 0.93503 1.13238 0.85935 0.95637 0.89035 1.23454 1.12432 1.08403 0.47567 0.32821 0.30738 1.13255 0.85914 0.97828 0.85657 1.04030 1.15022 1.18120 0.37648 0.29179 0.35580 1.17424 0.81414 0.72210 0.68941 0.84513 0.95722 0.88402 0.05564 0.25185 0.12927 1.17439 0.81396 0.75443 0.37180 0.87671 0.89440 0.81345 -0.12273 -0.18721 0.04698 1.17453 0.81396 0.73040 0.78081 0.75668 0.83529 0.94815 0.14402 0.14731 0.22805 1.17451 0.81380 0.74316 0.74183 0.93173 0.74816 0.84737 0.10193 0.02150 0.19978 1.17441 0.81402 0.75638 0.55536 0.91383 0.88997 0.80257 0.12414 0.10146 0.24025 1.17438 0.81408 0.75478 0.51714 0.89198 0.90574 0.81877 0.07095 0.06496 0.20984 1.17441 0.81415 0.75569 0.52117 0.89038 0.91875 0.79849 0.01890 0.16342 0.18077 1.17468 0.81399 0.81106 0.20620 0.73360 0.90350 0.78577 0.16724 0.09476 0.03776 1.17443 0.81416 0.75692 0.53581 0.91743 0.88740 0.79622 0.14412 0.02558 0.17207 0.50841 0.22365 0.50635 0.22745 0.50586 0.14436 0.51188 0.22020 0.51124 0.23107 0.51467 0.24911 0.51449 0.24755 0.47129 0.14264 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Cl O O C C C C C C C C C H H H H H H H H 0.027837 -0.056699 -0.392598 -0.222320 -0.523034 0.563833 -0.559195 -0.323768 -0.372378 -0.222619 -0.236132 0.271436 -0.224149 0.267940 0.266208 0.349775 0.267925 0.257684 0.236226 0.237957 0.386070 0.00000 8.71564832e-01 8.10931029e-01 2.80147770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2153 2.0612 0.7121 3.1085 -88.5735 -91.3778 -91.3262 0.6319 -1.6538 4.0551 1.8523 -0.9520 -0.9004 0.6319 -1.6538 4.0551 103.8531 110.8601 -10.8098 22.5704 52.1362 17.7398 13.8329 40.9641 3.7453 -20.4891 -2763.7673 -1277.6938 -422.3565 -115.7026 56.7740 -103.5190 72.9756 29.2994 73.5572 -660.2841 -557.8998 -254.9568 61.1468 -34.0875 -72.9945 0 -970.9351838 9.999E-9 5.357E-5 1.3771763,-0.7077701,-0.6694062,0.4697876,-1.2295929,3.0148332 C01 [X(C9H8Br1Cl1O2)] 0.8715648 0.810931 0.2801478 @ -0.000065199 -0.000048561 -0.000004310 -0.000024133 -0.000098987 0.000028333 0.000031066 0.000028667 -0.000056424 0.000016114 0.000061940 -0.000095881 -0.000081193 0.000007092 -0.000012746 0.000021001 -0.000037711 0.000022333 0.000152972 0.000003746 -0.000058461 0.000023158 0.000095022 -0.000056469 0.000026008 0.000049787 -0.000047882 0.000026370 -0.000005813 0.000008946 -0.000015598 0.000004831 -0.000013834 -0.000162916 -0.000002435 0.000238968 0.000021769 -0.000010429 0.000018852 0.000012828 -0.000018322 -0.000004507 -0.000014395 0.000022895 0.000018482 0.000009276 -0.000009734 -0.000018380 0.000005409 -0.000010609 0.000024727 0.000003681 -0.000008530 -0.000004098 -0.000000369 0.000009441 0.000000734 0.000007271 0.000003220 -0.000004165 0.000006882 -0.000035512 0.000015781 255.45209999999992 AuxInfo=1/0/N:11,13,9,10,5,6,7,8,12,1,2,3,4/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1/rA:21BrClOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s5;s2s6;s6;s8;s9;s3s4s7;s10s11;s5;s5;s7;s9;s10;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000265270 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8BrClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.45209999999992 0 1 AuxInfo=1/0/N:11,13,9,10,5,6,7,8,12,1,2,3,4/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1/rA:21BrClOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s5;s2s6;s6;s8;s9;s3s4s7;s10s11;s5;s5;s7;s9;s10;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29508.inp" -scrdir="/scratch/" chk=000265270-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 000265270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 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 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 (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| 0.000250 0.000069 0.026423 0.008167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.249871e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 822.2085481718 155 351 155 51 51 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 21 21 21 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 0 255.45209999999992 AuxInfo=1/0/N:11,13,9,10,5,6,7,8,12,1,2,3,4/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1/rA:21BrClOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s5;s2s6;s6;s8;s9;s3s4s7;s10s11;s5;s5;s7;s9;s10;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.849843 0.000000 3.471414 5.233463 0.000000 3.601787 5.597347 2.325944 0.000000 2.946946 3.158583 3.719852 2.950420 0.000000 4.346288 2.817296 4.099520 3.405769 1.524271 0.000000 2.049854 3.557152 2.402657 2.474683 1.538663 2.523326 0.000000 5.108886 1.835166 4.767710 4.621284 2.580259 1.416405 3.318013 0.000000 5.286364 4.120725 4.473019 3.288085 2.559000 1.421164 3.452815 2.416487 0.000000 6.468040 2.780477 5.642932 5.513539 3.885827 2.481501 4.584716 1.407374 2.824350 0.000000 6.608360 4.631532 5.387387 4.434484 3.864840 2.471059 4.678935 2.796756 1.411377 2.446968 0.000000 2.863773 4.770404 1.394606 1.249843 2.556242 3.128385 1.522804 4.107196 3.477506 5.121235 4.618903 0.000000 7.116491 4.102812 5.913326 5.429665 4.384916 2.860713 5.144137 2.428332 2.446808 1.413332 1.413606 5.331467 0.000000 3.133683 4.207658 4.082064 2.675712 1.102635 2.167433 2.161926 3.451018 2.668399 4.629445 4.066263 2.731893 4.868928 0.000000 2.987335 2.783850 4.527973 3.981435 1.103192 2.170344 2.153627 2.775768 3.386891 4.147429 4.579104 3.478795 4.883382 1.790013 0.000000 2.542445 2.986368 2.470828 3.317438 2.215943 2.802987 1.099396 3.119547 3.899272 4.331347 4.924089 2.173308 5.103397 3.103826 2.553569 0.000000 5.172003 4.982277 4.425401 2.726789 2.736941 2.165992 3.550778 3.407809 1.095491 3.919772 2.180159 3.288370 3.441649 2.416772 3.676105 4.245621 0.000000 7.162802 2.885559 6.373569 6.496871 4.753425 3.463488 5.357929 2.173539 3.917881 1.093657 3.444819 5.991568 2.187508 5.582368 4.855276 4.929189 5.013263 0.000000 7.398230 5.726361 5.974261 4.816539 4.732702 3.457199 5.510352 3.891571 2.174282 3.440336 1.094835 5.223549 2.179872 4.749100 5.512102 5.843851 2.508872 4.353971 0.000000 8.193539 4.953174 6.803031 6.379509 5.479938 3.955728 6.204199 3.420865 3.442750 2.172788 2.184742 6.318042 1.095032 5.943414 5.957347 6.110281 4.352281 2.515739 2.520925 0.000000 4.240165 6.132923 0.995823 2.415082 4.471914 4.751622 3.275729 5.494135 4.864678 6.242011 5.682938 1.967715 6.322371 4.675388 5.366881 3.450684 4.678699 7.007468 6.109057 7.141881 0.000000 C9H8BrClO2 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 0 255.45209999999992 AuxInfo=1/0/N:11,13,9,10,5,6,7,8,12,1,2,3,4/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1/rA:21BrClOO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s5;s2s6;s6;s8;s9;s3s4s7;s10s11;s5;s5;s7;s9;s10;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7982625 0.3123343 0.2538859 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= 4753 NPrTT= 23501 LenC2= 4461 LenP2D= 15210. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 8.08D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -970.673556551775 -970.588488220833 0.085068330942 -970.804909294604 -0.216421073771 -970.744893388592 0.060015906011 -970.908587821462 -0.163694432870 -970.933585500824 -0.024997679362 -970.934880471027 -0.001294970202 -970.935132662932 -0.000252191905 -970.935155709610 -0.000023046678 -970.935157806760 -0.000002097151 -970.935158037727 -0.000000230967 -970.935158106971 -0.000000069243 -970.935158108529 -0.000000001558 -970.935158108796 -0.000000000267 -970.935158108805 -0.000000000009 -970.935158108832 -0.000000000027 -970.935158109 16 9.583185093076e+02 -3.924280882038e+03 1.172818666450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75081004. IVT= 92779 IEndB= 92779 NGot= 402653184 MDV= 329470311 LenX= 329470311 LenY= 329445845 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652815 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=74994741. 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 64 vectors produced by pass 0 Test12= 8.04D-15 1.52D-09 XBig12= 2.79D+02 6.50D+00. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.04D-15 1.52D-09 XBig12= 5.22D+01 1.23D+00. 63 vectors produced by pass 2 Test12= 8.04D-15 1.52D-09 XBig12= 3.99D-01 7.92D-02. 63 vectors produced by pass 3 Test12= 8.04D-15 1.52D-09 XBig12= 2.05D-04 1.66D-03. 54 vectors produced by pass 4 Test12= 8.04D-15 1.52D-09 XBig12= 4.24D-08 2.11D-05. 8 vectors produced by pass 5 Test12= 8.04D-15 1.52D-09 XBig12= 4.23D-12 1.81D-07. 3 vectors produced by pass 6 Test12= 8.04D-15 1.52D-09 XBig12= 9.19D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 318 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.829 22.546 129.188 11.098 -11.133 81.952 277.123 53.577 257.409 31.250 -47.723 151.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT848.500S Mon Mar 5 09:44:47 2018 -100.71469 -18.82964 -18.78746 -10.06058 -9.98644 -9.97920 -9.94443 -9.93111 -9.92993 -9.92879 -9.92520 -9.92425 -9.19367 -7.01920 -7.00587 -7.00548 -1.03708 -0.95747 -0.82461 -0.78161 -0.77008 -0.72576 -0.68603 -0.67634 -0.63518 -0.56860 -0.55891 -0.53469 -0.48187 -0.47577 -0.43923 -0.43539 -0.42648 -0.42101 -0.39730 -0.39384 -0.38791 -0.36574 -0.35224 -0.34921 -0.34510 -0.32341 -0.32237 -0.30085 -0.29420 -0.27987 -0.26394 -0.25408 -0.24784 -0.24297 -0.23246 -0.10955 -0.06019 -0.05700 -0.03041 -0.02125 0.01799 0.04453 0.05552 0.06103 0.07801 0.10243 0.10735 0.11988 0.12296 0.12681 0.13211 0.14829 0.16112 0.16890 0.17541 0.18322 0.20259 0.21766 0.23690 0.24624 0.25390 0.26108 0.28708 0.31182 0.31860 0.32627 0.32808 0.34112 0.35026 0.35083 0.36372 0.36938 0.37182 0.38099 0.39519 0.39975 0.41069 0.42352 0.42948 0.44311 0.45233 0.46098 0.46955 0.47578 0.50582 0.51847 0.53086 0.53243 0.56314 0.59008 0.59639 0.61044 0.61790 0.66418 0.67184 0.69607 0.70651 0.73007 0.73670 0.78527 0.80311 0.81481 0.84765 0.86216 0.89645 0.91295 0.93000 0.96236 0.98202 0.99482 1.02667 1.05495 1.12077 1.13097 1.15324 1.18869 1.21951 1.28541 1.35417 1.45401 1.57686 1.67654 5.87662 5.90386 5.92628 6.80001 8.82991 22.27149 22.36957 22.50898 22.55030 22.56015 22.63142 22.64937 22.65813 22.76118 41.43986 41.51437 217.73450 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 Br Cl O O C C C C C C C C C H H H H H H H H 0.027831 -0.056699 -0.392596 -0.222333 -0.523109 0.564045 -0.559149 -0.323803 -0.372426 -0.222557 -0.236215 0.271445 -0.224146 0.267936 0.266194 0.349763 0.267906 0.257655 0.236242 0.237950 0.386066 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 O C C C C C C C C C 0.027831 -0.056699 -0.006530 -0.222333 0.011022 0.564045 -0.209386 -0.323803 -0.104520 0.035098 0.000027 0.271445 0.013804 0.00000 1.00073049e+00 6.17641448e-01 3.35495136e-01 1.64828679e+02 2.25455288e+01 1.29187916e+02 1.10981955e+01 -1.11334490e+01 8.19516228e+01 -9.6309 -8.8447 -2.4459 -0.0023 -0.0022 -0.0017 29.3214 44.3917 54.8057 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2328 44.3835 54.8029 76.1963 131.5685 151.8091 170.1561 196.0962 260.0347 279.6179 358.6199 419.8342 427.2423 460.4719 501.5769 528.2439 577.5257 585.3216 643.0886 661.7352 714.3348 745.0524 760.9007 793.8345 824.5415 871.2903 951.2117 968.7522 989.8829 1018.7992 1030.6925 1037.9489 1077.5891 1122.7559 1163.4879 1174.1072 1189.3780 1208.4231 1257.3942 1285.1521 1318.4255 1359.7029 1378.0148 1426.5857 1453.9397 1465.3964 1574.1592 1604.4800 1654.1287 3032.5303 3095.7843 3115.6291 3137.5039 3148.6497 3163.5600 3177.0998 3515.5172 9.6835 8.0300 8.1196 8.3876 6.5139 7.2246 9.0252 9.7467 5.7316 4.2917 4.5319 4.0203 3.6463 3.7141 3.6888 3.8158 3.7056 3.2647 1.7899 5.5304 4.7371 4.1479 1.3590 3.0459 3.8753 1.4212 1.4076 1.9915 1.3411 6.3605 3.9755 2.1571 1.9765 1.6876 1.1228 1.0839 1.2606 2.4275 1.4910 1.3530 1.4097 2.2868 4.3314 2.1390 1.3426 1.7688 6.0564 7.1068 8.8459 1.0598 1.1009 1.0901 1.0860 1.0909 1.0955 1.0997 1.0641 0.0049 0.0093 0.0144 0.0287 0.0664 0.0981 0.1540 0.2208 0.2283 0.1977 0.3434 0.4175 0.3921 0.4640 0.5468 0.6273 0.7282 0.6590 0.4361 1.4269 1.4242 1.3566 0.4636 1.1309 1.5523 0.6357 0.7504 1.1012 0.7743 3.8897 2.4883 1.3692 1.3523 1.2534 0.8955 0.8803 1.0507 2.0886 1.3889 1.3166 1.4437 2.4909 4.8461 2.5648 1.6722 2.2379 8.8422 10.7793 14.2604 5.7422 6.2164 6.2348 6.2989 6.3720 6.4599 6.5401 7.7487 0.5778 0.1977 2.1304 1.3146 0.4087 1.0462 1.0491 0.1602 2.1168 2.8904 6.1856 2.6839 4.0485 35.8073 5.4856 24.3893 21.9837 15.6862 155.1339 36.5591 5.8269 26.0061 62.5984 7.0401 5.5787 0.6414 1.8228 3.8872 0.2741 54.8514 161.4902 33.7738 80.4405 6.2906 7.6683 0.8333 8.5026 0.1908 2.3525 2.7300 18.4035 33.0603 5.7560 20.0295 26.2650 26.9699 7.6277 2.4411 181.8388 6.2338 1.5222 0.5706 0.9891 7.4510 10.6955 12.3206 36.4799 35 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.04 -0.05 0.11 0.02 -0.11 -0.23 -0.12 0.28 -0.17 -0.09 0.07 -0.25 0.01 0.04 0.02 0.01 0.01 0.05 0.01 0.11 0.01 0.01 -0.06 -0.05 0.01 0.04 0.19 0.01 -0.09 -0.01 0.00 0.02 0.24 -0.07 0.15 -0.15 0.00 -0.05 0.14 0.04 0.03 0.00 -0.01 0.04 0.05 0.06 0.21 0.07 0.01 0.09 0.26 0.01 -0.14 -0.08 0.00 0.04 0.35 0.00 -0.07 0.18 -0.18 0.30 -0.28 -0.08 0.09 -0.02 0.19 -0.11 -0.03 0.32 0.02 -0.01 -0.02 -0.09 -0.12 -0.02 -0.19 0.02 -0.04 -0.10 0.02 -0.03 -0.07 0.00 0.04 -0.04 0.02 -0.14 -0.04 0.06 0.00 0.09 0.06 -0.18 0.08 0.10 0.08 -0.05 -0.05 -0.11 0.15 0.10 -0.03 -0.28 -0.05 0.00 -0.23 0.13 -0.10 -0.07 0.02 -0.20 -0.09 0.06 0.06 0.13 0.06 -0.27 0.13 0.13 -0.14 0.24 0.14 0.40 0.04 -0.03 0.05 -0.06 0.03 -0.19 0.08 -0.03 0.42 -0.05 0.04 -0.19 0.01 -0.07 0.00 0.08 -0.15 -0.01 0.05 -0.10 0.05 0.00 -0.09 -0.10 0.04 0.00 0.05 0.02 -0.08 -0.13 0.02 0.14 0.02 0.00 0.05 0.06 -0.01 -0.04 -0.07 0.00 0.17 -0.01 0.15 -0.08 -0.01 0.11 -0.23 0.14 -0.01 -0.13 0.13 0.03 -0.17 -0.20 0.02 0.23 0.07 -0.02 0.07 -0.10 -0.01 0.28 0.44 -0.06 0.08 0.00 0.00 0.08 -0.04 0.01 -0.07 -0.17 -0.09 -0.11 0.46 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