Gaussian 09 GINC-KIMIK2079 CBGUSER 000264150 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 312.93379999999985 0 1 AuxInfo=1/0/N:9,11,13,16,6,7,12,14,15,8,10,1,2,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:20BrClClON2C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s5s6;s6s7;s4s5s7;s6;s1s7;s8;s2s11;s3s13s14;s4s12;s9;s11;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27489.inp" -scrdir="/scratch/" chk=000264150.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 6 6 7 7 7 8 9 11 11 12 13 13 14 16 12 14 15 10 16 8 10 8 9 11 9 10 12 13 17 14 18 16 15 19 15 20 1.8599 1.7119 1.7111 1.4038 1.4123 1.3934 1.3246 1.4343 1.4296 1.4313 1.3703 1.459 1.4517 1.4357 1.0913 1.3704 1.0924 1.3629 1.3688 1.0952 1.4311 1.0732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 8 9 9 9 10 5 5 6 6 6 7 4 4 5 6 6 14 1 1 7 8 8 15 2 2 11 3 3 13 4 4 12 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 10 9 11 11 10 12 12 6 13 13 7 17 17 5 7 7 14 18 18 7 16 16 15 19 19 11 15 15 13 14 14 12 20 20 105.1927 114.1995 119.9658 118.8087 121.2255 117.8247 137.4956 104.6797 122.9391 117.0862 119.9747 117.7125 120.529 121.7585 122.6687 109.973 127.3583 119.9816 119.0673 120.9511 124.9914 127.3813 107.6272 119.2652 118.5094 122.2254 120.525 118.5194 120.9556 120.5162 118.4696 121.0142 112.5274 112.0446 135.428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 16 16 10 10 10 10 8 8 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 9 9 12 12 9 9 10 10 5 5 6 6 6 6 18 18 1 1 7 7 8 8 19 19 2 2 11 11 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 16 16 8 8 10 10 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 5 7 12 20 6 13 4 7 5 13 5 13 7 17 7 17 14 18 14 18 6 17 6 17 4 5 4 5 1 16 1 16 15 19 15 19 2 15 2 15 4 20 4 20 3 14 3 14 3 13 3 13 179.9973 -0.0029 0.0009 -179.9962 0.0023 -179.9996 179.9997 -0.0001 -0.0027 179.9992 179.9962 -0.0019 0.0008 -179.9983 -179.9981 0.0028 -0.0005 -179.9971 179.9984 0.0019 0.0012 -179.9997 179.9938 -0.0071 179.9985 -0.0016 0.0037 -179.9965 0.0095 -179.9963 -179.9973 -0.003 -179.9957 0.0013 0.0025 179.9995 -179.9968 0.0023 -0.0003 179.9988 179.9955 -0.0084 0.0014 179.9976 179.9968 -0.0007 -0.0001 -179.9976 -0.0002 179.9974 -179.9993 -0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 120 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 20 20 20 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= 6216 NPrTT= 30959 LenC2= 5486 LenP2D= 18331. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 3.82D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01553 0.01655 0.01673 0.01691 0.01753 0.01833 0.01907 0.01918 0.01923 0.02020 0.02074 0.02078 0.02129 0.02167 0.02247 0.02290 0.02355 0.14568 0.16000 0.16004 0.16033 0.18865 0.20614 0.23664 0.23815 0.24013 0.24133 0.24999 0.25000 0.25000 0.25000 0.25102 0.26339 0.28627 0.33680 0.34239 0.34536 0.34545 0.34691 0.36725 0.36919 0.37664 0.38587 0.40114 0.40397 0.42173 0.42521 0.43757 0.45340 0.49017 0.49925 0.50393 0.51941 0.59287 RFO step: Lambda=-2.84042426D-06. 1 2 0.00057825 0.00000048 0.00000034 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.64024 3.41739 3.41487 2.67909 2.68206 2.62723 2.49585 2.75765 2.70469 2.70616 2.64145 2.73384 2.73755 2.70036 2.06875 2.62850 2.06892 2.60360 2.62999 2.06512 2.70945 2.05263 1.84162 2.00048 2.08327 2.06879 2.13113 2.05210 2.39016 1.84093 2.14290 2.05713 2.08316 2.05252 2.10763 2.12304 2.13367 1.91441 2.23510 2.10787 2.08918 2.08613 2.19738 2.20350 1.88231 2.10216 2.06342 2.11761 2.07703 2.10372 2.10244 2.07826 2.10296 2.10196 1.94550 2.01634 2.32134 -3.14159 -0.00002 0.00001 -3.14159 0.00000 3.14159 3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14158 0.00000 0.00002 3.14159 0.00000 3.14159 3.14159 -0.00001 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00033 -0.00003 -0.00015 0.00027 -0.00039 -0.00009 -0.00023 -0.00002 -0.00012 0.00020 -0.00019 0.00013 0.00013 0.00016 0.00003 0.00010 -0.00012 0.00005 0.00014 -0.00009 -0.00051 -0.00004 -0.00007 0.00009 -0.00007 0.00008 -0.00001 -0.00016 0.00013 0.00003 -0.00006 0.00007 -0.00001 0.00018 -0.00008 -0.00010 0.00005 -0.00007 0.00002 -0.00020 0.00006 0.00013 0.00030 -0.00011 -0.00019 -0.00018 0.00008 0.00010 -0.00014 0.00001 0.00013 -0.00016 -0.00001 0.00018 0.00030 -0.00017 -0.00013 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 -0.00048 0.00106 0.00101 0.00041 -0.00019 -0.00016 0.00003 0.00057 -0.00012 -0.00014 0.00001 -0.00020 -0.00032 -0.00003 -0.00009 -0.00016 -0.00007 -0.00003 -0.00018 -0.00002 -0.00082 -0.00016 -0.00013 0.00018 -0.00002 0.00004 -0.00002 -0.00013 0.00008 0.00006 -0.00029 0.00020 0.00009 0.00016 0.00017 -0.00032 -0.00006 -0.00004 0.00010 -0.00045 0.00046 -0.00001 0.00033 -0.00041 0.00008 -0.00046 0.00045 0.00001 -0.00066 0.00022 0.00044 -0.00060 0.00025 0.00034 0.00004 0.00039 -0.00043 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 -0.00117 -0.00052 -0.00085 0.00044 -0.00088 -0.00012 -0.00045 -0.00030 -0.00024 0.00064 -0.00034 0.00055 0.00058 0.00043 0.00019 0.00036 -0.00031 0.00013 0.00047 -0.00027 -0.00086 0.00004 -0.00035 0.00030 -0.00034 0.00041 -0.00006 -0.00067 0.00041 0.00026 -0.00006 0.00008 -0.00002 0.00079 -0.00051 -0.00028 0.00016 -0.00015 -0.00001 -0.00060 -0.00006 0.00065 0.00115 -0.00020 -0.00095 -0.00047 0.00003 0.00045 -0.00014 -0.00007 0.00022 -0.00028 -0.00019 0.00047 0.00120 -0.00090 -0.00029 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00165 0.00054 0.00017 0.00085 -0.00107 -0.00028 -0.00042 0.00026 -0.00035 0.00050 -0.00032 0.00035 0.00027 0.00041 0.00009 0.00020 -0.00038 0.00009 0.00029 -0.00029 -0.00167 -0.00012 -0.00049 0.00048 -0.00036 0.00044 -0.00008 -0.00081 0.00049 0.00031 -0.00035 0.00029 0.00006 0.00094 -0.00034 -0.00060 0.00010 -0.00019 0.00009 -0.00105 0.00040 0.00064 0.00149 -0.00062 -0.00087 -0.00093 0.00047 0.00046 -0.00080 0.00015 0.00065 -0.00088 0.00006 0.00082 0.00124 -0.00051 -0.00073 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 3.63859 3.41793 3.41504 2.67994 2.68099 2.62695 2.49543 2.75792 2.70434 2.70666 2.64113 2.73420 2.73782 2.70077 2.06884 2.62871 2.06854 2.60370 2.63028 2.06483 2.70778 2.05251 1.84113 2.00097 2.08291 2.06923 2.13104 2.05129 2.39065 1.84125 2.14255 2.05742 2.08322 2.05346 2.10729 2.12244 2.13377 1.91422 2.23519 2.10683 2.08959 2.08677 2.19886 2.20289 1.88143 2.10123 2.06390 2.11806 2.07623 2.10387 2.10309 2.07739 2.10302 2.10277 1.94674 2.01583 2.32061 -3.14159 0.00002 -0.00001 3.14158 0.00000 -3.14159 -3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 3.14158 0.00000 -0.00002 3.14159 0.00000 -3.14159 -3.14158 0.00001 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000506 0.000117 0.003662 0.000578 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.788615e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 5 5 6 6 6 7 7 7 8 9 11 11 12 13 13 14 16 12 14 15 10 16 8 10 8 9 11 9 10 12 13 17 14 18 16 15 19 15 20 1.9263 1.8084 1.8071 1.4177 1.4193 1.3903 1.3207 1.4593 1.4313 1.432 1.3978 1.4467 1.4486 1.429 1.0947 1.3909 1.0948 1.3778 1.3917 1.0928 1.4338 1.0862 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-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 10 8 8 8 9 9 9 10 5 5 6 6 6 7 4 4 5 6 6 14 1 1 7 8 8 15 2 2 11 3 3 13 4 4 12 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 10 9 11 11 10 12 12 6 13 13 7 17 17 5 7 7 14 18 18 7 16 16 15 19 19 11 15 15 13 14 14 12 20 20 105.5172 114.6193 119.3627 118.5328 122.1045 117.5764 136.946 105.4776 122.779 117.8649 119.3561 117.6006 120.7581 121.6413 122.2503 109.6877 128.062 120.7723 119.7015 119.5262 125.9004 126.2514 107.8482 120.4446 118.2254 121.33 119.005 120.5342 120.4608 119.0757 120.4909 120.4334 111.4692 115.528 133.0028 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 16 16 10 10 10 10 8 8 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 9 9 12 12 9 9 10 10 5 5 6 6 6 6 18 18 1 1 7 7 8 8 19 19 2 2 11 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 10 10 16 16 8 8 10 10 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 5 7 12 20 6 13 4 7 5 13 5 13 7 17 7 17 14 18 14 18 6 17 6 17 4 5 4 5 1 16 1 16 15 19 15 19 2 15 2 15 4 20 4 20 3 14 3 14 3 13 3 -179.9999 -0.0009 0.0005 180.0004 0.0001 -180.0001 -180.0009 0.0002 -0.0003 179.9999 -180.0001 0.0 0.0002 -179.9999 180.0001 0.0 0.0 179.9999 -179.9999 0.0001 0.0 180.0001 -180.0001 0.0 180.0008 -0.0002 0.0009 179.9999 0.0 -180.0004 -180.0002 -0.0005 180.0001 -0.0001 -0.0001 -180.0002 180.0001 0.0 0.0002 -180.0 -180.0004 -0.0002 0.0 180.0001 -180.0003 0.0001 -0.0001 180.0002 0.0002 -180.0001 180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.93379999999985 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-0.00007 0.00100 0.00095 0.00045 0.00280 0.00073 -0.00133 0.00078 0.00228 0.00042 0.00039 0.00021 0.00046 -0.00020 -0.00005 0.00000 0.00008 0.00000 0.00001 -0.01560 -0.01074 -0.00702 -0.01423 -0.00249 -0.00118 -0.00801 -0.00981 -0.00417 -0.01062 0.01393 -0.02038 0.00783 0.02991 -0.00625 0.03334 -0.04209 -0.07891 0.02117 0.00000 0.02832 -0.03334 -0.13460 0.00000 0.04351 -0.02759 -0.01000 0.00000 0.04645 0.00001 0.00000 0.00589 0.00001 0.00001 -0.06292 0.00000 0.00000 0.01096 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.08424 -0.00001 -0.03793 -0.15146 0.00001 -0.00001 -0.01839 0.00303 0.21049 0.37952 0.00331 0.00005 -0.55396 0.37140 0.07835 0.07368 -0.23276 0.22582 -0.69468 0.18167 0.87204 -0.00031 -0.16721 -0.00009 0.47076 0.00222 -0.76594 -1.37949 0.13266 -0.00038 -0.81829 1.02700 -1.51269 0.00056 -1.59469 -0.63650 -0.00170 0.02566 0.34688 0.76650 -0.11243 0.00015 -0.32657 -0.04167 -0.00002 1.28503 -0.25461 0.00046 0.26413 -0.00019 -0.76213 0.00034 -1.06216 0.10034 -0.09849 -0.00008 -0.82559 1.51779 1.68146 -0.33118 0.99941 -0.00023 -1.04201 0.86721 -0.00149 -0.50783 -1.28430 0.00058 0.24099 -0.00006 0.49939 0.59762 0.87423 -1.09893 0.67607 -0.72526 -0.01313 -0.34609 -0.31239 0.03533 0.03034 -0.64712 0.81788 -1.40780 0.80328 0.05497 -1.63137 1.10363 -0.47405 -3.68868 -0.87815 -1.29289 -0.11314 -0.62481 -0.95198 0.00000 0.00360 0.03076 0.00000 -0.00665 -0.01075 -0.63599 0.20648 0.04574 -0.10173 -0.05593 -0.07455 -0.05838 0.03487 0.00508 0.01908 -0.05183 0.03610 0.11948 0.07028 -0.03697 -0.06933 -0.00589 0.00236 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21279 0.81111 1.27004 1.03329 1.37124 0.42072 0.24481 0.53129 0.02142 0.01366 0.01637 0.74382 1.22403 0.97456 1.00947 1.09165 0.91829 1.78938 1.79734 1.80217 0.22771 0.22722 0.22745 0.76133 0.86111 0.91531 0.63499 0.79301 0.95031 0.74382 1.22403 0.97455 1.00953 1.09222 0.91599 1.78618 1.80062 1.80207 0.22797 0.22692 0.22745 0.72060 0.90325 0.91406 0.56863 0.85414 0.94829 1.13242 0.85919 0.96148 0.89950 0.98985 1.17976 1.24476 0.15098 0.33201 0.45056 1.15972 0.83029 0.88343 0.77637 0.92307 1.14800 0.86136 -0.15298 0.25654 0.27614 1.17430 0.81390 0.75672 0.38836 0.92499 0.91334 0.79107 -0.14357 -0.34574 0.21611 1.17427 0.81393 0.75528 0.37498 0.92014 0.90596 0.81868 -0.30584 -0.10787 0.21837 1.17435 0.81388 0.76099 0.40547 0.89124 0.89722 0.79815 -0.00077 0.11760 0.22217 1.17432 0.81389 0.74946 0.59184 0.91935 0.96023 0.75462 0.03824 0.19875 0.21805 1.17435 0.81395 0.77589 0.33145 0.83062 0.87733 0.83631 0.00269 0.23944 0.19457 1.17431 0.81398 0.74807 0.53895 0.90749 0.94936 0.78407 0.05021 0.19048 0.22282 1.17428 0.81403 0.72500 0.76976 0.88669 0.85330 0.88197 0.04534 -0.06764 0.29929 1.17434 0.81397 0.75191 0.53112 0.90177 0.95748 0.77204 0.02729 0.15476 0.20403 1.17432 0.81386 0.74321 0.65869 0.87264 0.89038 0.85104 0.01217 -0.10642 0.24718 1.17433 0.81387 0.74582 0.65177 0.85001 0.91594 0.84674 -0.01867 -0.09523 0.25109 1.17444 0.81403 0.77463 0.48031 0.88225 0.83567 0.83260 0.10013 0.04932 0.20017 0.51288 0.20901 0.51163 0.22388 0.50555 0.20165 0.51359 0.20333 -1.8432 2.2030 0.0003 2.8723 -111.8529 -113.0362 -115.6395 -1.3040 -0.0006 0.0001 1.6566 0.4733 -2.1299 -1.3040 -0.0006 0.0001 -142.7197 -43.1078 -0.0134 -13.8652 -41.8018 -0.0027 -18.7591 -26.9802 -0.0011 0.0024 -6793.9352 -1415.4005 -129.1514 280.7150 0.0218 144.4076 -0.0720 0.0318 -0.0829 -1370.0272 -1216.5315 -274.1088 -0.0275 0.0029 77.7455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.93379999999985 AuxInfo=1/0/N:9,11,13,16,6,7,12,14,15,8,10,1,2,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:20BrClClON2C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s5s6;s6s7;s4s5s7;s6;s1s7;s8;s2s11;s3s13s14;s4s12;s9;s11;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.763956 0.000000 9.697734 3.269457 0.000000 4.180981 8.148508 7.571784 0.000000 5.430288 6.039729 5.173451 2.398461 0.000000 5.066544 4.112215 4.657542 4.138865 2.501832 0.000000 3.013634 6.504002 6.828151 2.341953 2.488619 2.419946 0.000000 5.780759 4.650466 4.106964 3.622491 1.390271 1.459287 2.794607 0.000000 3.650267 5.266175 6.088472 3.638224 2.914837 1.431262 1.397796 2.495253 0.000000 4.185296 6.734232 6.344961 1.417713 1.320745 2.730661 1.446688 2.281906 2.432899 0.000000 6.072891 2.764852 4.115135 5.570255 3.778521 1.432041 3.751870 2.485288 2.505566 4.159410 0.000000 1.926330 7.891938 8.259091 2.311709 3.597709 3.850537 1.448648 4.185185 2.647956 2.304352 5.127556 0.000000 7.202414 4.117368 2.765279 4.810680 2.414930 2.493196 4.223509 1.428969 3.795162 3.588131 2.843879 5.608076 0.000000 7.402532 1.808406 2.819668 6.367274 4.231448 2.454317 4.873495 2.842061 3.772442 4.959915 1.390943 6.303700 2.452378 0.000000 7.897065 2.821467 1.807070 6.047476 3.694597 2.850473 5.064719 2.448320 4.281433 4.730031 2.452034 6.507145 1.391729 1.433781 0.000000 2.957669 8.717680 8.599166 1.419284 3.526168 4.605525 2.284797 4.510560 3.674091 2.258512 5.996895 1.377767 5.846151 7.015580 6.951577 0.000000 3.415042 5.367272 6.730522 4.522211 4.009568 2.202174 2.181232 3.495920 1.094733 3.447092 2.765643 3.031170 4.690221 4.149715 4.945445 4.278660 0.000000 5.968900 2.876958 4.972408 6.208282 4.682326 2.191585 4.131435 3.481899 2.747634 4.841434 1.094824 5.366202 3.938603 2.152751 3.442550 6.415781 2.554551 0.000000 7.857415 4.992298 2.910692 4.924829 2.609218 3.475083 4.843781 2.171011 4.662961 3.918908 3.936602 6.128933 1.092815 3.453024 2.170897 6.131999 5.632804 5.031367 0.000000 3.344961 9.802991 9.600140 2.126721 4.461497 5.691044 3.360076 5.540257 4.739026 3.262271 7.082810 2.262621 6.836752 8.094889 7.987969 1.086204 5.275537 7.485552 7.035628 0.000000 0.8016998 0.1305956 0.1123018 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= 177 177 177 177 177 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 6216 NPrTT= 30959 LenC2= 5462 LenP2D= 18196. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 4.28D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 176 177 177 177 177 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1483.91997304349 -1483.93473361446 -0.014760570966 -1484.07031056811 -0.135576953650 -1484.06280576287 0.007504805239 -1484.11897175881 -0.056165995944 -1484.12604931691 -0.007077558092 -1484.12647393481 -0.000424617902 -1484.12656462084 -0.000090686033 -1484.12657075615 -0.000006135305 -1484.12657168028 -0.000000924131 -1484.12657174294 -0.000000062666 -1484.12657175168 -0.000000008734 -1484.12657175233 -0.000000000651 -1484.12657175248 -0.000000000150 -1484.12657175246 0.000000000020 -1484.12657175 15 1.470857178577e+03 -5.807089256396e+03 1.695741473317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151355435. IVT= 123485 IEndB= 123485 NGot= 402653184 MDV= 254515085 LenX= 254515085 LenY= 254480419 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.25158532e-01 8.66715088e-01 1.11250042e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.014734636 0.022917199 0.000003984 0.037662624 0.031876349 0.000005826 0.042773195 -0.024654040 -0.000002572 0.002161257 -0.002548692 0.000003190 -0.004273068 0.001952405 -0.000003591 0.000366153 0.013913359 -0.000000499 -0.018130336 -0.024616294 0.000007069 0.001169083 -0.018465044 -0.000000419 0.014277652 0.011402116 -0.000001539 0.011600024 0.006073478 -0.000003073 -0.016534401 0.002794545 0.000002144 0.017191707 -0.006963153 -0.000010187 -0.021040166 -0.006591005 0.000001285 -0.018655315 -0.020307875 -0.000005103 -0.019977086 0.018489125 0.000002543 -0.003340801 -0.012990679 0.000001625 0.000230992 0.002558008 0.000001635 0.001220177 0.001451147 -0.000001097 -0.000609845 0.002022412 -0.000000434 -0.011357213 0.001686641 -0.000000787 0.042773195 0.013268157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1484.13997932475 -1484.14002363679 -0.000044312035 -1484.14000821715 0.000015419637 -1484.14002944840 -0.000021231257 -1484.14003013197 -0.000000683567 -1484.14003020448 -0.000000072505 -1484.14003022860 -0.000000024123 -1484.14003022911 -0.000000000512 -1484.14003022942 -0.000000000313 -1484.14003022943 -0.000000000002 -1484.14003023 10 1.470138859571e+03 -5.768827107482e+03 1.677008371317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151355435. IVT= 123485 IEndB= 123485 NGot= 402653184 MDV= 254515085 LenX= 254515085 LenY= 254480419 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725020 -100.723845 -18.855359 -14.035822 -10.021827 -9.998614 -9.998368 -9.997470 -9.988530 -9.981724 -9.963642 -9.960577 -9.957222 -9.948959 -9.942674 -9.203930 -9.202739 -7.030112 -7.028918 -7.015878 -7.015214 -7.014752 -7.013973 -1.047701 -0.907562 -0.848078 -0.814624 -0.796742 -0.785057 -0.765846 -0.726625 -0.702630 -0.691233 -0.632147 -0.594401 -0.585662 -0.554776 -0.516115 -0.508519 -0.475928 -0.456808 -0.445512 -0.441875 -0.428151 -0.418470 -0.411514 -0.395686 -0.394082 -0.372406 -0.362157 -0.355554 -0.354913 -0.337644 -0.317670 -0.297508 -0.296425 -0.289662 -0.283472 -0.277076 -0.253124 -0.248850 -0.240602 -0.220245 -0.121255 -0.076926 -0.069343 -0.057632 -0.056618 -0.036695 0.000043 0.026957 0.027758 0.040471 0.042647 0.056040 0.087301 0.095564 0.099681 0.105505 0.116226 0.139506 0.148148 0.163526 0.192316 0.194111 0.204531 0.223815 0.231917 0.233572 0.261791 0.263628 0.281068 0.281393 0.283638 0.286549 0.299794 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20.478690 20.497818 20.498209 20.497775 20.498307 2.448833 1.907172 2.000097 1.334692 2.648532 1.949849 1.522077 1.644253 2.123301 1.925060 1.884251 1.855920 1.439517 1.602167 1.572112 1.726239 1.448256 1.551954 1.884745 1.292383 1.565552 1.409673 1.611468 1.157543 1.427775 2.010820 1.618945 2.245547 1.452676 1.228484 1.731174 2.287564 1.595623 1.527790 0.814053 2.554496 1.409076 1.897972 1.750351 1.573939 1.594136 1.812678 1.578902 2.657344 1.530856 1.817654 3.004114 0.438090 1.860175 0.260353 0.365492 2.281522 1.507432 1.947962 1.278621 1.306815 1.848497 1.722439 1.674832 1.123343 1.618391 1.466666 1.166430 1.531883 1.272253 1.907558 1.668889 1.286597 1.420608 1.756666 1.729174 1.666854 1.867486 1.356161 2.080252 1.682642 1.977751 1.380556 1.941699 1.474710 1.971668 1.925860 2.080917 1.843728 1.488666 2.284848 2.215721 1.464862 1.682537 2.557124 1.509837 1.912715 1.137466 2.369394 1.505225 2.475831 2.461241 2.584410 1.525639 2.540490 2.484805 2.612888 3.040408 3.516456 3.027021 2.710754 2.429226 2.669702 2.718652 2.391373 2.369926 3.122979 2.607965 2.113643 2.586703 2.320872 2.764229 2.763047 2.714863 2.735655 2.763296 2.771028 2.861849 2.967742 2.782884 2.893038 2.956884 2.952702 3.024054 3.381690 3.051674 3.823697 2.923329 2.822237 2.848400 3.087789 4.155275 5.444426 16.524376 16.519096 16.514588 16.576559 16.577425 16.511383 4.263914 34.157536 34.884158 57.403558 57.403636 57.403357 57.415996 57.400462 57.402784 57.401070 57.391643 57.396430 57.389864 57.379559 80.066275 105.842492 561.859476 562.052048 1.470138859571D+03 PT703.200S 2018-02-27T07:35:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Cl Cl O N C C C C C C C C C C C H H H H 0.053261 0.050838 0.059688 -0.200511 0.038053 0.510521 0.432101 -0.080304 -0.418753 -0.076596 -0.379737 -0.382033 -0.288716 -0.157067 -0.135670 -0.143550 0.278107 0.264491 0.292799 0.283079 0.00000 -9.99861 -9.99837 -9.99747 -9.98853 -9.98172 -9.96364 -9.96058 -9.95722 -9.94896 -9.94267 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170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72502 -100.72384 -18.85536 -14.03582 -10.02183 -9.99861 -9.99837 -9.99747 -9.98853 -9.98172 -9.96364 -9.96058 -9.95722 -9.94896 -9.94267 -9.20393 -9.20274 -7.03011 -7.02892 -7.01588 -7.01521 -7.01475 -7.01397 -1.04770 -0.90756 -0.84808 -0.81462 -0.79674 -0.78506 -0.76585 -0.72663 -0.70263 -0.69123 -0.63215 -0.59440 -0.58566 -0.55478 -0.51611 -0.50852 -0.47593 -0.45681 -0.44551 -0.44188 -0.42815 -0.41847 -0.41151 -0.39569 -0.39408 -0.37241 -0.36216 -0.35555 -0.35491 -0.33764 -0.31767 -0.29751 -0.29642 -0.28966 -0.28347 -0.27708 -0.25312 -0.24885 -0.24060 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0.15456 -1.14120 -1.11398 1.19456 -0.31497 -3.70237 0.65667 -1.25385 -0.09082 -0.71231 -0.89709 -0.00107 0.00000 0.00000 0.03338 -0.01308 -0.00661 -0.63516 0.04896 0.03495 -0.10220 -0.04850 -0.07319 -0.05882 0.04720 -0.01026 0.02796 -0.03680 0.04557 0.11496 0.07254 -0.04467 -0.07127 -0.00830 0.00403 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21498 0.80265 1.25613 1.02926 1.37160 0.42740 0.26246 0.54172 0.02149 0.01381 0.01726 0.74384 1.22400 0.97490 1.00978 1.09386 0.92237 1.78900 1.79579 1.80247 0.22820 0.22770 0.22769 0.75034 0.83688 0.91595 0.68274 0.80433 0.96746 0.74385 1.22400 0.97489 1.00983 1.09450 0.92015 1.78556 1.79930 1.80237 0.22850 0.22735 0.22769 0.70632 0.88244 0.91469 0.61811 0.86321 0.96506 1.13244 0.85917 0.96224 0.90364 0.98208 1.17732 1.24467 0.15735 0.33746 0.45242 1.15970 0.83031 0.88285 0.77135 0.92431 1.15006 0.86351 -0.15777 0.25388 0.27471 1.17433 0.81391 0.75651 0.40376 0.92220 0.90605 0.78741 -0.14539 -0.33447 0.21853 1.17428 0.81396 0.75533 0.38485 0.91708 0.90522 0.81628 -0.30105 -0.11379 0.22141 1.17437 0.81390 0.76149 0.40375 0.89134 0.89083 0.79727 -0.00803 0.12604 0.22222 1.17435 0.81392 0.74970 0.60348 0.91066 0.95598 0.74838 0.04316 0.19783 0.21960 1.17434 0.81395 0.77553 0.33050 0.82982 0.87648 0.83874 0.00297 0.23481 0.19343 1.17433 0.81400 0.74937 0.55250 0.89904 0.95022 0.77901 0.04162 0.19359 0.22732 1.17436 0.81403 0.72488 0.78578 0.87465 0.83204 0.87434 0.02950 -0.03790 0.29236 1.17436 0.81398 0.75384 0.53827 0.89636 0.95905 0.76797 0.00945 0.15968 0.20966 1.17445 0.81390 0.73879 0.70517 0.84056 0.86815 0.83832 0.01381 -0.12630 0.24588 1.17445 0.81392 0.74084 0.70185 0.81595 0.89516 0.83396 -0.00486 -0.12254 0.24912 1.17447 0.81406 0.77409 0.49704 0.88183 0.82637 0.82495 0.09980 0.04421 0.20453 0.51070 0.21109 0.50951 0.22355 0.50588 0.19843 0.50677 0.21165 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Cl Cl O N C C C C C C C C C C C H H H H 0.041252 0.002704 0.012181 -0.208806 0.047077 0.497167 0.426420 -0.073176 -0.417054 -0.070577 -0.380983 -0.364044 -0.282622 -0.112743 -0.097862 -0.141358 0.278208 0.266945 0.295689 0.281581 0.00000 -9.26647526e-01 8.17173836e-01 1.00433236e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3553 2.0770 0.0003 3.1403 -114.4789 -113.2848 -116.2503 -1.1360 -0.0001 0.0003 0.1924 1.3865 -1.5789 -1.1360 -0.0001 0.0003 -160.7827 -43.3693 -0.0110 -15.1195 -43.7318 -0.0043 -20.1958 -27.4370 0.0006 0.0008 -7038.1169 -1478.7182 -130.3919 288.6107 0.0688 149.7008 -0.0698 0.0679 -0.0826 -1415.2408 -1258.9045 -286.0515 -0.0190 0.0117 80.5773 0 -1484.1400302 9.284E-9 2.596E-4 0.1430395,1.0308624,-1.1739019,-0.8446168,-0.0001059,0.0002347 C01 [X(C11H4Br1Cl2N1O1)] -0.9266475 0.8171738 0.0001004 @ 0.000071869 -0.000341418 -0.000000020 -0.000052919 0.000014968 -0.000000064 -0.000153172 0.000023981 -0.000000115 -0.000668787 0.000004241 0.000001395 -0.000156178 0.000268764 -0.000000136 -0.000115437 -0.000068332 -0.000000262 0.000005357 0.000240738 0.000000997 -0.000181308 0.000015641 0.000000496 0.000054349 -0.000481687 0.000000306 0.000551692 -0.000134233 -0.000001956 0.000132490 0.000588229 -0.000000094 -0.000348510 0.000623270 -0.000000423 0.000152934 -0.000486293 -0.000000064 0.000109516 -0.000769575 0.000000043 0.000065937 0.000750274 0.000000337 0.000543680 -0.000243233 -0.000000279 -0.000011068 0.000033697 -0.000000080 -0.000024835 -0.000121288 0.000000015 -0.000017056 0.000087061 -0.000000051 0.000041445 -0.000004804 -0.000000045 312.93379999999985 AuxInfo=1/0/N:9,11,13,16,6,7,12,14,15,8,10,1,2,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:20BrClClON2C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s5s6;s6s7;s4s5s7;s6;s1s7;s8;s2s11;s3s13s14;s4s12;s9;s11;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000264150 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C11H4BrCl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.93379999999985 0 1 AuxInfo=1/0/N:9,11,13,16,6,7,12,14,15,8,10,1,2,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:20BrClClON2C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s5s6;s6s7;s4s5s7;s6;s1s7;s8;s2s11;s3s13s14;s4s12;s9;s11;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11982.inp" -scrdir="/scratch/" chk=000264150-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 000264150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000772 0.000257 0.008663 0.001610 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.624336e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1137.5398341507 185 419 185 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.93379999999985 AuxInfo=1/0/N:9,11,13,16,6,7,12,14,15,8,10,1,2,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:20BrClClON2C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s5s6;s6s7;s4s5s7;s6;s1s7;s8;s2s11;s3s13s14;s4s12;s9;s11;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.763956 0.000000 9.697734 3.269457 0.000000 4.180981 8.148508 7.571785 0.000000 5.430288 6.039729 5.173451 2.398461 0.000000 5.066545 4.112214 4.657542 4.138866 2.501833 0.000000 3.013634 6.504001 6.828151 2.341953 2.488620 2.419946 0.000000 5.780760 4.650466 4.106964 3.622491 1.390272 1.459287 2.794608 0.000000 3.650267 5.266175 6.088472 3.638225 2.914838 1.431262 1.397797 2.495253 0.000000 4.185297 6.734232 6.344961 1.417713 1.320745 2.730661 1.446688 2.281906 2.432899 0.000000 6.072892 2.764851 4.115135 5.570256 3.778521 1.432040 3.751870 2.485287 2.505566 4.159410 0.000000 1.926330 7.891937 8.259091 2.311708 3.597709 3.850537 1.448648 4.185185 2.647956 2.304352 5.127557 0.000000 7.202414 4.117367 2.765279 4.810681 2.414931 2.493196 4.223510 1.428969 3.795162 3.588131 2.843879 5.608077 0.000000 7.402532 1.808405 2.819668 6.367275 4.231449 2.454317 4.873496 2.842061 3.772443 4.959915 1.390943 6.303701 2.452378 0.000000 7.897065 2.821467 1.807070 6.047476 3.694597 2.850472 5.064719 2.448320 4.281433 4.730030 2.452035 6.507145 1.391728 1.433782 0.000000 2.957669 8.717680 8.599166 1.419283 3.526168 4.605526 2.284797 4.510561 3.674091 2.258513 5.996895 1.377767 5.846151 7.015580 6.951577 0.000000 3.415042 5.367271 6.730522 4.522211 4.009568 2.202174 2.181233 3.495920 1.094733 3.447092 2.765643 3.031171 4.690221 4.149715 4.945445 4.278661 0.000000 5.968900 2.876958 4.972408 6.208282 4.682326 2.191584 4.131435 3.481898 2.747634 4.841434 1.094824 5.366202 3.938602 2.152751 3.442550 6.415782 2.554551 0.000000 7.857415 4.992298 2.910692 4.924829 2.609218 3.475083 4.843781 2.171011 4.662961 3.918908 3.936602 6.128933 1.092816 3.453024 2.170896 6.131999 5.632804 5.031367 0.000000 3.344961 9.802991 9.600140 2.126720 4.461497 5.691045 3.360076 5.540257 4.739026 3.262271 7.082811 2.262621 6.836752 8.094889 7.987968 1.086203 5.275537 7.485552 7.035628 0.000000 C11H4BrCl2NO 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 0 312.93379999999985 AuxInfo=1/0/N:9,11,13,16,6,7,12,14,15,8,10,1,2,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:20BrClClON2C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s5s6;s6s7;s4s5s7;s6;s1s7;s8;s2s11;s3s13s14;s4s12;s9;s11;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;; 0.8016999 0.1305956 0.1123018 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= 6216 NPrTT= 30959 LenC2= 5462 LenP2D= 18196. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 4.28D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 177 177 177 177 177 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1483.95487752574 -1483.95978551033 -0.004907984591 -1484.08570450479 -0.125918994464 -1484.07732011900 0.008384385798 -1484.13091221628 -0.053592097286 -1484.13967047261 -0.008758256326 -1484.13996103554 -0.000290562929 -1484.14004023452 -0.000079198986 -1484.14004695332 -0.000006718801 -1484.14004809054 -0.000001137212 -1484.14004819831 -0.000000107771 -1484.14004820797 -0.000000009662 -1484.14004820930 -0.000000001335 -1484.14004820950 -0.000000000192 -1484.14004820950 -0.000000000002 -1484.14004821 15 1.470138722522e+03 -5.768826784322e+03 1.677008179440e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=151355731. IVT= 123781 IEndB= 123781 NGot= 939524096 MDV= 791385701 LenX= 791385701 LenY= 791351035 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523707 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=151238368. 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.22D-14 1.59D-09 XBig12= 8.80D+02 1.94D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.22D-14 1.59D-09 XBig12= 1.87D+02 2.41D+00. 60 vectors produced by pass 2 Test12= 1.22D-14 1.59D-09 XBig12= 2.01D+00 2.31D-01. 60 vectors produced by pass 3 Test12= 1.22D-14 1.59D-09 XBig12= 5.33D-03 1.02D-02. 60 vectors produced by pass 4 Test12= 1.22D-14 1.59D-09 XBig12= 2.62D-06 1.61D-04. 20 vectors produced by pass 5 Test12= 1.22D-14 1.59D-09 XBig12= 3.31D-10 2.45D-06. 2 vectors produced by pass 6 Test12= 1.22D-14 1.59D-09 XBig12= 5.48D-14 5.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 322 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.221 -12.732 166.121 0.006 0.011 57.095 592.818 -53.461 400.570 0.008 0.032 83.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1059.600S 2018-02-27T07:40:26.000+01:00 -100.72503 -100.72384 -18.85536 -14.03583 -10.02184 -9.99862 -9.99838 -9.99746 -9.98852 -9.98174 -9.96365 -9.96058 -9.95722 -9.94897 -9.94268 -9.20394 -9.20273 -7.03012 -7.02891 -7.01589 -7.01523 -7.01474 -7.01397 -1.04770 -0.90757 -0.84808 -0.81462 -0.79674 -0.78506 -0.76584 -0.72662 -0.70263 -0.69123 -0.63215 -0.59440 -0.58567 -0.55478 -0.51612 -0.50852 -0.47593 -0.45681 -0.44552 -0.44188 -0.42815 -0.41847 -0.41151 -0.39570 -0.39408 -0.37241 -0.36216 -0.35555 -0.35492 -0.33764 -0.31767 -0.29751 -0.29642 -0.28966 -0.28347 -0.27708 -0.25312 -0.24885 -0.24060 -0.22024 -0.12126 -0.07693 -0.06933 -0.05765 -0.05662 -0.03670 0.00004 0.02698 0.02776 0.04053 0.04265 0.05604 0.08731 0.09556 0.09963 0.10550 0.11622 0.13951 0.14815 0.16351 0.19231 0.19414 0.20454 0.22381 0.23177 0.23357 0.26180 0.26355 0.28105 0.28139 0.28362 0.28658 0.29980 0.30101 0.31990 0.32483 0.33364 0.33401 0.34514 0.34640 0.35072 0.36176 0.36625 0.37492 0.38590 0.39112 0.39508 0.39911 0.42445 0.42640 0.44183 0.44315 0.44540 0.45459 0.46404 0.47212 0.50272 0.51336 0.51784 0.53758 0.56051 0.58872 0.59724 0.62953 0.63570 0.64112 0.66256 0.66356 0.67516 0.69734 0.70462 0.70669 0.73313 0.74840 0.77293 0.80076 0.81865 0.84012 0.86794 0.88295 0.90372 0.94558 0.95187 0.97632 0.99234 1.00896 1.04351 1.05192 1.08849 1.09052 1.12826 1.17297 1.24310 1.28306 1.32792 1.37279 1.46464 1.74016 5.83856 5.83998 5.87503 5.88110 5.90393 5.94236 8.27526 8.74637 8.89506 22.22768 22.37900 22.45635 22.50368 22.54817 22.54954 22.61360 22.65949 22.68178 22.72626 22.74745 31.53165 41.49747 217.63227 217.80852 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 Br Cl Cl O N C C C C C C C C C C C H H H H 0.041262 0.002688 0.012173 -0.208804 0.047172 0.497340 0.426459 -0.073432 -0.417143 -0.070691 -0.380968 -0.364048 -0.282677 -0.112852 -0.097673 -0.141280 0.278252 0.266963 0.295694 0.281566 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Cl Cl O N C C C C C C C C C C C 0.041262 0.002688 0.012173 -0.208804 0.047172 0.497340 0.426459 -0.073432 -0.138891 -0.070691 -0.114005 -0.364048 0.013017 -0.112852 -0.097673 0.140285 0.00000 -1.03805380e+00 -6.69713015e-01 -1.00190043e-04 3.15220649e+02 -1.27322803e+01 1.66121065e+02 5.76004277e-03 1.11783463e-02 5.70951728e+01 -0.1525 0.0015 0.0021 0.0034 4.9581 8.1800 44.6544 70.6682 82.9853 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 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 44.6488 70.6679 82.9852 131.1444 174.2520 187.1738 199.8193 250.8252 285.9225 320.6341 335.5052 344.4726 375.4741 418.6425 447.8994 477.7512 506.5271 548.0977 570.6649 637.3287 640.6294 658.1882 720.5470 725.4942 748.6696 781.6212 791.7540 843.1761 861.6883 890.9210 925.4517 926.9239 930.3344 1031.9029 1096.7993 1099.1883 1196.9237 1213.8767 1234.4585 1251.3820 1273.4329 1350.7287 1398.4017 1417.6260 1427.5409 1474.3218 1519.8818 1564.1488 1605.0866 1618.2994 3152.7084 3154.8133 3181.9968 3266.9775 18.8327 9.0094 25.0013 7.3837 16.3558 24.5054 7.0154 8.0879 15.2641 10.9829 14.2823 6.3378 7.1939 3.9952 8.6167 3.4187 6.5495 8.6231 4.6576 8.0682 7.9301 8.9129 7.9935 4.8720 7.3225 3.2078 1.5146 4.7578 1.4169 1.5662 7.5633 1.5665 8.3121 9.7959 2.5571 2.1314 1.5301 6.0826 1.3888 2.4458 4.2713 2.7080 6.1316 4.4458 8.4604 7.7774 6.6341 10.4199 7.8986 8.6116 1.0928 1.0931 1.0931 1.1011 0.0221 0.0265 0.1014 0.0748 0.2926 0.5058 0.1650 0.2998 0.7352 0.6653 0.9472 0.4431 0.5976 0.4126 1.0185 0.4597 0.9901 1.5263 0.8937 1.9309 1.9175 2.2749 2.4452 1.5109 2.4182 1.1546 0.5594 1.9929 0.6199 0.7325 3.8165 0.7930 4.2388 6.1457 1.8124 1.5172 1.2915 5.2806 1.2469 2.2566 4.0810 2.9110 7.0646 5.2641 10.1582 9.9603 9.0293 15.0200 11.9893 13.2878 6.3999 6.4101 6.5208 6.9243 0.0017 0.0637 0.0610 0.5722 0.3940 0.0236 1.0336 0.2504 0.2220 1.9581 2.9643 4.8446 0.5527 3.6886 6.7913 3.1015 7.4853 40.9406 21.5072 0.7657 10.2452 10.5056 0.3007 0.0024 24.7032 9.2046 19.0535 7.9959 1.8153 14.2880 86.3801 52.7558 41.6909 86.8226 30.4004 85.3204 2.2857 10.8835 7.9395 50.9345 27.9634 26.9706 29.0788 77.3109 13.1864 58.1512 8.7163 21.7847 19.2508 11.8408 0.7655 1.6604 1.7566 5.6491 35 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.21 0.00 0.00 -0.19 0.00 0.00 0.49 0.00 0.00 -0.22 0.00 0.00 -0.21 0.00 0.00 -0.25 0.00 0.00 -0.19 0.00 0.00 -0.18 0.00 0.00 -0.25 0.00 0.00 -0.23 0.00 0.00 -0.28 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