Gaussian 09 GINC-KIMIK2025 CBGUSER 000225818 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 319.8911999999999 0 1 AuxInfo=1/0/N:13,14,7,8,9,10,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26BrBrOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s1;s2;s3s5s9;s4s6s10;s9;s10;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8038.inp" -scrdir="/scratch/" chk=000225818.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 000225818 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 79 79 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 13 13 13 14 14 14 9 10 7 11 8 12 11 12 8 15 16 17 18 11 13 19 12 14 20 21 22 23 24 25 26 1.9695 1.9695 1.4557 1.3811 1.4557 1.3811 1.2046 1.2046 1.5253 1.1054 1.1089 1.1054 1.1089 1.516 1.5121 1.1201 1.516 1.5121 1.1201 1.0985 1.1078 1.1007 1.0985 1.1078 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 7 8 3 3 3 8 8 15 4 4 4 7 7 17 1 1 1 11 11 13 2 2 2 12 12 14 3 3 5 4 4 6 9 9 9 21 21 22 10 10 10 24 24 25 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 8 15 16 15 16 16 7 17 18 17 18 18 11 13 19 13 19 19 12 14 20 14 20 20 5 9 9 6 10 10 21 22 23 22 23 23 24 25 26 25 26 26 118.1383 118.136 108.1697 102.483 110.1419 112.7727 112.1847 110.6163 108.1701 102.4822 110.1394 112.7751 112.1855 110.6158 107.5009 111.6526 105.9011 109.6491 110.6971 111.328 107.5023 111.6527 105.9019 109.6477 110.6967 111.3277 122.5575 106.9956 130.4343 122.5567 106.9953 130.4353 111.7824 111.1353 112.4942 107.3943 107.1723 106.554 111.7821 111.1358 112.4937 107.3952 107.1717 106.554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 12 12 12 8 8 3 3 3 15 15 15 16 16 16 1 1 13 13 19 19 1 1 1 11 11 11 19 19 19 2 2 14 14 20 20 2 2 2 12 12 12 20 20 20 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 7 7 7 11 11 8 8 8 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 8 15 16 5 9 7 17 18 6 10 4 17 18 4 17 18 4 17 18 3 5 3 5 3 5 21 22 23 21 22 23 21 22 23 4 6 4 6 4 6 24 25 26 24 25 26 24 25 26 96.116 -144.5492 -26.818 8.9664 -169.868 96.1226 -144.5401 -26.811 8.9629 -169.8699 -99.0079 148.3786 22.673 148.3791 35.7656 -89.94 22.6754 -89.9381 144.3564 -119.8183 61.4724 118.6217 -60.0876 -4.5901 176.7006 64.5645 -175.4599 -56.0733 -176.4032 -56.4276 62.959 -53.5642 66.4114 -174.202 -119.847 61.4455 118.5929 -60.1146 -4.6174 176.6752 64.5657 -175.4574 -56.0708 -176.4012 -56.4243 62.9623 -53.5638 66.413 -174.2003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 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 26 26 26 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= 5671 NPrTT= 27795 LenC2= 5475 LenP2D= 18535. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 166 RedAO= T EigKep= 4.17D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 0.00192012 0.00000108 0.00000000 0.00000065 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 3.88244 3.88186 2.81359 2.63781 2.81387 2.63782 2.36206 2.36201 2.89182 2.08273 2.08690 2.08272 2.08688 2.87644 2.88256 2.07655 2.87656 2.88278 2.07651 2.08202 2.09308 2.08234 2.08203 2.09306 2.08242 2.05112 2.05123 1.94547 1.81339 1.91691 1.92097 1.93502 1.92878 1.94635 1.81298 1.91665 1.92119 1.93452 1.92887 1.85584 1.92422 1.79990 1.96795 1.92025 1.98407 1.85596 1.92431 1.80028 1.96758 1.92041 1.98377 2.16910 1.91351 2.20012 2.16916 1.91331 2.20028 1.93239 1.89652 1.93404 1.89980 1.90815 1.89215 1.93234 1.89673 1.93414 1.89978 1.90806 1.89200 1.62561 -2.58946 -0.52603 0.02394 -3.08685 1.61885 -2.59577 -0.53257 0.02078 -3.09048 -1.56785 2.71268 0.57337 2.71281 0.71016 -1.42915 0.57343 -1.42922 2.71465 -1.67373 1.49934 2.49880 -0.61131 0.26389 -2.84623 1.02939 3.11497 -1.09101 3.10056 -1.09704 0.98016 -0.98158 1.10400 -3.10198 -1.68619 1.48640 2.48637 -0.62422 0.25202 -2.85858 1.02729 3.11295 -1.09302 3.09844 -1.09908 0.97813 -0.98403 1.10163 -3.10434 0.00001 -0.00002 0.00000 -0.00003 0.00004 0.00000 0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00006 -0.00005 -0.00002 0.00007 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00007 0.00013 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00008 -0.00003 -0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00005 -0.00002 -0.00003 -0.00001 -0.00003 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00004 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00005 -0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00040 0.00026 0.00002 0.00014 0.00010 0.00014 0.00015 0.00015 0.00002 0.00004 -0.00006 0.00003 -0.00006 0.00006 -0.00004 -0.00013 0.00008 0.00000 -0.00013 0.00000 0.00000 0.00005 0.00000 0.00002 0.00006 -0.00019 -0.00004 0.00019 0.00028 -0.00019 -0.00010 -0.00013 -0.00001 0.00037 0.00009 -0.00018 -0.00017 -0.00011 0.00001 -0.00016 -0.00012 -0.00003 0.00015 -0.00003 0.00015 -0.00017 -0.00009 -0.00001 0.00010 0.00003 0.00011 0.00011 0.00014 -0.00022 0.00016 0.00009 -0.00023 0.00005 0.00007 -0.00007 -0.00001 0.00008 -0.00012 0.00006 0.00019 -0.00012 -0.00002 0.00004 -0.00015 -0.00012 0.00001 0.00006 -0.00071 -0.00157 0.00006 0.00009 0.00007 -0.00053 -0.00082 -0.00014 -0.00036 -0.00019 -0.00053 -0.00074 -0.00057 -0.00035 -0.00056 -0.00039 0.00058 -0.00032 0.00074 -0.00015 0.00045 -0.00045 -0.00071 -0.00065 -0.00079 -0.00089 -0.00084 -0.00098 -0.00068 -0.00062 -0.00076 -0.00037 -0.00068 -0.00020 -0.00051 -0.00045 -0.00076 -0.00080 -0.00068 -0.00082 -0.00102 -0.00089 -0.00103 -0.00080 -0.00067 -0.00081 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 0.00026 0.00002 0.00014 0.00010 0.00014 0.00015 0.00015 0.00002 0.00004 -0.00006 0.00003 -0.00006 0.00006 -0.00004 -0.00013 0.00008 0.00000 -0.00013 0.00000 0.00000 0.00005 0.00000 0.00002 0.00006 -0.00019 -0.00004 0.00019 0.00028 -0.00019 -0.00010 -0.00013 -0.00001 0.00037 0.00009 -0.00018 -0.00017 -0.00011 0.00001 -0.00016 -0.00012 -0.00003 0.00015 -0.00003 0.00015 -0.00017 -0.00009 -0.00001 0.00010 0.00003 0.00011 0.00011 0.00014 -0.00022 0.00016 0.00009 -0.00023 0.00005 0.00007 -0.00007 -0.00001 0.00008 -0.00012 0.00006 0.00019 -0.00012 -0.00002 0.00004 -0.00015 -0.00012 0.00001 0.00006 -0.00071 -0.00157 0.00006 0.00009 0.00007 -0.00053 -0.00082 -0.00014 -0.00036 -0.00019 -0.00053 -0.00074 -0.00057 -0.00035 -0.00056 -0.00039 0.00058 -0.00032 0.00074 -0.00015 0.00045 -0.00045 -0.00071 -0.00065 -0.00079 -0.00089 -0.00084 -0.00098 -0.00068 -0.00062 -0.00076 -0.00037 -0.00068 -0.00020 -0.00051 -0.00045 -0.00076 -0.00080 -0.00068 -0.00082 -0.00102 -0.00089 -0.00103 -0.00080 -0.00067 -0.00081 3.88284 3.88212 2.81361 2.63795 2.81397 2.63796 2.36221 2.36216 2.89183 2.08277 2.08684 2.08275 2.08682 2.87650 2.88252 2.07642 2.87664 2.88278 2.07638 2.08201 2.09308 2.08239 2.08203 2.09308 2.08248 2.05093 2.05119 1.94566 1.81367 1.91672 1.92086 1.93489 1.92876 1.94671 1.81307 1.91648 1.92101 1.93441 1.92888 1.85567 1.92410 1.79987 1.96810 1.92022 1.98422 1.85579 1.92422 1.80027 1.96768 1.92044 1.98388 2.16921 1.91365 2.19990 2.16931 1.91340 2.20004 1.93244 1.89659 1.93397 1.89979 1.90822 1.89204 1.93240 1.89691 1.93402 1.89976 1.90810 1.89185 1.62549 -2.58945 -0.52597 0.02324 -3.08843 1.61891 -2.59568 -0.53250 0.02026 -3.09131 -1.56800 2.71232 0.57318 2.71229 0.70942 -1.42972 0.57308 -1.42979 2.71426 -1.67316 1.49902 2.49955 -0.61146 0.26433 -2.84667 1.02868 3.11433 -1.09180 3.09966 -1.09788 0.97919 -0.98226 1.10338 -3.10274 -1.68655 1.48573 2.48617 -0.62473 0.25157 -2.85934 1.02649 3.11228 -1.09384 3.09743 -1.09997 0.97711 -0.98483 1.10096 -3.10515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000027 0.007704 0.001920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.880403e-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 R24 R25 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 13 13 13 14 14 14 9 10 7 11 8 12 11 12 8 15 16 17 18 11 13 19 12 14 20 21 22 23 24 25 26 2.0545 2.0542 1.4889 1.3959 1.489 1.3959 1.2499 1.2499 1.5303 1.1021 1.1043 1.1021 1.1043 1.5221 1.5254 1.0989 1.5222 1.5255 1.0988 1.1018 1.1076 1.1019 1.1018 1.1076 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 7 8 3 3 3 8 8 15 4 4 4 7 7 17 1 1 1 11 11 13 2 2 2 12 12 14 3 3 5 4 4 6 9 9 9 21 21 22 10 10 10 24 24 25 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 8 15 16 15 16 16 7 17 18 17 18 18 11 13 19 13 19 19 12 14 20 14 20 20 5 9 9 6 10 10 21 22 23 22 23 23 24 25 26 25 26 26 117.5203 117.5266 111.4674 103.8998 109.8307 110.0633 110.8685 110.5107 111.5175 103.876 109.8161 110.0758 110.84 110.5161 106.3316 110.2496 103.1266 112.755 110.022 113.679 106.3388 110.2548 103.1486 112.7341 110.0315 113.6616 124.2803 109.6362 126.0574 124.2835 109.6246 126.0665 110.7177 108.6624 110.8126 108.8505 109.3288 108.4123 110.7148 108.6745 110.8183 108.8493 109.3236 108.4038 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 7 7 12 12 12 8 8 3 3 3 15 15 15 16 16 16 1 1 13 13 19 19 1 1 1 11 11 11 19 19 19 2 2 14 14 20 20 2 2 2 12 12 12 20 20 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 7 7 7 11 11 8 8 8 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 8 15 16 5 9 7 17 18 6 10 4 17 18 4 17 18 4 17 18 3 5 3 5 3 5 21 22 23 21 22 23 21 22 23 4 6 4 6 4 6 24 25 26 24 25 26 24 25 93.1405 -148.3653 -30.1393 1.3719 -176.8635 92.7534 -148.7266 -30.5141 1.1908 -177.0717 -89.8315 155.4251 32.8514 155.4328 40.6894 -81.8843 32.8551 -81.8883 155.538 -95.8979 85.9056 143.1709 -35.0255 15.1196 -163.0769 58.9795 178.4748 -62.5101 177.6488 -62.8558 56.1592 -56.2406 63.2547 -177.7302 -96.6113 85.1647 142.4588 -35.7652 14.4395 -163.7844 58.8594 178.3591 -62.6254 177.5278 -62.9726 56.0429 -56.3809 63.1188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.8911999999999 AuxInfo=1/0/N:13,14,7,8,9,10,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26BrBrOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s1;s2;s3s5s9;s4s6s10;s9;s10;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.221952 0.000000 3.748288 6.322366 0.000000 6.322401 3.748583 3.216397 0.000000 3.327678 5.539553 2.269151 3.342169 0.000000 5.539787 3.327496 3.342195 2.269139 3.353307 0.000000 5.027813 6.016967 1.455682 2.414603 2.734888 3.523470 0.000000 6.016810 5.028023 2.414610 1.455666 3.523464 2.734810 1.525309 0.000000 1.969464 6.693869 2.330186 4.717769 2.473539 3.715444 3.703714 4.358704 0.000000 6.694220 1.969464 4.717774 2.330170 3.715420 2.473534 4.358725 3.703672 5.286412 0.000000 2.823643 5.980706 1.381075 3.518950 1.204613 3.192962 2.433639 3.260308 1.516044 4.314789 0.000000 5.980936 2.823656 3.518980 1.381074 3.192962 1.204610 3.260335 2.433596 4.314809 1.516030 3.393082 0.000000 2.891883 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0.17779 0.15650 0.18990 1.17419 0.81434 0.72426 0.69666 0.92756 0.88581 0.91856 0.17811 0.15765 0.18844 0.51130 0.25271 0.50158 0.23834 0.51130 0.25270 0.50158 0.23834 0.50032 0.18234 0.50032 0.18234 0.51023 0.24256 0.50109 0.21594 0.50724 0.24318 0.51023 0.24255 0.50108 0.21593 0.50724 0.24317 0.0041 -2.9659 -0.0204 2.9660 -113.8810 -93.5552 -104.1186 0.0296 -8.4115 0.0672 -10.0294 10.2964 -0.2670 0.0296 -8.4115 0.0672 0.0714 -173.8226 -0.5060 0.2064 -60.2871 -0.1643 -0.1196 -53.6882 -0.3164 -12.6372 -4507.3928 -1354.1589 -587.4075 -0.0780 -318.6271 -0.2282 -2.7405 -301.6570 -2.7595 -980.2012 -772.7769 -323.5344 -1.5001 -100.7045 0.0805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.8911999999999 AuxInfo=1/0/N:13,14,7,8,9,10,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26BrBrOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s1;s2;s3s5s9;s4s6s10;s9;s10;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.882257 0.000000 3.570404 6.386491 0.000000 6.391185 3.579176 3.270915 0.000000 3.558695 5.700445 2.340145 3.247106 0.000000 5.686634 3.551540 3.235148 2.340160 3.225659 0.000000 4.841234 6.011549 1.488886 2.496104 2.802786 3.508967 0.000000 6.006500 4.847092 2.495239 1.489034 3.515900 2.803024 1.530283 0.000000 2.054499 7.022160 2.386083 4.806593 2.473667 3.703355 3.783499 4.546545 0.000000 7.037464 2.054193 4.806848 2.385970 3.720172 2.473802 4.547222 3.783720 5.326337 0.000000 2.880388 6.177124 1.395871 3.518679 1.249949 3.091780 2.466949 3.318263 1.522146 4.369357 0.000000 6.178245 2.880302 3.514133 1.395874 3.101301 1.249922 3.315676 2.467163 4.363226 1.522210 3.370519 0.000000 2.952476 6.708998 3.651075 5.268574 2.963465 3.721920 4.901987 5.376794 1.525383 5.090826 2.537689 4.451890 0.000000 6.720476 2.952387 5.262985 3.647078 3.724094 2.966872 5.369402 4.899423 5.086359 1.525501 4.449347 2.537533 4.447178 0.000000 5.184117 6.944014 2.054233 3.409392 3.757883 4.453082 1.102135 2.171096 4.406989 5.596763 3.268897 4.331433 5.690766 6.466624 0.000000 4.897978 6.049899 2.133524 2.584999 2.449989 3.935741 1.104337 2.182963 4.061091 4.404875 2.584557 3.472286 5.071611 5.170317 1.813059 0.000000 6.937891 5.196074 3.408789 2.054033 4.458507 3.760680 2.171249 1.102127 5.596239 4.406788 4.333417 3.270135 6.473667 5.687545 2.397316 2.670972 0.000000 6.039967 4.896522 2.583335 2.133463 3.944534 2.453982 2.182597 1.104329 4.403712 4.061544 3.475570 2.586209 5.182318 5.074484 2.670400 3.071677 1.813105 0.000000 2.540451 7.319612 2.403845 5.058619 3.319894 3.812094 3.880840 4.542334 1.098865 5.816013 2.160969 4.658206 2.209221 5.723759 4.330113 4.424738 5.554468 4.174936 0.000000 7.353958 2.540490 5.068664 2.402118 3.843256 3.321160 4.549235 3.880425 5.830651 1.098840 4.677457 2.161126 5.739919 2.209095 5.559832 4.185239 4.325460 4.423384 6.398886 0.000000 3.102753 7.600700 4.483293 6.310820 4.021038 4.612805 5.834912 6.334361 2.174795 6.091255 3.491749 5.456776 1.101755 5.353038 6.533918 6.069388 7.429658 6.036313 2.544605 6.791853 0.000000 3.946287 5.817574 3.745928 4.776644 3.154576 2.903360 4.860100 5.011336 2.152875 4.392999 2.796649 3.764657 1.107611 3.773318 5.727064 5.124635 6.108971 4.701542 2.559507 5.190122 1.797007 0.000000 3.138432 6.715214 4.100102 5.398747 2.743898 4.127938 5.181470 5.718031 2.176118 4.956436 2.774757 4.599258 1.101925 4.126389 6.042581 5.115093 6.789903 5.712327 3.115515 5.480953 1.797715 1.792217 0.000000 7.620684 3.101561 6.308569 4.480643 4.620879 4.022985 6.330313 5.833320 6.090592 2.174868 5.458773 3.491623 5.354189 1.101764 7.425568 6.029386 6.531280 6.071456 6.778176 2.545230 6.203732 4.722679 4.903527 0.000000 5.842687 3.946195 4.775662 3.738061 2.904660 3.163777 5.001614 4.855399 4.403186 2.153127 3.768331 2.797549 3.789766 1.107600 6.099129 4.682869 5.718582 5.129623 5.191804 2.558654 4.741342 3.357986 3.286717 1.796992 0.000000 6.702328 3.139654 5.382071 4.097043 4.114308 2.744593 5.704838 5.178657 4.931672 2.176329 4.580757 2.773735 4.106377 1.101970 6.777975 5.693721 6.042293 5.118328 5.445342 3.115559 4.880942 3.253586 3.967287 1.797701 1.792148 0.000000 0.9095902 0.1360630 0.1242307 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= 165 165 165 165 165 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5671 NPrTT= 27795 LenC2= 5439 LenP2D= 18237. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 166 RedAO= T EigKep= 4.11D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -638.641549670008 -638.568741590985 0.072808079023 -638.831883628798 -0.263142037813 -638.821966311831 0.009917316968 -638.896972892241 -0.075006580411 -638.941767080956 -0.044794188715 -638.942109297985 -0.000342217028 -638.942186852167 -0.000077554182 -638.942187977715 -0.000001125548 -638.942188180813 -0.000000203099 -638.942188216237 -0.000000035424 -638.942188218029 -0.000000001792 -638.942188218674 -0.000000000646 -638.942188218724 -0.000000000050 -638.942188218721 0.000000000003 -638.942188219 15 6.190856446784e+02 -3.324830634700e+03 1.146721688700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502501. IVT= 103262 IEndB= 103262 NGot= 939524096 MDV= 843350244 LenX= 843350244 LenY= 843322247 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.61108302e-03 -1.16688185e+00 -8.02251200e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016093570 0.007742887 0.011333096 -0.016101664 0.007847139 -0.011231452 0.013332058 -0.004328171 -0.012499104 -0.013321958 -0.004521909 0.012445690 -0.037155845 0.029545209 0.047560726 0.037066975 0.030315532 -0.047161732 0.004612517 -0.014820816 0.002008554 -0.004559880 -0.014811135 -0.002219651 -0.002405194 -0.008927228 -0.014418315 0.002401056 -0.009109206 0.014287009 0.037887852 -0.021999993 -0.039917018 -0.037820653 -0.022669068 0.039620315 -0.007314972 0.013811624 -0.010255366 0.007266517 0.013682907 0.010464664 -0.006098508 -0.001088263 0.000692532 -0.001642641 -0.002670154 -0.003405955 0.006101519 -0.001071034 -0.000704373 0.001659865 -0.002714936 0.003366472 -0.007376950 0.005764179 0.010653551 0.007370063 0.005936851 -0.010567115 0.004216309 0.000144977 -0.001010583 0.001674354 -0.002562580 0.001378110 -0.000072114 -0.000561841 0.003729657 -0.004221382 0.000116642 0.001006586 -0.001671326 -0.002544993 -0.001418662 0.000080431 -0.000506620 -0.003737634 0.047560726 0.016031407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -638.960840865370 -638.960840893177 -0.000000027807 -638.960840890995 0.000000002182 -638.960840903170 -0.000000012176 -638.960840904830 -0.000000001660 -638.960840904946 -0.000000000116 -638.960840904941 0.000000000004 -638.960840905 7 6.183432107070e+02 -3.283238040596e+03 1.126485616129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502501. IVT= 103262 IEndB= 103262 NGot= 939524096 MDV= 843350244 LenX= 843350244 LenY= 843322247 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829162 -18.828928 -18.783551 -18.783434 -10.053565 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5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21586 0.76895 1.02243 1.36635 1.25430 0.28151 0.55341 0.45582 0.02478 0.03111 0.02612 1.21585 0.76897 1.02851 1.36640 1.24818 0.28655 0.55330 0.45063 0.02488 0.03107 0.02601 1.13242 0.85925 0.95370 0.89636 1.18362 1.01253 1.21616 0.39276 0.17670 0.42203 1.13242 0.85925 0.95376 0.89619 1.18301 1.01272 1.21647 0.39229 0.17662 0.42306 1.13253 0.85914 0.97450 0.86665 1.08016 1.25640 1.04108 0.32381 0.42896 0.27596 1.13253 0.85914 0.97450 0.86664 1.08131 1.25538 1.04099 0.32267 0.42772 0.27803 1.17441 0.81415 0.75045 0.61830 0.82046 0.83326 0.93721 0.06953 0.13151 0.14350 1.17441 0.81415 0.75053 0.61805 0.81935 0.83586 0.93552 0.06911 0.13248 0.14287 1.17451 0.81401 0.72737 0.80227 0.73854 0.92127 0.88381 0.11047 0.13466 0.23280 1.17451 0.81401 0.72727 0.80286 0.74173 0.92271 0.87932 0.11113 0.13719 0.22975 1.17467 0.81392 0.81173 0.20863 0.81021 0.80777 0.81092 0.06250 0.01948 0.09028 1.17467 0.81393 0.81171 0.20874 0.81202 0.80693 0.81007 0.06077 0.01902 0.09206 1.17422 0.81437 0.72642 0.69261 0.92909 0.84326 0.94765 0.19224 0.10963 0.21086 1.17422 0.81437 0.72643 0.69260 0.92925 0.84398 0.94669 0.19206 0.11034 0.21030 0.51125 0.25218 0.50387 0.23793 0.51125 0.25230 0.50391 0.23800 0.50823 0.17103 0.50828 0.17115 0.50812 0.24763 0.50320 0.24354 0.50552 0.23925 0.50810 0.24750 0.50318 0.24335 0.50552 0.23940 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Br O O O O C C C C C C C C H H H H H H H H H H H H -0.000650 -0.000353 -0.245531 -0.245776 -0.239190 -0.238898 -0.292770 -0.292332 -0.539714 -0.540491 0.389894 0.390103 -0.640339 -0.640247 0.236574 0.258204 0.236449 0.258082 0.320738 0.320570 0.244251 0.253255 0.255225 0.244396 0.253466 0.255082 0.00000 -1.06534957e-02 -7.23219465e-01 4.28796721e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0271 -1.8382 0.0109 1.8385 -117.9537 -87.2992 -104.8724 0.0247 -6.7815 0.1134 -14.5786 16.0759 -1.4973 0.0247 -6.7815 0.1134 -0.9999 -106.3664 1.4357 0.1194 -26.2018 0.9951 -0.4287 -30.8834 0.4239 -14.4967 -5264.2396 -1184.8304 -413.2185 -0.0764 -207.2643 1.0277 -0.8012 -236.2821 -1.2931 -1058.4918 -870.0520 -279.8059 -0.7681 -82.7969 0.2999 0 -638.9608409 7.73E-9 4.013E-5 -10.838859,11.9520498,-1.1131908,0.0183522,-5.0418874,0.0842781 C01 [X(C8H12Br2O4)] -0.0106535 -0.7232195 0.004288 @ 0.000006810 -0.000017982 -0.000003246 0.000015363 -0.000015546 0.000016293 0.000023097 0.000022063 0.000042809 -0.000046970 0.000010188 -0.000031856 0.000031827 0.000012729 0.000031623 -0.000028197 0.000028935 -0.000015434 0.000057265 -0.000038488 0.000001244 -0.000008582 -0.000006396 -0.000005193 0.000101092 0.000108524 -0.000009369 -0.000105822 0.000096202 0.000007442 -0.000110374 -0.000086082 -0.000106998 0.000066813 -0.000069815 0.000041098 -0.000024228 -0.000071140 0.000045182 0.000025477 -0.000061490 -0.000033563 -0.000007295 0.000005352 -0.000007433 -0.000010919 -0.000004062 -0.000002969 0.000006390 0.000018850 0.000015169 0.000007541 -0.000004555 -0.000006052 -0.000055616 0.000007780 -0.000009182 0.000041963 0.000006244 0.000016509 0.000006147 0.000009278 -0.000026824 0.000009299 -0.000010459 -0.000005139 0.000010882 0.000027365 -0.000023627 -0.000003051 0.000010352 0.000030267 0.000005903 0.000000751 0.000012150 -0.000014815 0.000021402 0.000027101 319.8911999999999 AuxInfo=1/0/N:13,14,7,8,9,10,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26BrBrOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s1;s2;s3s5s9;s4s6s10;s9;s10;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000225818 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12Br2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.8911999999999 0 1 AuxInfo=1/0/N:13,14,7,8,9,10,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26BrBrOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s1;s2;s3s5s9;s4s6s10;s9;s10;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22024.inp" -scrdir="/scratch/" chk=000225818-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225818 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 79 79 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000217 0.000064 0.105267 0.032650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.033410e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 899.4483289808 166 374 166 53 53 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.8911999999999 AuxInfo=1/0/N:13,14,7,8,9,10,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26BrBrOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s1;s2;s3s5s9;s4s6s10;s9;s10;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.882257 0.000000 3.570404 6.386491 0.000000 6.391185 3.579176 3.270915 0.000000 3.558695 5.700445 2.340145 3.247106 0.000000 5.686634 3.551540 3.235148 2.340159 3.225659 0.000000 4.841234 6.011549 1.488886 2.496104 2.802787 3.508968 0.000000 6.006501 4.847091 2.495240 1.489034 3.515901 2.803024 1.530284 0.000000 2.054499 7.022160 2.386083 4.806592 2.473667 3.703355 3.783498 4.546545 0.000000 7.037463 2.054194 4.806848 2.385970 3.720171 2.473802 4.547223 3.783720 5.326337 0.000000 2.880388 6.177124 1.395871 3.518679 1.249950 3.091780 2.466949 3.318263 1.522145 4.369357 0.000000 6.178246 2.880302 3.514134 1.395874 3.101301 1.249923 3.315676 2.467163 4.363226 1.522210 3.370520 0.000000 2.952476 6.708998 3.651076 5.268574 2.963465 3.721919 4.901987 5.376794 1.525384 5.090825 2.537690 4.451890 0.000000 6.720476 2.952387 5.262986 3.647078 3.724094 2.966872 5.369403 4.899423 5.086359 1.525501 4.449348 2.537533 4.447178 0.000000 5.184117 6.944013 2.054233 3.409392 3.757883 4.453082 1.102134 2.171096 4.406989 5.596763 3.268896 4.331433 5.690766 6.466624 0.000000 4.897978 6.049899 2.133524 2.584999 2.449988 3.935741 1.104338 2.182964 4.061091 4.404875 2.584557 3.472286 5.071610 5.170316 1.813060 0.000000 6.937891 5.196074 3.408789 2.054033 4.458507 3.760680 2.171249 1.102127 5.596239 4.406788 4.333416 3.270135 6.473666 5.687545 2.397316 2.670973 0.000000 6.039968 4.896522 2.583336 2.133463 3.944535 2.453983 2.182597 1.104329 4.403712 4.061545 3.475570 2.586210 5.182318 5.074484 2.670400 3.071677 1.813105 0.000000 2.540451 7.319612 2.403844 5.058619 3.319894 3.812094 3.880840 4.542334 1.098865 5.816013 2.160968 4.658206 2.209221 5.723760 4.330113 4.424738 5.554467 4.174936 0.000000 7.353958 2.540490 5.068665 2.402118 3.843256 3.321160 4.549236 3.880426 5.830651 1.098839 4.677457 2.161126 5.739919 2.209094 5.559832 4.185239 4.325461 4.423384 6.398886 0.000000 3.102752 7.600700 4.483293 6.310820 4.021038 4.612804 5.834911 6.334361 2.174795 6.091255 3.491749 5.456776 1.101755 5.353038 6.533918 6.069388 7.429657 6.036313 2.544605 6.791853 0.000000 3.946287 5.817574 3.745929 4.776644 3.154576 2.903360 4.860101 5.011336 2.152875 4.392998 2.796649 3.764658 1.107611 3.773318 5.727064 5.124635 6.108971 4.701542 2.559508 5.190122 1.797007 0.000000 3.138432 6.715214 4.100103 5.398747 2.743898 4.127938 5.181471 5.718032 2.176119 4.956436 2.774758 4.599259 1.101925 4.126390 6.042581 5.115093 6.789903 5.712327 3.115515 5.480954 1.797715 1.792217 0.000000 7.620685 3.101562 6.308570 4.480643 4.620879 4.022986 6.330314 5.833320 6.090592 2.174869 5.458774 3.491623 5.354190 1.101764 7.425568 6.029386 6.531281 6.071457 6.778176 2.545230 6.203733 4.722679 4.903528 0.000000 5.842687 3.946195 4.775662 3.738061 2.904660 3.163776 5.001615 4.855399 4.403186 2.153126 3.768331 2.797548 3.789765 1.107600 6.099129 4.682868 5.718582 5.129624 5.191803 2.558653 4.741341 3.357985 3.286717 1.796993 0.000000 6.702328 3.139654 5.382071 4.097043 4.114308 2.744593 5.704839 5.178657 4.931672 2.176329 4.580757 2.773736 4.106377 1.101971 6.777975 5.693720 6.042293 5.118329 5.445342 3.115559 4.880942 3.253585 3.967287 1.797702 1.792148 0.000000 C8H12Br2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.8911999999999 AuxInfo=1/0/N:13,14,7,8,9,10,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26BrBrOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s1;s2;s3s5s9;s4s6s10;s9;s10;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9095901 0.1360630 0.1242307 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= 5671 NPrTT= 27795 LenC2= 5439 LenP2D= 18237. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 166 RedAO= T EigKep= 4.11D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -638.650904280237 -638.476977339216 0.173926941021 -638.820173495768 -0.343196156552 -638.821059763558 -0.000886267790 -638.917884191506 -0.096824427948 -638.959830618509 -0.041946427003 -638.960760681557 -0.000930063048 -638.960912918270 -0.000152236713 -638.960916846730 -0.000003928460 -638.960917489949 -0.000000643219 -638.960917691417 -0.000000201468 -638.960917773264 -0.000000081847 -638.960917773789 -0.000000000525 -638.960917773849 -0.000000000060 -638.960917773859 -0.000000000010 -638.960917774 15 6.183428435415e+02 -3.283236977810e+03 1.126484887514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502773. IVT= 103534 IEndB= 103534 NGot= 939524096 MDV= 843349972 LenX= 843349972 LenY= 843321975 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523666 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407171. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.39D-15 1.23D-09 XBig12= 2.27D+02 7.18D+00. AX will form 81 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.39D-15 1.23D-09 XBig12= 7.56D+01 2.02D+00. 78 vectors produced by pass 2 Test12= 7.39D-15 1.23D-09 XBig12= 2.67D-01 6.93D-02. 78 vectors produced by pass 3 Test12= 7.39D-15 1.23D-09 XBig12= 1.57D-04 1.28D-03. 52 vectors produced by pass 4 Test12= 7.39D-15 1.23D-09 XBig12= 1.59D-08 1.50D-05. 4 vectors produced by pass 5 Test12= 7.39D-15 1.23D-09 XBig12= 1.05D-12 1.06D-07. 1 vectors produced by pass 6 Test12= 7.39D-15 1.23D-09 XBig12= 2.31D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.775 -0.199 122.151 -9.642 -0.022 93.592 273.109 -0.383 190.398 -13.510 0.133 189.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1351.600S Sat Dec 9 10:34:48 2017 -18.82916 -18.82893 -18.78357 -18.78345 -10.05358 -10.05344 -9.98433 -9.98420 -9.98282 -9.98267 -9.90876 -9.90857 -1.03471 -1.02660 -0.95755 -0.95265 -0.77774 -0.77438 -0.73467 -0.69703 -0.69155 -0.65224 -0.60842 -0.57805 -0.52380 -0.51808 -0.47975 -0.47818 -0.46357 -0.44583 -0.42569 -0.42199 -0.41022 -0.40256 -0.40251 -0.38825 -0.38068 -0.36080 -0.35853 -0.34934 -0.34836 -0.33455 -0.32604 -0.31835 -0.31297 -0.29165 -0.27293 -0.26072 -0.25947 -0.24960 -0.24915 -0.24494 -0.24473 -0.10877 -0.09776 -0.03064 -0.02364 0.02284 0.02895 0.04098 0.04274 0.04342 0.04810 0.04820 0.06074 0.08767 0.09620 0.10111 0.11013 0.11998 0.12562 0.12798 0.13328 0.13440 0.15560 0.15821 0.17098 0.17766 0.18183 0.18372 0.18489 0.18909 0.20747 0.21230 0.23647 0.24242 0.25037 0.25711 0.26892 0.27060 0.28759 0.30006 0.31734 0.32509 0.34259 0.34432 0.35253 0.36015 0.36368 0.37374 0.38204 0.40453 0.41192 0.41754 0.43801 0.44698 0.44816 0.45551 0.45665 0.46119 0.46425 0.49301 0.49761 0.50208 0.52526 0.55967 0.60428 0.64376 0.65666 0.67150 0.73897 0.73921 0.77606 0.81820 0.82330 0.83412 0.85392 0.88981 0.89966 0.90713 0.93165 0.96461 0.97424 0.98884 1.02565 1.03095 1.04374 1.07655 1.08549 1.09121 1.10172 1.11562 1.13669 1.14967 1.19244 1.21471 1.26944 1.34429 1.63374 1.68640 1.71567 1.77884 6.49520 6.65561 22.35531 22.37185 22.44271 22.53662 22.54558 22.57269 22.60859 22.61533 41.47867 41.51051 41.52970 41.54077 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Br O O O O C C C C C C C C H H H H H H H H H H H H -0.000681 -0.000424 -0.245468 -0.245715 -0.239043 -0.238752 -0.292811 -0.292397 -0.539676 -0.540378 0.389688 0.389880 -0.640396 -0.640306 0.236588 0.258241 0.236467 0.258126 0.320747 0.320568 0.244267 0.253258 0.255238 0.244409 0.253479 0.255092 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O O O O C C C C C C C C -0.000681 -0.000424 -0.245468 -0.245715 -0.239043 -0.238752 0.202017 0.202196 -0.218928 -0.219809 0.389688 0.389880 0.112367 0.112673 0.00000 9.47275413e-03 7.23400150e-01 7.99367394e-03 1.75775211e+02 -1.99138246e-01 1.22151305e+02 -9.64211143e+00 -2.15664325e-02 9.35922703e+01 -0.0003 0.0004 0.0004 2.1350 5.1272 7.6474 19.3028 24.0794 36.4600 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2232 23.6207 36.4388 38.1499 66.9808 86.1216 112.1028 134.1784 143.4839 199.9183 216.0298 245.9899 248.0147 254.6704 259.6615 295.9848 312.0346 343.5678 391.4020 398.3793 467.4972 547.0970 549.2776 633.9103 641.4513 708.2142 714.1617 752.6416 804.3280 869.8850 871.4707 982.6576 984.0002 1006.1655 1025.9251 1068.2125 1069.9910 1083.5230 1088.4678 1099.0101 1109.8741 1124.3501 1203.6007 1205.4557 1229.5521 1277.7717 1322.1002 1327.3942 1355.7398 1365.6726 1394.7134 1397.3715 1431.3896 1436.2288 1458.9576 1459.0706 1464.3025 1472.6829 1643.5171 1647.3255 2987.7323 2988.3213 3032.6007 3034.3407 3087.3192 3087.4879 3110.6272 3110.8280 3111.4735 3112.1007 3128.9619 3129.3388 7.1452 6.6432 7.2696 4.9773 15.9113 5.7549 8.5389 9.4238 11.5141 2.9819 3.4218 1.6227 2.1777 1.5745 1.2587 4.6792 5.8043 2.8160 4.8119 5.4730 2.7338 4.1896 3.3870 4.5293 4.4602 6.7123 7.3718 3.1948 4.2633 3.7783 3.7649 1.5271 1.6023 2.4765 2.2027 1.5928 1.6310 4.1882 2.6740 3.1384 1.9926 2.4330 1.3139 1.3520 1.1304 1.1122 1.5212 1.6700 1.3620 1.3611 1.2050 1.2090 1.0834 1.1030 1.0416 1.0413 1.0521 1.0499 9.2381 9.6930 1.0395 1.0394 1.0559 1.0613 1.0941 1.0940 1.0923 1.0922 1.1079 1.1060 1.0975 1.0976 0.0016 0.0022 0.0057 0.0043 0.0421 0.0251 0.0632 0.1000 0.1397 0.0702 0.0941 0.0579 0.0789 0.0602 0.0500 0.2415 0.3330 0.1958 0.4343 0.5118 0.3520 0.7388 0.6021 1.0723 1.0813 1.9836 2.2152 1.0663 1.6250 1.6845 1.6847 0.8688 0.9141 1.4772 1.3660 1.0709 1.1002 2.8970 1.8665 2.2334 1.4462 1.8121 1.1214 1.1575 1.0069 1.0699 1.5667 1.7336 1.4749 1.4956 1.3811 1.3909 1.3078 1.3405 1.3063 1.3061 1.3291 1.3416 14.7022 15.4977 5.4670 5.4686 5.7215 5.7572 6.1442 6.1446 6.2269 6.2271 6.3196 6.3111 6.3308 6.3328 0.9246 0.8694 7.0474 0.7367 0.0698 0.6947 1.0745 0.0060 1.7711 4.8601 2.4976 1.1486 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