Gaussian 09 GINC-KIMIK2032 CBGUSER 000097760 EM64L-G09RevD.01 21-Jun-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 163.55899999999997 0 1 AuxInfo=1/0/N:9,7,8,6,1,3,4,5,2/E:(7,8)/CRV:7.1,8.1/rA:16ClSOO1O1CCCCHHHHHHH/rB:;;s2;s2;s3;s2s6;s1s6;s2s8;s6;s7;s7;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1888.inp" -scrdir="/scratch/" chk=000097760.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 000097760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 32 16 16 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 6 6 6 7 7 8 8 9 9 8 4 5 7 9 6 16 7 8 10 11 12 9 13 14 15 1.7875 1.4483 1.4482 1.7909 1.7881 1.4268 0.9725 1.5282 1.5334 1.095 1.0927 1.0936 1.5292 1.0944 1.0926 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 6 3 3 3 7 7 8 2 2 2 6 6 11 1 1 1 6 6 9 2 2 2 8 8 14 2 2 2 2 2 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 7 9 7 9 9 16 7 8 10 8 10 10 6 11 12 11 12 12 6 9 13 9 13 13 8 14 15 14 15 15 122.1695 108.6352 108.7727 108.8187 108.5678 96.9359 107.4192 108.5207 109.6658 107.1667 107.7817 110.8474 112.7883 105.5005 108.6524 107.3315 113.1643 111.4165 110.4548 110.7608 110.5537 106.9854 106.5414 112.0546 109.9869 105.8974 109.8202 106.974 114.1208 110.4316 109.3175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 7 7 7 16 16 16 3 3 3 8 8 8 10 10 10 3 3 3 7 7 7 10 10 10 1 1 1 6 6 6 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 11 12 6 11 12 6 11 12 8 14 15 8 14 15 8 14 15 7 8 10 2 11 12 2 11 12 2 11 12 1 9 13 1 9 13 1 9 13 2 14 15 2 14 15 2 14 15 -123.7829 114.5852 -4.8688 101.101 -20.531 -139.9849 -11.2542 -132.8861 107.6599 98.588 -25.0759 -143.6087 -126.3887 109.9473 -8.5855 -13.8282 -137.4921 103.9751 178.5678 61.0682 -61.6765 -85.1915 33.4718 158.6503 33.5043 152.1675 -82.654 157.3794 -83.9573 41.2211 -166.6921 73.0255 -47.3083 75.3475 -44.9349 -165.2687 -47.344 -167.6263 72.0399 -85.4424 35.4753 159.0886 34.9733 155.891 -80.4957 156.6299 -82.4524 41.1609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 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 16 16 16 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= 2926 NPrTT= 14069 LenC2= 2782 LenP2D= 9544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.28D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00536 0.00620 0.02240 0.02652 0.04466 0.04538 0.04761 0.05186 0.05503 0.05605 0.06729 0.06912 0.07157 0.07304 0.07690 0.07842 0.09150 0.09544 0.10294 0.11789 0.12889 0.15243 0.16706 0.18867 0.19604 0.21557 0.26292 0.26856 0.27931 0.29561 0.31212 0.34248 0.34345 0.34405 0.34444 0.34508 0.34555 0.43421 0.52692 0.63930 0.96532 RFO step: Lambda=-3.45926703D-07. 1 2 3 0.00095058 0.00000186 0.00000000 0.00000195 0.00000089 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.58699 3.08400 3.08296 3.71747 3.72457 2.77802 1.87228 2.87852 2.95248 2.09297 2.07423 2.07422 2.86828 2.08191 2.07344 2.07949 2.10364 1.90676 1.92716 1.93991 1.90703 1.61806 1.92324 1.85470 1.88766 1.95595 1.92555 1.93142 1.90769 1.83967 1.83502 1.82286 1.96029 1.99266 1.99269 1.87691 1.93004 1.82343 1.93082 1.93645 1.96170 1.82800 1.84527 1.80416 2.01239 1.96691 1.98185 -2.14374 2.06506 -0.03829 1.77629 -0.29810 -2.40144 -0.17615 -2.25054 1.92930 1.70978 -0.42334 -2.51038 -2.22118 1.92888 -0.15816 -0.23979 -2.37292 1.82323 -2.92049 1.29525 -0.80878 -1.49082 0.49797 2.80216 0.55148 2.54027 -1.43873 2.66496 -1.62944 0.67475 -2.94963 1.22416 -0.96546 1.31181 -0.79759 -2.98721 -0.81576 -2.92515 1.16842 -1.47482 0.54527 2.85943 0.60270 2.62280 -1.34622 2.77801 -1.48508 0.82908 0.00004 -0.00030 -0.00017 0.00000 -0.00008 -0.00011 0.00000 -0.00006 0.00010 -0.00002 0.00001 0.00000 -0.00008 -0.00002 0.00000 0.00001 -0.00006 0.00003 0.00000 0.00002 0.00004 -0.00001 -0.00008 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00056 -0.00045 -0.00052 -0.00077 0.00002 0.00006 0.00011 0.00037 -0.00013 0.00002 0.00010 0.00016 -0.00005 0.00003 0.00006 -0.00046 0.00035 0.00011 -0.00006 0.00021 -0.00004 -0.00017 0.00041 -0.00023 0.00011 -0.00043 -0.00006 0.00018 0.00020 0.00050 0.00045 -0.00026 -0.00034 -0.00033 0.00003 0.00021 0.00057 -0.00050 -0.00001 -0.00023 0.00009 0.00051 0.00020 -0.00005 -0.00058 -0.00002 0.00014 0.00011 0.00006 0.00051 0.00048 0.00043 0.00031 0.00028 0.00023 -0.00048 -0.00071 -0.00100 -0.00083 -0.00106 -0.00135 -0.00086 -0.00110 -0.00138 0.00308 0.00349 0.00334 0.00045 0.00103 -0.00004 0.00019 0.00076 -0.00031 0.00009 0.00067 -0.00040 -0.00056 -0.00055 0.00013 -0.00068 -0.00067 0.00001 -0.00046 -0.00044 0.00024 0.00121 0.00186 0.00118 0.00107 0.00172 0.00104 0.00051 0.00116 0.00048 0.00002 -0.00014 -0.00003 0.00002 -0.00021 -0.00022 -0.00007 -0.00014 0.00015 0.00004 0.00004 -0.00006 -0.00027 -0.00001 -0.00003 -0.00001 -0.00033 -0.00003 0.00007 0.00025 0.00014 0.00000 -0.00027 -0.00019 -0.00005 -0.00008 0.00017 0.00011 0.00003 0.00003 -0.00007 -0.00029 0.00045 -0.00010 -0.00007 0.00000 -0.00002 -0.00041 -0.00001 0.00023 0.00018 0.00016 0.00005 -0.00010 0.00020 -0.00030 0.00000 0.00030 -0.00018 0.00007 0.00057 0.00008 0.00033 0.00037 -0.00012 0.00013 -0.00017 -0.00051 -0.00049 -0.00045 -0.00079 -0.00077 -0.00015 -0.00049 -0.00047 0.00119 0.00111 0.00115 -0.00046 -0.00031 -0.00007 -0.00053 -0.00039 -0.00015 -0.00030 -0.00016 0.00008 0.00030 0.00033 -0.00006 0.00047 0.00050 0.00010 0.00020 0.00022 -0.00017 -0.00017 0.00011 0.00000 -0.00018 0.00009 -0.00001 0.00025 0.00053 0.00042 -0.00001 -0.00070 -0.00048 -0.00051 -0.00098 -0.00020 -0.00001 -0.00003 0.00052 -0.00008 0.00006 0.00004 -0.00011 -0.00007 0.00001 0.00005 -0.00079 0.00032 0.00018 0.00019 0.00035 -0.00005 -0.00043 0.00021 -0.00028 0.00003 -0.00026 0.00006 0.00021 0.00023 0.00042 0.00015 0.00018 -0.00044 -0.00041 0.00004 0.00019 0.00016 -0.00051 0.00023 -0.00006 0.00025 0.00056 0.00010 0.00015 -0.00089 -0.00002 0.00044 -0.00007 0.00012 0.00108 0.00056 0.00076 0.00067 0.00016 0.00035 -0.00065 -0.00122 -0.00149 -0.00127 -0.00185 -0.00211 -0.00101 -0.00158 -0.00185 0.00427 0.00460 0.00450 0.00000 0.00072 -0.00011 -0.00034 0.00038 -0.00045 -0.00021 0.00051 -0.00032 -0.00026 -0.00021 0.00007 -0.00021 -0.00017 0.00011 -0.00026 -0.00021 0.00007 0.00104 0.00197 0.00118 0.00089 0.00181 0.00103 0.00076 0.00168 0.00090 3.58698 3.08329 3.08247 3.71696 3.72359 2.77782 1.87227 2.87849 2.95300 2.09289 2.07430 2.07425 2.86817 2.08185 2.07345 2.07954 2.10285 1.90708 1.92733 1.94011 1.90738 1.61802 1.92281 1.85491 1.88739 1.95599 1.92529 1.93148 1.90790 1.83990 1.83544 1.82301 1.96047 1.99222 1.99228 1.87695 1.93023 1.82359 1.93032 1.93668 1.96165 1.82825 1.84583 1.80426 2.01254 1.96602 1.98184 -2.14330 2.06498 -0.03817 1.77737 -0.29753 -2.40068 -0.17548 -2.25038 1.92965 1.70913 -0.42457 -2.51187 -2.22245 1.92703 -0.16027 -0.24080 -2.37450 1.82138 -2.91622 1.29985 -0.80428 -1.49082 0.49869 2.80205 0.55113 2.54064 -1.43918 2.66475 -1.62893 0.67443 -2.94989 1.22394 -0.96539 1.31159 -0.79776 -2.98709 -0.81601 -2.92537 1.16848 -1.47378 0.54724 2.86062 0.60359 2.62461 -1.34520 2.77877 -1.48340 0.82998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000045 0.004511 0.000950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.986387e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 2 3 3 6 6 6 7 7 8 8 9 9 8 4 5 7 9 6 16 7 8 10 11 12 9 13 14 15 1.8982 1.632 1.6314 1.9672 1.971 1.4701 0.9908 1.5232 1.5624 1.1076 1.0976 1.0976 1.5178 1.1017 1.0972 1.1004 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 4 5 5 7 6 3 3 3 7 7 8 2 2 2 6 6 11 1 1 1 6 6 9 2 2 2 8 8 14 2 2 2 2 2 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 7 9 7 9 9 16 7 8 10 8 10 10 6 11 12 11 12 12 6 9 13 9 13 13 8 14 15 14 15 15 120.5295 109.2495 110.4181 111.1488 109.2647 92.7082 110.1935 106.2664 108.1552 112.068 110.3258 110.6623 109.3027 105.4052 105.139 104.4422 112.3162 114.1711 114.1725 107.5391 110.5831 104.4747 110.628 110.9504 112.3974 104.7366 105.726 103.3706 115.3012 112.6954 113.5519 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 7 7 7 16 16 16 3 3 3 8 8 8 10 10 10 3 3 3 7 7 7 10 10 10 1 1 1 6 6 6 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 11 12 6 11 12 6 11 12 8 14 15 8 14 15 8 14 15 7 8 10 2 11 12 2 11 12 2 11 12 1 9 13 1 9 13 1 9 13 2 14 15 2 14 15 2 14 -122.8272 118.319 -2.1936 101.7741 -17.0797 -137.5923 -10.0928 -128.9467 110.5407 97.9634 -24.2559 -143.8341 -127.2642 110.5166 -9.0617 -13.739 -135.9582 104.4635 -167.3318 74.2123 -46.3395 -85.4175 28.5316 160.5519 31.5974 145.5465 -82.4332 152.6908 -93.3601 38.6602 -169.0014 70.1391 -55.3168 75.161 -45.6985 -171.1544 -46.7393 -167.5988 66.9453 -84.5012 31.2416 163.8334 34.5324 150.2752 -77.133 159.1684 -85.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 163.55899999999997 AuxInfo=1/0/N:9,7,8,6,1,3,4,5,2/E:(7,8)/CRV:7.1,8.1/rA:16ClSOO1O1CCCCHHHHHHH/rB:;;s2;s2;s3;s2s6;s1s6;s2s8;s6;s7;s7;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 3.507965 0.000000 3.997169 3.235513 0.000000 3.583528 1.448331 4.544083 0.000000 4.858538 1.448238 3.468249 2.535470 0.000000 2.736733 2.646738 1.426795 3.658693 3.454676 0.000000 3.258392 1.790855 2.399213 2.638645 2.641553 1.528168 0.000000 1.787543 2.652120 2.420643 3.433807 3.682713 1.533372 2.473407 0.000000 2.730083 1.788061 2.966715 2.638491 2.635091 2.454597 2.679124 1.529246 0.000000 2.870568 3.609514 2.038893 4.431505 4.475469 1.095018 2.173799 2.202497 3.432968 0.000000 4.331352 2.377595 2.527080 3.303640 2.663064 2.200705 1.092728 3.409179 3.503667 2.711416 0.000000 3.066593 2.360048 3.331670 2.602246 3.440463 2.179809 1.093552 2.920250 3.287137 2.426040 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3.329599 1.967198 2.394962 2.941101 2.974432 1.523248 0.000000 1.898152 2.776770 2.456314 3.698628 3.955640 1.562386 2.532724 0.000000 2.816479 1.970958 3.024862 2.965191 2.944150 2.532936 2.849725 1.517830 0.000000 2.833356 3.755070 2.147369 4.671824 4.809561 1.107551 2.176593 2.193565 3.475400 0.000000 4.409985 2.490484 2.456774 3.583297 2.904351 2.189714 1.097637 3.434403 3.623459 2.767895 0.000000 3.145181 2.480262 3.368247 2.820185 3.720172 2.212302 1.097628 3.014983 3.452865 2.458078 1.842902 0.000000 2.421183 3.774747 2.683911 4.749195 4.765394 2.210366 3.490062 1.101701 2.189031 2.588920 4.279621 4.018170 0.000000 2.858603 2.502167 4.106878 2.926040 3.536166 3.475428 3.679133 2.220629 1.097219 4.302106 4.532696 4.061213 2.764042 0.000000 3.803204 2.469554 2.888893 3.733624 2.810614 2.953271 3.381291 2.191711 1.100419 3.969551 3.900632 4.198949 2.500189 1.838400 0.000000 4.375420 4.229845 0.990770 5.665762 4.597393 2.036729 3.266206 2.757255 3.546380 2.359056 3.382845 4.141308 2.584571 4.571303 3.332834 0.000000 1.5215497 1.0123217 0.7482306 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= 119 119 119 119 119 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 14069 LenC2= 2760 LenP2D= 9302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.30D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1239.12043523673 -1239.08056699289 0.039868243841 -1239.45303972817 -0.372472735282 -1239.45874805908 -0.005708330913 -1239.54460819274 -0.085860133656 -1239.54943806178 -0.004829869045 -1239.55131456790 -0.001876506118 -1239.55145244750 -0.000137879595 -1239.55145941634 -0.000006968842 -1239.55152239038 -0.000062974040 -1239.55152240404 -0.000000013656 -1239.55152267513 -0.000000271091 -1239.55152272253 -0.000000047402 -1239.55152277396 -0.000000051434 -1239.55152277511 -0.000000001150 -1239.55152277518 -0.000000000065 -1239.55152277519 -0.000000000013 -1239.55152277521 -0.000000000015 -1239.55152278 18 1.237378870590e+03 -4.359882988937e+03 1.169501255818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27380812. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50230606e+00 -5.23139494e-01 3.61863409e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 8 6 6 6 6 1 1 1 1 1 1 1 -0.011623013 0.031600425 -0.017578817 -0.110046382 -0.018520837 0.000839080 0.017741593 -0.017901820 0.008645113 0.073802502 0.165215865 -0.063933690 0.120069101 -0.135731607 0.061294387 -0.004492281 0.003898291 -0.023226302 -0.033306135 -0.015531903 -0.031443169 0.009403379 -0.015876882 0.023238544 -0.036234547 0.005357217 0.039024758 -0.005944523 0.009989609 -0.006738792 -0.000476409 -0.004718186 0.000973698 -0.001547645 0.002421397 -0.002787474 -0.005199705 -0.002021357 0.001506475 0.000487110 0.004497987 -0.001288434 0.000599721 -0.004091087 0.002005980 -0.013232766 -0.008587113 0.009468642 0.165215865 0.044564600 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1239.63137527348 -1239.63141440047 -0.000039126995 -1239.63141164902 0.000002751456 -1239.63141488977 -0.000003240751 -1239.63141527667 -0.000000386902 -1239.63141532769 -0.000000051015 -1239.63141533908 -0.000000011396 -1239.63141533958 -0.000000000498 -1239.63141533961 -0.000000000031 -1239.63141533962 -0.000000000011 -1239.63141534 10 1.235619597747e+03 -4.280602585816e+03 1.131447861191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27378123. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 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 O O O O O O O O O O O O O O O O O O O O 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 -100.719471 -88.285525 -18.811657 -18.760321 -18.759834 -10.017999 -10.013738 -9.967327 -9.961318 -9.198134 -7.878046 -7.024038 -7.010250 -7.009986 -5.897903 -5.896194 -5.894889 -0.983776 -0.962058 -0.871690 -0.827664 -0.755586 -0.715330 -0.668993 -0.575650 -0.571694 -0.521556 -0.490977 -0.461280 -0.426274 -0.416860 -0.410352 -0.398400 -0.395971 -0.383438 -0.372439 -0.332579 -0.291485 -0.287186 -0.272419 -0.242484 -0.235746 -0.232683 -0.230275 -0.082672 -0.071812 -0.049842 -0.020659 0.003884 0.010305 0.056102 0.079833 0.087218 0.103738 0.113464 0.141281 0.152644 0.161706 0.179980 0.191612 0.240240 0.246578 0.262898 0.290963 0.293772 0.307541 0.332781 0.348730 0.366712 0.373210 0.429649 0.432361 0.479528 0.537041 0.577711 0.588367 0.607165 0.625144 0.633182 0.683759 0.699877 0.714027 0.754113 0.758316 0.772497 0.792413 0.796463 0.841721 0.870073 0.899726 0.921024 0.937615 0.977612 0.979888 1.061628 1.098910 1.123059 1.139180 1.204475 1.293798 1.380940 1.477465 1.641988 5.090404 5.103324 5.110620 5.882817 5.886495 5.903285 7.294717 8.647773 22.385385 22.511612 22.573383 22.582695 41.415839 41.429223 41.450699 191.518600 217.521998 137.017061 121.098056 29.118261 29.119459 29.119469 15.960383 15.958430 15.954143 15.953524 21.398324 18.405025 20.479584 20.497411 20.497817 17.467544 17.472431 17.476012 2.477009 2.610738 2.856580 1.991953 2.406636 1.674080 2.299869 2.089901 1.752910 1.406711 1.374385 1.386599 1.712616 1.596258 1.853329 1.635359 1.516171 1.945663 2.125808 2.181966 2.340748 2.330722 2.316667 2.212762 2.291426 2.072107 2.357899 3.023228 2.500569 2.562214 2.410888 2.361358 1.741353 1.759895 1.372904 1.670887 1.416642 1.614653 1.373222 1.397952 1.819942 1.589799 1.564766 1.626536 1.371990 1.469229 1.920189 1.551880 1.626684 1.702911 2.555038 2.095047 2.057748 1.827844 2.232336 2.536393 2.822920 2.549357 3.075637 2.626859 2.588712 2.535980 2.897300 3.008182 3.002688 2.806190 2.758716 2.735810 2.769738 2.581305 3.164819 3.011897 3.055084 3.136657 3.099494 2.824755 3.161046 2.586785 2.808231 2.942541 2.876662 3.131378 3.186678 4.729517 4.644606 4.835857 13.817295 13.891397 13.877035 16.532025 16.519396 16.556352 29.678721 34.765196 57.417555 57.405184 57.372374 57.394252 105.857688 105.856811 105.850793 495.261775 561.732451 1.235619597747D+03 PT520.200S 2017-06-21T20:59:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S O O O C C C C H H H H H H H 0.050542 1.182377 -0.394878 -0.590797 -0.588088 -0.110072 -0.625491 -0.531025 -0.574597 0.284613 0.312600 0.294111 0.329532 0.316606 0.293064 0.351504 0.00000 -10.01800 -10.01374 -9.96733 -9.96132 -9.19813 -7.87805 -7.02404 -7.01025 -7.00999 -5.89790 -5.89619 -5.89489 -0.98378 -0.96206 -0.87169 -0.82766 -0.75559 -0.71533 -0.66899 -0.57565 -0.57169 -0.52156 -0.49098 -0.46128 -0.42627 -0.41686 -0.41035 -0.39840 -0.39597 -0.38344 -0.37244 -0.33258 -0.29149 -0.28719 -0.27242 -0.24248 -0.23575 -0.23268 -0.23027 -0.08267 -0.07181 -0.04984 -0.02066 0.00388 0.01030 0.05610 0.07983 0.08722 0.10374 0.11346 0.14128 0.15264 0.16171 0.17998 0.19161 0.24024 0.24658 0.26290 0.29096 0.29377 0.30754 0.33278 0.34873 0.36671 0.37321 0.42965 0.43236 0.47953 0.53704 0.57771 0.58837 0.60716 0.62514 0.63318 0.68376 0.69988 0.71403 0.75411 0.75832 0.77250 0.79241 0.79646 0.84172 0.87007 0.89973 0.92102 0.93761 0.97761 0.97989 1.06163 1.09891 1.12306 1.13918 1.20448 1.29380 1.38094 1.47746 1.64199 5.09040 5.10332 5.11062 5.88282 5.88649 5.90329 7.29472 8.64777 22.38538 22.51161 22.57338 22.58270 41.41584 41.42922 41.45070 191.51860 217.52200 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71947 -88.28553 -18.81166 -18.76032 -18.75983 -10.01800 -10.01374 -9.96733 -9.96132 -9.19813 -7.87805 -7.02404 -7.01025 -7.00999 -5.89790 -5.89619 -5.89489 -0.98378 -0.96206 -0.87169 -0.82766 -0.75559 -0.71533 -0.66899 -0.57565 -0.57169 -0.52156 -0.49098 -0.46128 -0.42627 -0.41686 -0.41035 -0.39840 -0.39597 -0.38344 -0.37244 -0.33258 -0.29149 -0.28719 -0.27242 -0.24248 -0.23575 -0.23268 -0.23027 -0.08267 -0.07181 -0.04984 -0.02066 0.00388 0.01030 0.05610 0.07983 0.08722 0.10374 0.11346 0.14128 0.15264 0.16171 0.17998 0.19161 0.24024 0.24658 0.26290 0.29096 0.29377 0.30754 0.33278 0.34873 0.36671 0.37321 0.42965 0.43236 0.47953 0.53704 0.57771 0.58837 0.60716 0.62514 0.63318 0.68376 0.69988 0.71403 0.75411 0.75832 0.77250 0.79241 0.79646 0.84172 0.87007 0.89973 0.92102 0.93761 0.97761 0.97989 1.06163 1.09891 1.12306 1.13918 1.20448 1.29380 1.38094 1.47746 1.64199 5.09040 5.10332 5.11062 5.88282 5.88649 5.90329 7.29472 8.64777 22.38538 22.51161 22.57338 22.58270 41.41584 41.42922 41.45070 191.51860 217.52200 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 0.00000 -0.00121 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00082 0.00042 -0.00052 0.01950 0.02389 -0.01139 0.01247 -0.00501 0.00610 0.00257 0.00002 -0.00705 -0.00237 -0.00031 0.00170 -0.00200 -0.00148 0.00425 -0.00213 0.00078 0.00007 0.00015 -0.00011 0.00021 -0.00006 -0.00002 0.00021 0.00063 -0.00869 -0.00011 0.00086 0.00154 -0.00264 0.00217 0.00031 0.00059 -0.00048 -0.00409 -0.00092 -0.00221 -0.00208 0.00276 0.00012 0.00053 0.00282 0.00305 -0.00608 0.00428 -0.00072 -0.00184 -0.00383 -0.00016 0.00100 0.00249 0.00128 -0.00735 0.01114 0.00338 -0.01393 -0.00058 -0.00427 0.00415 0.00153 0.00122 -0.00418 -0.00874 -0.00591 -0.00221 0.00450 0.00049 -0.00657 0.01201 -0.00094 -0.00541 0.00753 -0.00374 0.00160 0.00484 0.00069 0.00981 0.00734 0.00676 0.00214 -0.00093 -0.00032 0.00150 0.00044 0.00008 0.00010 -0.00214 0.00074 -0.00418 -0.00001 0.11078 -0.00048 0.00001 0.00037 -0.00009 0.00003 0.00014 -0.00022 0.00010 -1.51547 0.67118 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.32928 0.00000 -0.00345 -0.00010 -0.00011 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0.10474 0.08013 -0.00252 0.01385 -0.01288 0.07575 -0.00981 0.04191 -0.26785 -0.34460 0.12650 0.02728 0.18822 -0.02372 -0.08729 -0.13355 0.08733 0.13119 -0.02994 0.62124 -0.14670 -0.13282 0.42517 0.27904 -0.55687 -0.34933 0.40283 0.45059 -0.23805 0.18778 -0.08784 -0.34175 0.21998 0.06360 -0.54819 -0.01283 -0.00083 0.02256 0.01162 -0.01077 -0.00629 0.00457 0.01527 0.00180 -0.00172 0.00192 -0.01080 0.00872 0.00497 -0.02087 0.00108 0.00293 0.00003 0.00000 0.00069 -0.00003 -0.00001 0.00055 -0.00043 0.00000 0.00144 0.00084 0.00010 -0.00019 -0.00040 -0.00003 -0.00032 0.00004 -0.00041 0.01007 -0.00423 0.00124 -0.01416 0.02680 0.01824 0.01845 0.02054 -0.05361 -0.10355 0.02040 -0.03029 0.04366 -0.04673 -0.00081 0.00533 -0.01136 0.06898 -0.00812 -0.07574 -0.02684 0.01173 0.03330 -0.02306 -0.00176 -0.02745 0.01081 -0.04135 -0.16326 -0.03191 0.17800 -0.46365 1.05677 -0.49673 -0.22183 0.13150 -0.44872 -0.81742 0.17837 0.36398 0.33273 0.17507 0.29550 0.20370 -0.05684 -0.18916 0.14531 -0.15061 0.40220 0.11658 0.00402 -0.18080 0.21811 -0.38848 -0.26087 -0.30097 -0.08489 -0.19952 0.01419 0.11656 -0.02437 -0.04534 -0.35579 -0.04704 0.17216 -0.22305 0.30786 -0.40105 -0.70976 -0.47914 -1.57281 -0.11778 0.24264 -0.67047 -0.42581 0.14465 0.55989 0.29521 0.01069 0.15348 -0.03454 -0.04804 -0.34373 -0.02169 0.10895 0.18493 0.05225 0.00495 -0.01141 0.01374 0.03450 -0.01707 0.00131 -0.05691 -0.02445 -0.04567 -0.01514 -0.04338 0.00699 0.00836 -0.02485 0.00032 -0.01174 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74385 1.22401 0.97431 1.01192 1.08582 0.92942 1.80180 1.78681 1.79847 0.22755 0.22899 0.22788 0.90936 0.71599 0.86628 0.94692 0.65515 0.87920 0.74105 1.22736 0.97768 1.00600 1.14613 0.57627 1.79699 1.79654 1.79760 0.20942 0.20821 0.20981 0.69657 0.70422 0.70082 0.44058 0.28922 0.50721 1.13238 0.85943 0.94791 0.92455 1.11782 1.06082 1.25152 0.34279 0.33653 0.44852 1.13289 0.85891 0.97943 1.02283 1.19015 0.89393 1.16995 0.48091 0.33322 0.48422 1.13289 0.85890 0.97985 1.02227 1.08143 0.99640 1.17559 0.41989 0.38896 0.48902 1.17449 0.81413 0.74605 0.54280 0.93857 0.72960 0.86560 0.18555 0.00444 0.08961 1.17435 0.81404 0.72617 0.76071 0.81703 0.96309 0.86075 0.06034 0.24724 0.15391 1.17456 0.81395 0.73264 0.71616 0.91739 0.73531 0.87857 0.18151 0.09579 0.17112 1.17435 0.81409 0.72526 0.74141 0.80455 0.98264 0.85021 0.04159 0.25868 0.12765 0.51022 0.20747 0.49929 0.19349 0.50174 0.19855 0.50868 0.17679 0.49994 0.18953 0.49993 0.20541 0.48572 0.15802 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S O O O C C C C H H H H H H H -0.013740 0.968332 -0.422283 -0.546427 -0.545210 -0.090846 -0.577617 -0.416997 -0.520430 0.282313 0.307213 0.299717 0.314531 0.310522 0.294666 0.356255 0.00000 -2.78914956e+00 -7.85781096e-01 3.34950504e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0893 -1.9973 0.8514 7.4143 -76.1602 -76.4271 -60.9614 5.4873 -2.3831 4.1302 -4.9773 -5.2442 10.2215 5.4873 -2.3831 4.1302 -45.2460 -49.9111 4.4327 -16.0169 -32.7179 3.9220 -1.4622 -15.6876 5.9067 11.6471 -1034.1205 -706.9194 -272.3322 108.0965 -23.8763 72.2980 5.1785 -7.7602 10.8427 -288.5476 -206.8010 -156.5614 9.6623 -5.9432 21.1462 0 -1239.6314153 8.604E-9 7.311E-5 -3.7005188,-3.8989231,7.5994419,4.0796443,-1.7717435,3.0706845 C01 [X(C4H7Cl1O3S1)] -2.7891496 -0.7857811 0.3349505 @ -0.000005868 0.000031104 -0.000025356 0.000041969 0.000096814 0.000019829 0.000034208 0.000070930 -0.000017550 -0.000050913 -0.000275117 0.000114292 -0.000042976 0.000171598 -0.000069513 0.000016633 -0.000121791 -0.000097137 -0.000034332 -0.000019081 0.000106167 0.000025243 0.000025316 0.000183674 0.000045901 0.000032829 -0.000158619 0.000009255 -0.000020839 0.000018335 0.000003409 0.000000588 -0.000042125 -0.000004357 -0.000000263 -0.000006574 0.000017975 0.000016608 -0.000002312 0.000000410 -0.000010951 0.000022264 -0.000036407 -0.000026917 -0.000007858 -0.000020152 0.000029172 -0.000037515 163.55899999999997 AuxInfo=1/0/N:9,7,8,6,1,3,4,5,2/E:(7,8)/CRV:7.1,8.1/rA:16ClSOO1O1CCCCHHHHHHH/rB:;;s2;s2;s3;s2s6;s1s6;s2s8;s6;s7;s7;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000097760 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H7ClO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.55899999999997 0 1 AuxInfo=1/0/N:9,7,8,6,1,3,4,5,2/E:(7,8)/CRV:7.1,8.1/rA:16ClSOO1O1CCCCHHHHHHH/rB:;;s2;s2;s3;s2s6;s1s6;s2s8;s6;s7;s7;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8194.inp" -scrdir="/scratch/" chk=000097760-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 000097760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 32 16 16 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000226 0.000084 0.015425 0.007236 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.599063e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 673.9037528573 120 268 120 44 44 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.55899999999997 AuxInfo=1/0/N:9,7,8,6,1,3,4,5,2/E:(7,8)/CRV:7.1,8.1/rA:16ClSOO1O1CCCCHHHHHHH/rB:;;s2;s2;s3;s2s6;s1s6;s2s8;s6;s7;s7;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 3.655023 0.000000 4.112361 3.346704 0.000000 3.777276 1.631981 4.819300 0.000000 5.188608 1.631430 3.693410 2.833706 0.000000 2.798475 2.789654 1.470067 3.930769 3.761354 0.000000 3.329599 1.967198 2.394962 2.941101 2.974432 1.523248 0.000000 1.898152 2.776770 2.456314 3.698628 3.955639 1.562386 2.532724 0.000000 2.816479 1.970958 3.024862 2.965190 2.944150 2.532936 2.849725 1.517829 0.000000 2.833356 3.755069 2.147369 4.671824 4.809561 1.107551 2.176592 2.193566 3.475400 0.000000 4.409985 2.490484 2.456774 3.583297 2.904350 2.189715 1.097637 3.434403 3.623459 2.767895 0.000000 3.145180 2.480262 3.368246 2.820185 3.720172 2.212302 1.097628 3.014982 3.452865 2.458078 1.842902 0.000000 2.421183 3.774747 2.683911 4.749195 4.765394 2.210366 3.490061 1.101702 2.189032 2.588921 4.279622 4.018170 0.000000 2.858602 2.502167 4.106878 2.926039 3.536166 3.475428 3.679133 2.220629 1.097219 4.302106 4.532696 4.061213 2.764043 0.000000 3.803204 2.469555 2.888894 3.733624 2.810615 2.953271 3.381291 2.191711 1.100419 3.969552 3.900633 4.198950 2.500190 1.838400 0.000000 4.375420 4.229844 0.990770 5.665762 4.597392 2.036729 3.266206 2.757255 3.546380 2.359056 3.382845 4.141308 2.584571 4.571303 3.332835 0.000000 C4H7ClO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.55899999999997 AuxInfo=1/0/N:9,7,8,6,1,3,4,5,2/E:(7,8)/CRV:7.1,8.1/rA:16ClSOO1O1CCCCHHHHHHH/rB:;;s2;s2;s3;s2s6;s1s6;s2s8;s6;s7;s7;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;; 1.5215499 1.0123219 0.7482307 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= 2926 NPrTT= 14069 LenC2= 2760 LenP2D= 9302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.30D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1239.15907526182 -1237.99884360062 1.160231661201 -1238.90373801145 -0.904894410830 -1239.42070392086 -0.516965909408 -1239.55053033492 -0.129826414060 -1239.54486452979 0.005665805127 -1239.59198509017 -0.047120560381 -1239.63122620938 -0.039241119212 -1239.63132990146 -0.000103692074 -1239.63145406497 -0.000124163517 -1239.63145925117 -0.000005186194 -1239.63146009238 -0.000000841211 -1239.63139807584 0.000062016539 -1239.63139832282 -0.000000246983 -1239.63139807411 0.000000248713 -1239.63139841842 -0.000000344308 -1239.63139843064 -0.000000012225 -1239.63139843228 -0.000000001641 -1239.63139843253 -0.000000000250 -1239.63139843254 -0.000000000009 -1239.63139843253 0.000000000013 -1239.63139843 21 1.235619598749e+03 -4.280602783406e+03 1.131448033367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27378319. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27365661. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.56D-15 1.96D-09 XBig12= 1.85D+02 6.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.56D-15 1.96D-09 XBig12= 1.50D+02 3.21D+00. 48 vectors produced by pass 2 Test12= 6.56D-15 1.96D-09 XBig12= 6.20D-01 1.96D-01. 48 vectors produced by pass 3 Test12= 6.56D-15 1.96D-09 XBig12= 5.41D-04 3.59D-03. 41 vectors produced by pass 4 Test12= 6.56D-15 1.96D-09 XBig12= 1.22D-07 4.99D-05. 5 vectors produced by pass 5 Test12= 6.56D-15 1.96D-09 XBig12= 4.96D-12 2.43D-07. 2 vectors produced by pass 6 Test12= 6.56D-15 1.96D-09 XBig12= 5.95D-16 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 240 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.380 -3.239 89.245 -2.620 5.461 71.326 190.152 -25.010 208.177 -16.468 32.940 136.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT384S 2017-06-21T21:00:49.000+02:00 -100.71946 -88.28553 -18.81165 -18.76032 -18.75984 -10.01800 -10.01373 -9.96733 -9.96132 -9.19812 -7.87805 -7.02403 -7.01024 -7.00997 -5.89791 -5.89620 -5.89490 -0.98377 -0.96206 -0.87169 -0.82766 -0.75558 -0.71533 -0.66899 -0.57565 -0.57169 -0.52155 -0.49097 -0.46128 -0.42628 -0.41686 -0.41035 -0.39840 -0.39597 -0.38344 -0.37244 -0.33257 -0.29148 -0.28717 -0.27241 -0.24249 -0.23575 -0.23268 -0.23028 -0.08267 -0.07181 -0.04984 -0.02066 0.00387 0.01031 0.05611 0.07984 0.08723 0.10374 0.11347 0.14128 0.15266 0.16172 0.17998 0.19161 0.24025 0.24658 0.26289 0.29093 0.29378 0.30753 0.33280 0.34874 0.36672 0.37320 0.42965 0.43239 0.47951 0.53703 0.57771 0.58837 0.60714 0.62513 0.63318 0.68375 0.69988 0.71403 0.75411 0.75830 0.77249 0.79243 0.79645 0.84174 0.87008 0.89973 0.92101 0.93763 0.97761 0.97986 1.06163 1.09887 1.12306 1.13918 1.20448 1.29379 1.38093 1.47745 1.64198 5.09041 5.10331 5.11062 5.88285 5.88649 5.90329 7.29471 8.64778 22.38539 22.51161 22.57338 22.58269 41.41584 41.42922 41.45070 191.51859 217.52201 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S O O O C C C C H H H H H H H -0.013758 0.968168 -0.422248 -0.546392 -0.545187 -0.091037 -0.577523 -0.416887 -0.520355 0.282315 0.307231 0.299719 0.314536 0.310496 0.294676 0.356246 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl S O O O C C C C -0.013758 0.968168 -0.066003 -0.546392 -0.545187 0.191279 0.029427 -0.102351 0.084816 0.00000 2.35232304e+00 1.69619543e+00 3.12723867e-01 9.23799031e+01 -3.23934491e+00 8.92452680e+01 -2.62001445e+00 5.46092327e+00 7.13256508e+01 -20.5786 -8.0215 -2.7760 -0.0038 -0.0017 -0.0015 54.1035 95.6976 158.1470 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 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 54.0022 95.6239 158.1469 176.5515 225.4033 255.7087 270.3208 298.6313 314.0388 363.6538 396.6504 475.3798 519.3277 548.0761 633.0126 764.0904 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