Gaussian 09 GINC-KIMIK2023 CBGUSER 000181904 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 337.39279999999985 0 1 AuxInfo=1/0/N:17,12,18,10,8,7,16,14,9,15,13,11,5,3,1,4,2,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s1s7;s7;s6s8;s8;s2s9;s3s10;s4s13s14;s5s11;s12;s16s17;s10;s12;s17;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10456.inp" -scrdir="/scratch/" chk=000181904.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000181904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 6 7 7 7 8 8 9 10 10 11 12 12 13 14 16 17 17 18 9 13 14 15 16 11 23 8 9 10 11 12 13 14 19 16 17 20 15 15 18 18 21 22 1.7099 1.7044 1.7115 1.7028 1.7156 1.3637 0.9961 1.4733 1.4068 1.405 1.4147 1.4024 1.4014 1.3956 1.0942 1.4075 1.3984 1.0932 1.4005 1.4024 1.3946 1.3975 1.0896 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 9 7 7 11 1 1 7 7 7 14 6 6 8 8 8 17 2 2 9 3 3 10 4 4 13 5 5 11 12 12 18 16 16 17 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 23 9 10 10 11 12 12 7 13 13 14 19 19 8 16 16 17 20 20 9 15 15 10 15 15 13 14 14 11 18 18 18 21 21 17 22 22 113.296 120.7874 120.2697 118.9428 120.8167 120.9042 118.279 120.2007 118.9283 120.8686 120.0109 119.64 120.3402 116.4477 123.2935 120.2568 121.0825 119.3708 119.5462 120.0898 120.002 119.9082 119.5439 119.4098 121.0463 120.2733 120.508 119.2184 119.2888 120.0731 120.638 120.4739 119.7676 119.7582 119.2649 120.0362 120.6988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 23 23 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 1 1 7 7 7 7 19 19 6 6 8 8 8 8 20 20 2 2 9 9 3 3 10 10 5 5 11 11 12 12 21 21 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 8 16 11 12 11 12 1 13 1 13 14 19 14 19 6 16 6 16 17 20 17 20 2 15 2 15 3 15 3 15 5 18 5 18 18 21 18 21 4 14 4 14 4 13 4 13 17 22 17 22 16 22 16 22 -176.3309 4.187 124.9877 -55.0752 -55.1319 124.8052 -1.415 179.1621 178.7029 -0.7199 -179.172 1.9074 0.7107 -178.2099 1.2318 -179.2694 -178.7069 0.7919 179.5325 -0.7219 -0.5289 179.2168 0.7318 -179.2307 -179.8381 0.1993 179.8495 -0.1889 -1.2375 178.724 -0.8273 179.0208 179.7095 -0.4423 -0.0944 -179.8929 -179.8396 0.3619 0.2056 -179.6316 -179.8318 0.331 -0.2131 179.6237 179.8253 -0.3379 179.6568 -0.1976 -0.1902 179.9554 0.459 -179.6876 -179.7424 0.111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 46141 LenC2= 7872 LenP2D= 24265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.82D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00878 0.01708 0.01786 0.01931 0.01991 0.02055 0.02059 0.02068 0.02073 0.02078 0.02081 0.02090 0.02094 0.02115 0.02120 0.02122 0.02140 0.02150 0.02281 0.02782 0.15625 0.15940 0.16001 0.16013 0.16080 0.16755 0.20228 0.22221 0.23807 0.24353 0.24969 0.24993 0.24996 0.24999 0.25000 0.25031 0.25341 0.26585 0.27014 0.29876 0.32862 0.34399 0.34512 0.34606 0.34647 0.34709 0.34875 0.35480 0.35724 0.40965 0.41337 0.42071 0.42278 0.44380 0.45156 0.45394 0.45564 0.46118 0.46169 0.48051 0.48834 0.49210 0.52525 RFO step: Lambda=-7.04088995D-08. 1 2 0.00037358 0.00000010 0.00000012 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.42425 3.40315 3.41638 3.39661 3.46979 2.63418 1.88035 2.82240 2.68457 2.67844 2.69255 2.67885 2.67693 2.64990 2.06316 2.67762 2.66496 2.06707 2.67621 2.66965 2.64884 2.67212 2.06688 2.06640 1.92138 2.15255 2.07696 2.05337 2.10038 2.11540 2.06681 2.09548 2.07138 2.11547 2.11792 2.08013 2.08513 2.06978 2.13822 2.07509 2.12371 2.07171 2.08775 2.10009 2.08513 2.09796 2.06525 2.10782 2.11010 2.10532 2.10651 2.07134 2.04656 2.09554 2.14109 2.09539 2.09853 2.08926 2.06416 2.10103 2.11800 -3.08242 0.04436 2.23440 -0.94474 -0.93406 2.16998 -0.09050 3.09630 3.07763 -0.01876 -3.09752 0.04789 0.01872 -3.11905 -0.03380 3.12205 -3.13888 0.01698 -3.11480 0.02112 -0.01006 3.12587 0.04291 -3.09297 3.13990 0.00403 3.13272 -0.00388 -0.01270 3.13388 0.00133 -3.13984 3.12807 -0.01309 -0.00158 3.13857 -3.13746 0.00269 0.01195 -3.12473 -3.13531 0.01120 -0.00130 3.13537 3.13517 -0.01134 -3.13972 0.00420 0.00143 -3.13783 0.00597 -3.13797 -3.13419 0.00505 0.00004 0.00001 0.00002 0.00000 0.00001 0.00004 -0.00002 0.00003 0.00006 -0.00002 0.00001 0.00001 0.00004 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00003 0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00006 -0.00005 -0.00001 0.00005 -0.00002 -0.00003 0.00003 -0.00005 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 -0.00005 -0.00002 -0.00016 0.00000 -0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00004 0.00003 0.00000 0.00005 0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00005 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00005 0.00004 -0.00002 -0.00002 -0.00004 -0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00005 0.00000 -0.00005 0.00003 -0.00004 0.00001 0.00006 0.00002 -0.00008 -0.00001 0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00008 0.00005 -0.00033 -0.00051 -0.00023 -0.00041 -0.00015 0.00013 -0.00025 0.00003 -0.00006 -0.00009 0.00003 0.00001 -0.00011 -0.00008 0.00006 0.00009 0.00009 0.00003 -0.00009 -0.00014 0.00010 0.00021 -0.00018 -0.00007 0.00000 -0.00005 0.00002 -0.00003 -0.00002 0.00000 -0.00005 -0.00002 0.00001 -0.00001 0.00007 0.00004 0.00005 0.00016 -0.00006 0.00005 0.00007 -0.00004 0.00013 0.00001 -0.00002 0.00003 -0.00005 0.00000 0.00005 0.00000 0.00008 0.00003 0.00014 0.00001 0.00007 -0.00003 0.00018 0.00006 -0.00001 0.00004 0.00011 -0.00005 0.00005 0.00001 0.00006 -0.00005 0.00002 0.00004 -0.00002 0.00001 0.00003 0.00011 -0.00002 0.00001 -0.00001 0.00001 0.00005 0.00004 0.00004 -0.00009 0.00013 -0.00007 -0.00005 0.00014 -0.00016 0.00001 0.00013 -0.00003 -0.00010 0.00016 -0.00019 0.00002 0.00005 -0.00003 -0.00002 0.00004 -0.00005 0.00002 0.00005 -0.00002 -0.00003 -0.00002 0.00005 -0.00004 -0.00004 0.00006 -0.00002 -0.00002 -0.00003 0.00005 0.00003 -0.00008 0.00006 0.00062 0.00020 0.00027 0.00053 -0.00004 0.00022 -0.00059 -0.00027 -0.00029 0.00004 0.00021 0.00038 -0.00008 0.00008 -0.00027 0.00015 -0.00052 -0.00011 0.00003 0.00000 0.00029 0.00026 0.00024 0.00033 -0.00007 0.00002 0.00035 0.00007 0.00019 -0.00010 0.00036 0.00032 -0.00006 -0.00011 -0.00026 -0.00002 -0.00022 0.00001 0.00001 0.00006 -0.00009 -0.00004 -0.00025 -0.00030 0.00004 -0.00001 0.00010 -0.00004 0.00014 0.00001 0.00004 0.00017 -0.00020 -0.00006 0.00007 -0.00002 0.00003 -0.00006 0.00002 0.00007 -0.00005 0.00005 0.00010 -0.00007 0.00004 0.00000 0.00010 -0.00004 0.00003 0.00008 0.00001 0.00002 0.00008 0.00012 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00004 -0.00007 0.00009 -0.00003 -0.00005 0.00017 -0.00016 -0.00003 0.00017 -0.00006 -0.00012 0.00012 -0.00020 0.00007 0.00004 -0.00003 -0.00001 0.00000 -0.00003 0.00004 0.00010 -0.00002 -0.00008 0.00001 0.00001 -0.00003 0.00001 0.00009 -0.00010 -0.00003 -0.00002 0.00005 0.00007 -0.00012 0.00004 0.00070 0.00025 -0.00006 0.00002 -0.00027 -0.00019 -0.00074 -0.00014 -0.00054 0.00007 0.00015 0.00029 -0.00005 0.00009 -0.00037 0.00007 -0.00045 -0.00001 0.00012 0.00003 0.00020 0.00011 0.00033 0.00054 -0.00026 -0.00005 0.00035 0.00001 0.00021 -0.00012 0.00034 0.00032 -0.00011 -0.00013 -0.00024 -0.00003 -0.00016 0.00006 0.00005 0.00022 -0.00015 0.00002 -0.00017 -0.00034 0.00017 0.00000 0.00007 -0.00001 0.00009 0.00001 0.00009 0.00017 -0.00012 -0.00004 3.42432 3.40314 3.41640 3.39655 3.46981 2.63425 1.88031 2.82245 2.68467 2.67837 2.69258 2.67885 2.67703 2.64986 2.06319 2.67769 2.66497 2.06709 2.67628 2.66977 2.64886 2.67211 2.06687 2.06642 1.92138 2.15258 2.07700 2.05331 2.10047 2.11537 2.06676 2.09565 2.07122 2.11543 2.11809 2.08008 2.08501 2.06990 2.13802 2.07516 2.12375 2.07168 2.08774 2.10008 2.08509 2.09800 2.06535 2.10780 2.11002 2.10534 2.10653 2.07131 2.04657 2.09563 2.14099 2.09536 2.09851 2.08931 2.06423 2.10091 2.11804 -3.08173 0.04461 2.23434 -0.94472 -0.93433 2.16979 -0.09124 3.09616 3.07709 -0.01869 -3.09737 0.04817 0.01868 -3.11896 -0.03418 3.12211 -3.13933 0.01696 -3.11469 0.02116 -0.00986 3.12599 0.04324 -3.09243 3.13964 0.00397 3.13307 -0.00387 -0.01249 3.13376 0.00167 -3.13952 3.12796 -0.01323 -0.00183 3.13854 -3.13762 0.00275 0.01200 -3.12451 -3.13546 0.01121 -0.00148 3.13503 3.13534 -0.01134 -3.13965 0.00419 0.00153 -3.13782 0.00606 -3.13780 -3.13431 0.00501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000018 0.002144 0.000374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.912512e-08 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 1 2 3 4 5 6 6 7 7 7 8 8 9 10 10 11 12 12 13 14 16 17 17 18 9 13 14 15 16 11 23 8 9 10 11 12 13 14 19 16 17 20 15 15 18 18 21 22 1.812 1.8009 1.8079 1.7974 1.8361 1.3939 0.995 1.4936 1.4206 1.4174 1.4248 1.4176 1.4166 1.4023 1.0918 1.4169 1.4102 1.0938 1.4162 1.4127 1.4017 1.414 1.0937 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 11 8 8 9 7 7 11 1 1 7 7 7 14 6 6 8 8 8 17 2 2 9 3 3 10 4 4 13 5 5 11 12 12 18 16 16 17 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 23 9 10 10 11 12 12 7 13 13 14 19 19 8 16 16 17 20 20 9 15 15 10 15 15 13 14 14 11 18 18 18 21 21 17 22 22 110.087 123.3321 119.0012 117.6497 120.3427 121.2038 118.4196 120.0621 118.6811 121.2074 121.3477 119.1828 119.4691 118.5899 122.511 118.8938 121.6797 118.7001 119.6195 120.326 119.469 120.2042 118.3299 120.7694 120.9001 120.6261 120.6943 118.679 117.259 120.0655 122.6755 120.0571 120.2369 119.706 118.2675 120.3799 121.3524 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 23 23 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 1 1 7 7 7 7 19 19 6 6 8 8 8 8 20 20 2 2 9 9 3 3 10 10 5 5 11 11 12 12 21 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 8 16 11 12 11 12 1 13 1 13 14 19 14 19 6 16 6 16 17 20 17 20 2 15 2 15 3 15 3 15 5 18 5 18 18 21 18 21 4 14 4 14 4 13 4 13 17 22 17 22 16 22 16 -176.6098 2.5418 128.0219 -54.1296 -53.5178 124.3308 -5.1852 177.4051 176.335 -1.0747 -177.475 2.7437 1.0728 -178.7085 -1.9368 178.8803 -179.8445 0.9726 -178.4651 1.2103 -0.5763 179.0992 2.4584 -177.214 179.903 0.2306 179.4914 -0.2225 -0.7278 179.5582 0.0763 -179.8993 179.2254 -0.7501 -0.0908 179.8269 -179.7633 0.1543 0.6847 -179.0336 -179.6401 0.6416 -0.0747 179.6433 179.6322 -0.6497 -179.8928 0.2405 0.0821 -179.7846 0.342 -179.7926 -179.5761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 337.39279999999985 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22403 0.97471 1.00897 1.09330 0.91660 1.80039 1.78790 1.80065 0.22680 0.22792 0.22734 0.90175 0.74171 0.89836 0.83107 0.60697 0.91074 0.74383 1.22402 0.97469 1.00923 1.09448 0.91288 1.79768 1.78950 1.80160 0.22707 0.22781 0.22734 0.86705 0.76203 0.90985 0.78337 0.63618 0.92790 0.74382 1.22404 0.97454 1.00950 1.09150 0.91921 1.80025 1.78802 1.80063 0.22687 0.22801 0.22752 0.89921 0.74209 0.89636 0.85310 0.61683 0.91442 0.74382 1.22403 0.97466 1.00929 1.09467 0.91043 1.78245 1.80429 1.80205 0.22837 0.22651 0.22729 0.67243 0.95142 0.91578 0.49361 0.90735 0.93418 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0.89107 0.86518 0.03465 0.25737 0.05436 1.17434 0.81416 0.75166 0.51392 0.91798 0.79591 0.92043 -0.01559 0.23107 0.13427 1.17436 0.81405 0.75383 0.52035 0.95304 0.78467 0.88828 0.14523 0.19650 0.00018 0.50863 0.21134 0.51580 0.21664 0.51699 0.24438 0.51291 0.23157 0.47048 0.16313 3.0484 -0.5797 -0.3641 3.1243 -135.3959 -139.1975 -129.5485 -0.8007 -0.6443 -2.7753 -0.6820 -4.4835 5.1655 -0.8007 -0.6443 -2.7753 182.9761 -5.7145 0.9384 47.8149 7.6323 -14.5869 68.1546 -1.1381 2.8334 -11.1258 -7228.8150 -1888.0101 -859.5546 104.0385 -231.4067 79.0645 360.5700 -122.5035 334.9086 -1575.0945 -1333.8748 -471.6475 96.5700 -38.2729 26.0799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.39279999999985 AuxInfo=1/0/N:17,12,18,10,8,7,16,14,9,15,13,11,5,3,1,4,2,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s1s7;s7;s6s8;s8;s2s9;s3s10;s4s13s14;s5s11;s12;s16s17;s10;s12;s17;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.196432 0.000000 6.424712 5.582776 0.000000 5.566869 3.217914 3.255104 0.000000 6.703290 9.121192 7.846334 9.597843 0.000000 4.852907 6.523303 5.056429 6.627007 3.041589 0.000000 2.807250 4.128632 4.103081 4.662491 5.312284 2.847448 0.000000 3.167815 5.359135 5.259787 6.154177 4.119872 2.423663 1.493551 0.000000 1.812035 2.797495 4.614218 4.116676 6.433112 3.990679 1.420615 2.565272 0.000000 4.108826 4.613599 2.764202 4.106165 5.682833 2.946393 1.417370 2.508447 2.428148 0.000000 4.260384 6.447641 5.642673 6.987359 2.786091 1.393949 2.531980 1.424835 3.699001 3.106302 0.000000 3.239711 5.804767 6.322129 6.987353 4.619973 3.709221 2.536544 1.417586 3.200631 3.633237 2.441778 0.000000 2.784603 1.800871 4.113424 2.798169 7.635771 4.930198 2.471886 3.859810 1.416572 2.812781 4.905530 4.539295 0.000000 4.617433 4.094055 1.807868 2.796208 7.000536 4.116506 2.458301 3.809040 2.806881 1.402269 4.461015 4.842214 2.433437 0.000000 4.111454 2.785327 2.806660 1.797406 7.894399 4.994725 2.865122 4.357223 2.455761 2.448836 5.226611 5.229145 1.416187 1.412719 0.000000 5.124820 7.661397 6.941778 8.377504 1.836134 2.464532 3.821022 2.447218 4.906746 4.448504 1.416935 2.784234 6.201626 5.831138 6.603172 0.000000 4.340326 7.141984 7.501137 8.380322 4.120909 4.230668 3.838469 2.469428 4.559618 4.836184 2.836836 1.410234 5.927454 6.130070 6.610599 2.416937 0.000000 5.187910 7.988370 7.784737 9.012937 2.813357 3.753801 4.356299 2.862993 5.282888 5.181889 2.473261 2.446582 6.656916 6.563022 7.217303 1.401705 1.414022 0.000000 4.975158 5.705215 2.869797 4.955932 5.148906 2.621900 2.170249 2.697573 3.420119 1.091777 2.891449 3.834112 3.904456 2.159783 3.432029 4.108535 4.820193 4.945761 0.000000 2.929942 5.307351 6.401653 6.686230 5.713783 4.586195 2.735313 2.166874 3.013410 3.854776 3.429991 1.093846 4.226923 4.853153 5.022349 3.878062 2.170267 3.435171 4.252105 0.000000 4.836366 7.673878 8.359770 9.092976 4.987493 5.324337 4.712233 3.456558 5.271837 5.738412 3.930546 2.176812 6.606485 6.972630 7.364778 3.411140 1.093747 2.174525 5.763032 2.501647 0.000000 6.142510 9.032726 8.801207 10.105500 2.946244 4.633313 5.449671 3.956375 6.356159 6.245761 3.458234 3.445845 7.739268 7.634709 8.310218 2.170443 2.191845 1.093492 5.942396 4.349431 2.525029 0.000000 5.691540 7.449312 5.779271 7.510407 2.426871 0.995040 3.836117 3.258415 4.954244 3.886826 1.971280 4.411673 5.892105 5.013974 5.929884 2.511215 4.675766 3.908153 3.427257 5.374697 5.753787 4.611107 0.000000 0.4148784 0.1495892 0.1185952 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= 215 215 215 215 216 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 9591 NPrTT= 46141 LenC2= 7796 LenP2D= 23930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.42D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 214 214 214 214 216 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2834.32769984530 -2834.32198681655 0.005713028746 -2834.54001553478 -0.218028718225 -2834.54071003452 -0.000694499741 -2834.63161920308 -0.090909168558 -2834.63401534006 -0.002396136979 -2834.63447554843 -0.000460208376 -2834.63455260075 -0.000077052316 -2834.63455503886 -0.000002438113 -2834.63466850960 -0.000113470744 -2834.63466869902 -0.000000189411 -2834.63466841474 0.000000284279 -2834.63466893012 -0.000000515383 -2834.63466894124 -0.000000011124 -2834.63466894134 -0.000000000097 -2834.63466894150 -0.000000000158 -2834.63466894150 0.000000000001 -2834.63466894 17 2.826991363230e+03 -1.050588213567e+04 2.946810768312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206031. IVT= 180056 IEndB= 180056 NGot= 939524096 MDV= 586481146 LenX= 586481146 LenY= 586427805 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19931956e+00 -2.28073554e-01 -1.43266617e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.020423016 0.045799908 -0.011673067 -0.028866782 0.040548137 -0.008529842 -0.018003163 -0.043608297 0.014229679 -0.050408726 -0.001963769 0.005172983 0.030373441 -0.014234740 0.041433801 -0.007624195 -0.008719300 0.027433744 0.002599626 -0.003419315 0.002435381 0.004835601 -0.001387383 -0.001127382 -0.011602118 -0.030163091 0.006143926 0.002964307 -0.001720184 0.000912234 0.000386322 0.001538438 -0.011270663 -0.002744844 0.001080580 -0.008003051 0.018177755 -0.025417721 0.005484962 0.017277484 0.023071475 -0.008281268 0.031944529 0.000400873 -0.003175741 -0.022476751 0.010929663 -0.031141964 0.002741977 0.003667254 -0.010745226 0.008671346 0.000995091 -0.001947069 -0.001553825 0.001152766 -0.000587620 -0.000218083 -0.000435171 -0.000236703 0.001602514 0.000678036 -0.002659488 0.001816225 -0.000129848 0.000238392 -0.000315655 0.001336598 -0.004106018 0.050408726 0.017051488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2834.66166561535 -2834.66169208255 -0.000026467203 -2834.66169121563 0.000000866916 -2834.66169235946 -0.000001143827 -2834.66169236827 -0.000000008807 -2834.66169237904 -0.000000010768 -2834.66169237935 -0.000000000319 -2834.66169237943 -0.000000000076 -2834.66169237947 -0.000000000042 -2834.66169238 9 2.825623942419e+03 -1.040852405423e+04 2.898845282352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206031. IVT= 180056 IEndB= 180056 NGot= 939524096 MDV= 586481146 LenX= 586481146 LenY= 586427805 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.735669 -100.729136 -100.728582 -100.726509 -100.724595 -18.818891 -10.005490 -10.004709 -10.004588 -10.000966 -9.997817 -9.988509 -9.964445 -9.951050 -9.946139 -9.942249 -9.934144 -9.930908 -9.214468 -9.207966 -9.207452 -9.205471 -9.203494 -7.039943 -7.034470 -7.033977 -7.031713 -7.029764 -7.026921 -7.026066 -7.019891 -7.019357 -7.018918 -7.018398 -7.017514 -7.016587 -7.015390 -7.014747 -1.002542 -0.870450 -0.831666 -0.826296 -0.812259 -0.790583 -0.783631 -0.769177 -0.726128 -0.692955 -0.686185 -0.675404 -0.602390 -0.589923 -0.571891 -0.553475 -0.520336 -0.487923 -0.485241 -0.465717 -0.446816 -0.434229 -0.422389 -0.416152 -0.411955 -0.404820 -0.395931 -0.384736 -0.373642 -0.364344 -0.354268 -0.345635 -0.331495 -0.328113 -0.325191 -0.313514 -0.305509 -0.304595 -0.301587 -0.297915 -0.287837 -0.283339 -0.268668 -0.254242 -0.238201 -0.232190 -0.221979 -0.091068 -0.086239 -0.074543 -0.058270 -0.052480 -0.045863 -0.034733 0.002870 0.006967 0.034609 0.055472 0.081303 0.095102 0.116215 0.126635 0.128388 0.148630 0.167273 0.175291 0.179900 0.194236 0.211215 0.218709 0.220251 0.243626 0.254553 0.257022 0.259802 0.298750 0.304820 0.313190 0.317809 0.327831 0.332531 0.335219 0.342077 0.346309 0.349244 0.350786 0.359239 0.359981 0.367198 0.378738 0.382820 0.386353 0.391868 0.400375 0.415665 0.426765 0.441675 0.461925 0.466234 0.478193 0.483141 0.496823 0.498257 0.510551 0.520782 0.534295 0.538855 0.554316 0.584968 0.595079 0.600523 0.605770 0.631799 0.635799 0.639999 0.660099 0.662522 0.671603 0.680126 0.694951 0.708168 0.710435 0.719725 0.737392 0.756189 0.760684 0.767469 0.781206 0.808360 0.828329 0.843288 0.879616 0.890769 0.918576 0.925665 0.934275 0.940604 0.957167 0.993612 1.009734 1.022726 1.049020 1.076920 1.119828 1.139506 1.143902 1.151114 1.184572 1.213313 1.218586 1.277268 1.362503 1.429940 1.719687 5.819562 5.828165 5.846056 5.852755 5.859085 5.863928 5.876393 5.881338 5.887996 5.888673 5.892129 5.898583 5.908564 5.929635 5.990166 8.657210 8.801151 8.818044 8.895554 8.947841 22.190858 22.388464 22.505758 22.519094 22.538894 22.587727 22.628062 22.637601 22.653891 22.665310 22.752797 22.762034 41.502187 217.543451 217.705703 217.724867 217.813850 217.864489 137.016901 137.016833 137.016819 137.016794 137.016849 29.116417 15.955406 15.955161 15.955382 15.955187 15.955368 15.955069 15.953925 15.953605 15.953078 15.954892 15.954548 15.955716 21.398429 21.398389 21.398326 21.398247 21.398278 20.479903 20.478382 20.478316 20.478603 20.478595 20.496700 20.498469 20.497991 20.497962 20.498714 20.498646 20.497570 20.498260 20.497909 20.498257 2.557176 1.881767 2.091252 2.405091 2.413488 2.447163 2.957169 2.415400 1.998340 1.973297 2.150731 2.267959 1.741704 1.753309 1.845837 1.842973 1.650345 1.668987 1.414395 1.616734 1.654451 1.898422 1.776008 2.067571 1.825476 1.191319 1.348368 1.780750 1.844080 1.893414 1.618538 1.675498 1.891215 1.918882 1.876725 1.704976 2.256243 2.389807 2.345664 2.292037 2.067500 2.482657 2.603035 1.879078 1.826371 1.838960 1.747915 1.684178 2.655623 1.729348 1.719691 1.995389 2.355322 2.815380 3.126553 2.813493 1.815913 1.957097 1.971147 1.578210 1.230417 1.283541 1.453675 2.061041 1.268796 1.944599 1.106560 1.217155 1.418531 1.524999 1.195972 1.708260 1.649145 1.496991 1.363249 1.544395 1.682333 1.675158 1.783019 1.631190 1.498518 2.030921 1.991107 2.377869 2.377162 1.900111 1.722527 1.969023 1.844207 2.006783 1.902949 1.890667 1.787057 2.029775 2.075134 2.037804 1.948299 2.191537 1.904114 2.328505 2.136839 2.457078 2.508595 3.041621 2.177193 2.467329 2.718487 1.875486 2.572591 2.562650 3.139146 3.030109 2.924741 3.077905 3.058256 3.108164 2.950214 3.070931 3.151972 2.641390 2.986052 2.794120 3.122888 2.805786 2.775863 2.906468 2.644099 2.808544 2.883290 2.678106 3.015435 2.903401 3.072878 3.012905 3.102591 2.940321 3.118835 2.980229 2.990340 3.068121 3.108063 3.309883 2.827876 3.255876 3.279129 3.378815 3.512242 3.572162 3.341694 3.306675 3.556938 3.256926 2.944725 5.087741 16.523313 16.519603 16.516798 16.518068 16.557177 16.538072 16.517224 16.573914 16.575101 16.518143 16.516571 16.567147 16.590789 16.527003 16.499976 34.797462 34.872138 34.876575 34.924550 34.933588 57.408815 57.403542 57.408453 57.407919 57.407994 57.404308 57.400529 57.397590 57.398257 57.393838 57.385514 57.382440 105.845441 561.765837 561.951279 561.963495 562.060845 562.116769 2.825623942419D+03 PT1551.300S 2017-09-19T00:44:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H H H 0.076963 0.083489 0.044078 0.097378 -0.004632 -0.415015 0.619629 0.217868 -0.463104 -0.377556 0.256553 -0.351291 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217.72487 217.81385 217.86449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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-0.02074 0.04500 -0.00317 -0.02524 -0.02190 0.00800 0.00207 -0.00816 -0.03624 0.01168 -0.00056 0.00293 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22399 0.97507 1.00937 1.09544 0.92210 1.80035 1.78564 1.80120 0.22712 0.22859 0.22760 0.89722 0.70634 0.90158 0.86465 0.62666 0.93745 0.74385 1.22399 0.97508 1.00948 1.09762 0.91718 1.79622 1.78905 1.80179 0.22754 0.22827 0.22760 0.84393 0.75072 0.90892 0.79433 0.67855 0.94446 0.74385 1.22400 0.97491 1.00978 1.09431 0.92318 1.80082 1.78568 1.80073 0.22716 0.22864 0.22778 0.90227 0.70644 0.89433 0.89225 0.62895 0.93119 0.74385 1.22399 0.97506 1.00951 1.09800 0.91446 1.78064 1.80403 1.80238 0.22900 0.22680 0.22751 0.64280 0.94491 0.91695 0.52814 0.92660 0.95168 0.74384 1.22401 0.97483 1.01004 1.08755 0.93727 1.79521 1.80132 1.79076 0.22795 0.22787 0.22822 0.82615 0.90041 0.77052 0.82749 0.94929 0.73690 1.13230 0.85943 0.94816 0.90021 1.17425 1.27567 1.00862 0.38348 0.49024 0.23938 1.17433 0.81385 0.75333 0.40836 0.90506 0.89289 0.80812 -0.15226 -0.35007 0.17935 1.17428 0.81389 0.74719 0.44920 0.88465 0.83504 0.90212 -0.13788 0.24286 -0.12921 1.17443 0.81381 0.73200 0.76213 0.89636 0.80225 0.84874 0.08432 0.03253 0.24666 1.17436 0.81393 0.75422 0.53941 0.90870 0.92878 0.78465 0.05268 0.19141 0.20044 1.17440 0.81383 0.76698 0.33430 0.91225 0.82648 0.80466 -0.10888 0.17509 0.04810 1.17440 0.81399 0.75506 0.54649 0.93026 0.77009 0.90651 0.09079 0.22417 0.13155 1.17440 0.81391 0.73353 0.67956 0.87660 0.82339 0.85855 -0.07770 -0.05521 0.21662 1.17443 0.81392 0.73907 0.67511 0.92284 0.79355 0.83884 -0.01541 -0.07305 0.22396 1.17439 0.81393 0.73300 0.70625 0.78258 0.91574 0.86255 -0.03534 -0.05961 0.21399 1.17442 0.81393 0.73468 0.70773 0.85245 0.87280 0.82942 -0.00453 0.25218 0.06275 1.17438 0.81417 0.75245 0.52471 0.91015 0.79124 0.91531 -0.01260 0.23109 0.13634 1.17439 0.81407 0.75533 0.53612 0.95431 0.77968 0.87938 0.14364 0.19830 0.00955 0.50825 0.20651 0.51418 0.22109 0.51389 0.24565 0.51041 0.22880 0.47161 0.16322 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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H H H 0.025787 0.041430 0.003736 0.053691 -0.059614 -0.411740 0.567043 0.217858 -0.393230 -0.348590 0.252776 -0.343316 -0.043654 -0.093269 -0.107484 -0.295824 -0.237233 -0.244755 0.285244 0.264724 0.240465 0.260785 0.365170 0.00000 1.35150246e+00 -2.44717294e-01 -3.68671777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4352 -0.6220 -0.9371 3.6146 -136.6158 -140.7440 -130.9183 -0.4932 -2.4629 -2.3867 -0.5231 -4.6513 5.1744 -0.4932 -2.4629 -2.3867 198.7709 -2.6424 -4.4728 51.3582 9.5419 -21.5494 72.9404 0.2859 2.0280 -10.5853 -7513.7918 -2042.9484 -904.1415 134.4402 -290.3231 113.5583 389.1343 -159.9373 366.8628 -1657.0288 -1388.9289 -506.7930 109.0269 -48.9654 37.9410 0 -2834.6616924 6.783E-9 2.932E-5 -0.3889353,-3.4581091,3.8470444,-0.3666712,-1.8311397,-1.7744887 C01 [X(C12H5Cl5O1)] 1.3515025 -0.2447173 -0.3686718 @ -0.000011721 0.000049163 0.000008313 -0.000007965 0.000011564 -0.000003413 -0.000015745 -0.000013905 0.000010725 -0.000001516 -0.000002714 -0.000002381 -0.000000741 -0.000003578 0.000012767 0.000021182 -0.000021084 0.000065520 0.000008737 -0.000077626 0.000036255 0.000003461 0.000001536 -0.000003824 0.000030914 -0.000003873 -0.000038315 -0.000034728 0.000080959 -0.000027076 -0.000030485 0.000002950 -0.000081801 0.000008037 0.000006893 0.000011824 -0.000014319 0.000018878 -0.000006872 0.000063423 -0.000067932 -0.000001105 -0.000050294 0.000015956 -0.000003966 0.000064488 -0.000014630 0.000052092 0.000022450 -0.000011041 -0.000014464 -0.000046021 0.000017812 -0.000026641 0.000000818 -0.000008377 0.000005632 -0.000000281 0.000002271 -0.000000960 -0.000003109 0.000002297 0.000004039 0.000009892 -0.000002177 0.000015267 -0.000016476 0.000016657 -0.000011616 337.39279999999985 AuxInfo=1/0/N:17,12,18,10,8,7,16,14,9,15,13,11,5,3,1,4,2,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s1s7;s7;s6s8;s8;s2s9;s3s10;s4s13s14;s5s11;s12;s16s17;s10;s12;s17;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000181904 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H5Cl5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.39279999999985 0 1 AuxInfo=1/0/N:17,12,18,10,8,7,16,14,9,15,13,11,5,3,1,4,2,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s1s7;s7;s6s8;s8;s2s9;s3s10;s4s13s14;s5s11;s12;s16s17;s10;s12;s17;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5317.inp" -scrdir="/scratch/" chk=000181904-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 000181904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000047 0.026052 0.007326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.337966e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1849.3931222993 230 512 230 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.39279999999985 AuxInfo=1/0/N:17,12,18,10,8,7,16,14,9,15,13,11,5,3,1,4,2,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s1s7;s7;s6s8;s8;s2s9;s3s10;s4s13s14;s5s11;s12;s16s17;s10;s12;s17;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.196432 0.000000 6.424713 5.582776 0.000000 5.566869 3.217914 3.255104 0.000000 6.703291 9.121192 7.846335 9.597844 0.000000 4.852907 6.523302 5.056430 6.627007 3.041589 0.000000 2.807250 4.128631 4.103082 4.662490 5.312285 2.847449 0.000000 3.167815 5.359135 5.259788 6.154177 4.119872 2.423662 1.493552 0.000000 1.812035 2.797495 4.614219 4.116677 6.433112 3.990680 1.420615 2.565272 0.000000 4.108825 4.613599 2.764203 4.106165 5.682834 2.946393 1.417369 2.508447 2.428148 0.000000 4.260384 6.447641 5.642673 6.987359 2.786092 1.393949 2.531981 1.424835 3.699001 3.106302 0.000000 3.239712 5.804767 6.322130 6.987353 4.619973 3.709221 2.536545 1.417586 3.200632 3.633237 2.441778 0.000000 2.784603 1.800871 4.113425 2.798169 7.635772 4.930198 2.471886 3.859810 1.416572 2.812781 4.905530 4.539296 0.000000 4.617432 4.094055 1.807869 2.796208 7.000535 4.116506 2.458301 3.809040 2.806881 1.402269 4.461014 4.842214 2.433437 0.000000 4.111453 2.785326 2.806661 1.797407 7.894399 4.994725 2.865121 4.357223 2.455761 2.448836 5.226610 5.229145 1.416187 1.412719 0.000000 5.124820 7.661397 6.941778 8.377503 1.836134 2.464531 3.821022 2.447217 4.906745 4.448503 1.416935 2.784233 6.201626 5.831137 6.603171 0.000000 4.340326 7.141983 7.501137 8.380322 4.120909 4.230667 3.838469 2.469427 4.559618 4.836183 2.836836 1.410233 5.927454 6.130069 6.610598 2.416937 0.000000 5.187910 7.988369 7.784738 9.012937 2.813358 3.753801 4.356300 2.862992 5.282888 5.181889 2.473261 2.446581 6.656916 6.563022 7.217303 1.401705 1.414022 0.000000 4.975158 5.705215 2.869798 4.955933 5.148906 2.621900 2.170250 2.697573 3.420120 1.091778 2.891448 3.834112 3.904456 2.159784 3.432029 4.108534 4.820193 4.945761 0.000000 2.929943 5.307351 6.401654 6.686230 5.713783 4.586195 2.735313 2.166875 3.013410 3.854776 3.429992 1.093847 4.226923 4.853153 5.022349 3.878062 2.170267 3.435171 4.252105 0.000000 4.836367 7.673879 8.359771 9.092977 4.987493 5.324337 4.712234 3.456558 5.271838 5.738412 3.930546 2.176812 6.606485 6.972630 7.364778 3.411139 1.093747 2.174524 5.763032 2.501647 0.000000 6.142510 9.032726 8.801207 10.105500 2.946244 4.633312 5.449671 3.956374 6.356159 6.245760 3.458234 3.445844 7.739268 7.634708 8.310217 2.170444 2.191845 1.093492 5.942395 4.349430 2.525028 0.000000 5.691541 7.449312 5.779272 7.510407 2.426871 0.995040 3.836118 3.258415 4.954245 3.886826 1.971280 4.411674 5.892105 5.013974 5.929884 2.511215 4.675766 3.908153 3.427257 5.374697 5.753788 4.611107 0.000000 C12H5Cl5O 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 0 337.39279999999985 AuxInfo=1/0/N:17,12,18,10,8,7,16,14,9,15,13,11,5,3,1,4,2,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s7;s1s7;s7;s6s8;s8;s2s9;s3s10;s4s13s14;s5s11;s12;s16s17;s10;s12;s17;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4148784 0.1495892 0.1185952 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= 9591 NPrTT= 46141 LenC2= 7796 LenP2D= 23930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.42D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 214 214 214 214 214 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2834.39422056518 -2834.36975064501 0.024469920175 -2834.56392485706 -0.194174212052 -2834.58098611789 -0.017061260825 -2834.65791885954 -0.076932741656 -2834.66074781648 -0.002828956933 -2834.66129604261 -0.000548226138 -2834.66137018648 -0.000074143870 -2834.66137474738 -0.000004560899 -2834.66171236903 -0.000337621648 -2834.66171203745 0.000000331580 -2834.66171222776 -0.000000190313 -2834.66171279463 -0.000000566866 -2834.66171281982 -0.000000025195 -2834.66171282051 -0.000000000691 -2834.66171282065 -0.000000000137 -2834.66171282063 0.000000000019 -2834.66171282071 -0.000000000073 -2834.66171282 18 2.825624043417e+03 -1.040852428960e+04 2.898845411062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206399. IVT= 180424 IEndB= 180424 NGot= 939524096 MDV= 586480778 LenX= 586480778 LenY= 586427437 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359033277. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.71D-14 1.39D-09 XBig12= 5.46D+02 1.14D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.71D-14 1.39D-09 XBig12= 7.76D+01 1.49D+00. 69 vectors produced by pass 2 Test12= 1.71D-14 1.39D-09 XBig12= 7.70D-01 1.14D-01. 69 vectors produced by pass 3 Test12= 1.71D-14 1.39D-09 XBig12= 1.42D-03 4.22D-03. 66 vectors produced by pass 4 Test12= 1.71D-14 1.39D-09 XBig12= 7.93D-07 9.71D-05. 24 vectors produced by pass 5 Test12= 1.71D-14 1.39D-09 XBig12= 1.69D-10 1.08D-06. 3 vectors produced by pass 6 Test12= 1.71D-14 1.39D-09 XBig12= 3.03D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 369 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.907 -7.600 192.512 7.022 -12.797 100.100 466.695 -14.274 393.584 16.891 -39.639 180.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1629.400S 2017-09-19T00:51:20.000+02:00 -100.73568 -100.72913 -100.72858 -100.72652 -100.72458 -18.81889 -10.00549 -10.00472 -10.00458 -10.00096 -9.99781 -9.98851 -9.96444 -9.95105 -9.94613 -9.94225 -9.93415 -9.93091 -9.21447 -9.20796 -9.20745 -9.20548 -9.20348 -7.03995 -7.03447 -7.03397 -7.03172 -7.02975 -7.02693 -7.02607 -7.01989 -7.01935 -7.01892 -7.01839 -7.01752 -7.01659 -7.01538 -7.01474 -1.00254 -0.87045 -0.83167 -0.82630 -0.81226 -0.79058 -0.78363 -0.76917 -0.72613 -0.69295 -0.68618 -0.67540 -0.60239 -0.58992 -0.57189 -0.55347 -0.52034 -0.48792 -0.48524 -0.46572 -0.44682 -0.43423 -0.42239 -0.41615 -0.41195 -0.40482 -0.39593 -0.38473 -0.37364 -0.36434 -0.35427 -0.34564 -0.33149 -0.32811 -0.32519 -0.31352 -0.30550 -0.30460 -0.30159 -0.29792 -0.28784 -0.28335 -0.26866 -0.25424 -0.23820 -0.23219 -0.22198 -0.09107 -0.08623 -0.07454 -0.05827 -0.05248 -0.04587 -0.03473 0.00287 0.00697 0.03461 0.05547 0.08130 0.09510 0.11621 0.12664 0.12839 0.14863 0.16729 0.17530 0.17991 0.19422 0.21121 0.21871 0.22024 0.24366 0.25455 0.25707 0.25983 0.29876 0.30481 0.31317 0.31780 0.32786 0.33250 0.33521 0.34209 0.34631 0.34923 0.35079 0.35926 0.36003 0.36722 0.37874 0.38283 0.38635 0.39187 0.40037 0.41566 0.42678 0.44168 0.46191 0.46624 0.47818 0.48316 0.49682 0.49825 0.51055 0.52077 0.53428 0.53885 0.55428 0.58498 0.59510 0.60054 0.60577 0.63179 0.63580 0.64000 0.66007 0.66252 0.67160 0.68015 0.69490 0.70817 0.71041 0.71974 0.73741 0.75620 0.76069 0.76746 0.78121 0.80835 0.82835 0.84331 0.87966 0.89079 0.91857 0.92570 0.93430 0.94062 0.95718 0.99362 1.00972 1.02273 1.04905 1.07692 1.11985 1.13954 1.14389 1.15112 1.18458 1.21326 1.21856 1.27728 1.36248 1.42994 1.71967 5.81955 5.82818 5.84603 5.85274 5.85910 5.86393 5.87639 5.88134 5.88799 5.88866 5.89218 5.89857 5.90857 5.92963 5.99016 8.65722 8.80114 8.81806 8.89557 8.94785 22.19086 22.38847 22.50576 22.51909 22.53890 22.58773 22.62807 22.63760 22.65390 22.66531 22.75280 22.76204 41.50220 217.54346 217.70570 217.72487 217.81385 217.86449 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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H H H 0.025829 0.041495 0.003776 0.053690 -0.059648 -0.411710 0.566998 0.217826 -0.393218 -0.348518 0.252700 -0.343398 -0.043728 -0.093252 -0.107635 -0.295692 -0.237100 -0.244768 0.285233 0.264762 0.240408 0.260790 0.365161 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl O C C C C C C C C C C C C 0.025829 0.041495 0.003776 0.053690 -0.059648 -0.046549 0.566998 0.217826 -0.393218 -0.063285 0.252700 -0.078636 -0.043728 -0.093252 -0.107635 -0.295692 0.003308 0.016022 0.00000 1.33383103e+00 -6.73546310e-02 4.88345601e-01 2.69907403e+02 -7.59996521e+00 1.92511793e+02 7.02241472e+00 -1.27974461e+01 1.00100429e+02 -1.7747 -0.0024 0.0005 0.0022 4.8380 7.3610 28.4084 41.9545 56.8582 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 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