Gaussian 09 GINC-KIMIK2106 CBGUSER 000011331 EM64L-G09RevD.01 17-Apr-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 250.44279999999992 0 1 AuxInfo=1/0/N:10,11,13,12,8,9,14,7,3,1,2,5,6,4/E:(1,2)(5,6)(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s2s7;s8;s9;s3s10s11;s4;s5s6s13;s10;s11;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27565.inp" -scrdir="/scratch/" chk=000011331.chk nprocshared=8 mem=21GB #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 000011331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 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 (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 1 2 3 4 4 5 5 6 7 7 8 9 10 10 11 11 13 13 13 8 9 12 7 13 14 19 14 8 9 10 11 12 15 12 16 14 17 18 1.7256 1.7257 1.721 1.3652 1.4249 1.3569 0.981 1.2217 1.3949 1.3948 1.395 1.3949 1.3948 1.0879 1.3949 1.0879 1.5036 1.0952 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 4 4 8 1 1 7 2 2 7 8 8 12 9 9 12 3 3 10 4 4 4 14 14 17 5 5 6 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 19 8 9 9 7 10 10 7 11 11 12 15 15 12 16 16 10 11 11 14 17 18 17 18 18 6 13 13 116.9269 111.9075 119.9837 120.0127 120.0036 121.1057 118.8969 119.9974 121.1143 118.8866 119.9991 120.0003 120.0769 119.9228 120.0021 120.0867 119.9112 119.987 120.0153 119.9976 109.7917 109.99 110.0338 108.4189 108.3903 110.1803 123.9871 110.1953 125.8176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 19 19 4 4 9 9 4 4 8 8 1 1 7 7 2 2 7 7 8 8 15 15 9 9 16 16 4 4 17 17 18 18 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 13 13 13 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 8 9 14 17 18 6 13 1 10 1 10 2 11 2 11 12 15 12 15 12 16 12 16 3 11 3 11 3 10 3 10 5 6 5 6 5 6 -90.0016 90.043 -179.321 -60.0966 61.4627 -0.0111 -179.9653 -0.005 -179.9631 179.9504 -0.0077 -0.0972 179.9639 179.9474 0.0085 -179.9607 0.0247 -0.0016 179.9838 -179.9403 0.0571 0.0 179.9973 179.9413 0.0101 -0.0441 -179.9753 -179.9404 -0.0093 0.0623 179.9934 178.6071 -1.3462 58.4233 -121.5299 -61.1733 118.8734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 27801 LenC2= 4856 LenP2D= 15632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.14D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00702 0.01351 0.02071 0.02153 0.02156 0.02156 0.02156 0.02157 0.02157 0.02160 0.02184 0.02250 0.02335 0.04220 0.06679 0.06897 0.10696 0.13462 0.14180 0.15986 0.16000 0.16524 0.22072 0.23508 0.24074 0.24492 0.24907 0.25000 0.25000 0.25076 0.25138 0.25994 0.28038 0.31576 0.32972 0.33247 0.33759 0.34250 0.35051 0.35074 0.38453 0.42484 0.42728 0.46481 0.46488 0.46542 0.50555 0.50729 0.51390 0.53552 0.91545 RFO step: Lambda=-1.30981047D-06. 1 2 0.00068682 0.00000065 0.00000126 0.00000119 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.42324 3.42315 3.43262 2.64522 2.77709 2.65524 1.88033 2.34378 2.67989 2.67992 2.66031 2.66035 2.66083 2.06374 2.66083 2.06376 2.87309 2.09227 2.09261 2.00230 1.91113 2.11766 2.11737 2.04518 2.07144 2.07596 2.13577 2.07152 2.07593 2.13571 2.05655 2.10934 2.11729 2.05658 2.10932 2.11729 2.07330 2.07339 2.13649 1.88237 1.93754 1.93662 1.90380 1.90310 1.89987 2.15846 1.88343 2.24129 -1.61247 1.61432 -3.13716 -1.05244 1.06270 -0.00075 3.13737 0.08921 -3.04576 -3.13420 0.01402 -0.08924 3.04576 3.13415 -0.01403 3.14132 -0.00223 -0.00691 3.13272 -3.14126 0.00223 0.00694 -3.13276 3.13922 -0.00080 -0.00041 -3.14043 -3.13923 0.00079 0.00045 3.14048 3.13140 -0.01388 1.02541 -2.11987 -1.04731 2.09060 -0.00025 -0.00024 -0.00026 -0.00002 0.00028 0.00006 0.00009 0.00015 0.00020 0.00019 0.00010 0.00010 0.00013 0.00008 0.00013 0.00008 0.00029 0.00007 0.00004 0.00009 0.00016 -0.00002 -0.00002 0.00004 0.00003 0.00005 -0.00008 0.00003 0.00005 -0.00008 0.00012 -0.00007 -0.00005 0.00012 -0.00007 -0.00005 0.00006 0.00006 -0.00012 0.00003 -0.00003 0.00000 0.00004 -0.00001 -0.00003 -0.00004 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00003 -0.00004 0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00005 0.00006 -0.00005 0.00005 -0.00003 0.00007 -0.00056 -0.00055 -0.00071 0.00009 -0.00069 -0.00057 0.00001 0.00032 0.00023 0.00023 0.00008 0.00009 0.00016 0.00016 0.00016 0.00016 0.00042 0.00020 0.00020 0.00051 0.00028 -0.00021 -0.00021 0.00034 0.00012 0.00026 -0.00038 0.00012 0.00026 -0.00038 0.00044 -0.00027 -0.00016 0.00044 -0.00027 -0.00016 0.00022 0.00022 -0.00044 -0.00008 0.00047 0.00043 -0.00005 -0.00019 -0.00059 0.00024 0.00002 -0.00027 -0.00050 0.00050 0.00019 0.00035 0.00022 -0.00097 0.00093 0.00055 0.00073 -0.00044 -0.00026 -0.00052 -0.00073 0.00046 0.00026 0.00020 0.00020 0.00002 0.00002 -0.00023 -0.00022 -0.00003 -0.00001 0.00024 0.00023 0.00024 0.00023 -0.00024 -0.00023 -0.00025 -0.00024 -0.00146 0.00056 -0.00195 0.00007 -0.00109 0.00093 -0.00066 -0.00066 -0.00061 -0.00029 0.00099 0.00035 0.00008 -0.00019 0.00013 0.00012 0.00008 0.00008 0.00006 0.00008 0.00007 0.00008 0.00043 -0.00006 -0.00010 0.00002 0.00079 0.00001 0.00003 0.00003 0.00014 -0.00003 -0.00011 0.00013 -0.00002 -0.00010 0.00023 -0.00009 -0.00014 0.00023 -0.00009 -0.00014 0.00014 0.00013 -0.00027 0.00032 -0.00058 -0.00042 0.00018 0.00029 0.00024 -0.00033 0.00013 0.00020 0.00045 -0.00057 -0.00089 -0.00081 -0.00119 0.00017 0.00055 -0.00055 -0.00117 0.00043 -0.00019 0.00049 0.00120 -0.00049 0.00021 -0.00050 -0.00013 0.00012 0.00049 0.00053 0.00019 -0.00018 -0.00052 0.00096 -0.00008 0.00059 -0.00045 -0.00093 0.00010 -0.00058 0.00045 0.00137 0.00177 0.00179 0.00218 0.00122 0.00162 -0.00122 -0.00121 -0.00132 -0.00019 0.00030 -0.00022 0.00009 0.00013 0.00035 0.00034 0.00017 0.00017 0.00023 0.00024 0.00023 0.00024 0.00085 0.00015 0.00010 0.00053 0.00107 -0.00019 -0.00018 0.00037 0.00027 0.00023 -0.00049 0.00025 0.00023 -0.00049 0.00067 -0.00037 -0.00030 0.00066 -0.00036 -0.00030 0.00036 0.00035 -0.00072 0.00024 -0.00012 0.00001 0.00013 0.00010 -0.00035 -0.00009 0.00016 -0.00006 -0.00005 -0.00007 -0.00069 -0.00046 -0.00097 -0.00080 0.00148 -0.00001 -0.00044 -0.00001 -0.00044 -0.00003 0.00047 -0.00003 0.00047 -0.00029 0.00007 0.00015 0.00051 0.00030 -0.00003 -0.00020 -0.00053 0.00120 0.00015 0.00083 -0.00021 -0.00117 -0.00012 -0.00084 0.00021 -0.00008 0.00233 -0.00016 0.00226 0.00013 0.00255 3.42202 3.42194 3.43130 2.64503 2.77739 2.65502 1.88042 2.34391 2.68025 2.68026 2.66048 2.66051 2.66106 2.06399 2.66106 2.06401 2.87394 2.09242 2.09272 2.00283 1.91220 2.11747 2.11719 2.04555 2.07171 2.07619 2.13527 2.07177 2.07617 2.13523 2.05721 2.10898 2.11699 2.05724 2.10896 2.11698 2.07367 2.07374 2.13578 1.88261 1.93742 1.93663 1.90393 1.90320 1.89952 2.15837 1.88359 2.24123 -1.61252 1.61425 -3.13785 -1.05290 1.06173 -0.00155 3.13885 0.08920 -3.04620 -3.13420 0.01358 -0.08927 3.04623 3.13412 -0.01356 3.14103 -0.00216 -0.00677 3.13323 -3.14096 0.00220 0.00673 -3.13329 3.14042 -0.00065 0.00043 -3.14065 -3.14040 0.00067 -0.00038 3.14069 3.13132 -0.01154 1.02525 -2.11761 -1.04718 2.09315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000090 0.003028 0.000687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.482051e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 5 5 6 7 7 8 9 10 10 11 11 13 13 13 8 9 12 7 13 14 19 14 8 9 10 11 12 15 12 16 14 17 18 1.8115 1.8115 1.8165 1.3998 1.4696 1.4051 0.995 1.2403 1.4181 1.4182 1.4078 1.4078 1.4081 1.0921 1.408 1.0921 1.5204 1.1072 1.1074 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 7 14 4 4 8 1 1 7 2 2 7 8 8 12 9 9 12 3 3 10 4 4 4 14 14 17 5 5 6 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 19 8 9 9 7 10 10 7 11 11 12 15 15 12 16 16 10 11 11 14 17 18 17 18 18 6 13 13 114.7232 109.4998 121.3328 121.3164 117.1802 118.6847 118.9438 122.3704 118.6893 118.9423 122.3674 117.8315 120.8566 121.3118 117.8333 120.855 121.3116 118.7916 118.7962 122.4121 107.8516 111.0129 110.96 109.0799 109.0398 108.8546 123.6704 107.9127 128.4165 -DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 7 7 7 19 19 4 4 9 9 4 4 8 8 1 1 7 7 2 2 7 7 8 8 15 15 9 9 16 16 4 4 17 17 18 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 7 7 13 13 13 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 8 9 14 17 18 6 13 1 10 1 10 2 11 2 11 12 15 12 15 12 16 12 16 3 11 3 11 3 10 3 10 5 6 5 6 5 -92.3876 92.494 -179.7461 -60.3006 60.8884 -0.043 179.758 5.1112 -174.5092 -179.5764 0.8033 -5.1131 174.5094 179.5737 -0.8039 179.9844 -0.1276 -0.3962 179.4918 -179.9811 0.1276 0.3974 -179.4939 179.8642 -0.0461 -0.0232 -179.9335 -179.8648 0.0455 0.026 179.9363 179.4162 -0.7951 58.7517 -121.4597 -60.0063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 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-0.00023 0.00716 0.00137 -0.00004 0.01055 -0.00010 -0.02841 0.00008 -0.01196 -0.00150 -0.00103 -0.01120 0.00174 0.00613 -0.00016 -0.08943 0.01554 0.00019 0.00431 -0.00829 0.00794 0.00883 -0.00248 -0.00025 -0.00021 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22403 0.97461 1.00957 1.09288 0.92111 1.79951 1.78666 1.80229 0.22692 0.22808 0.22735 0.88937 0.72520 0.91766 0.84836 0.59377 0.94507 0.74383 1.22403 0.97461 1.00957 1.09286 0.92121 1.79937 1.78680 1.80227 0.22694 0.22807 0.22735 0.88766 0.72707 0.91742 0.84575 0.59689 0.94485 0.74382 1.22404 0.97443 1.00985 1.09046 0.92229 1.78312 1.80378 1.80189 0.22824 0.22671 0.22749 0.68137 0.94249 0.91145 0.51826 0.94526 0.94448 1.13217 0.85954 0.93276 0.89590 0.98026 1.38883 1.11644 0.15176 0.45757 0.32675 1.13227 0.85947 0.95027 0.86561 1.02443 1.27102 1.18677 0.21147 0.50807 0.39021 1.13252 0.85916 0.98075 0.83705 1.28760 1.00517 1.09428 0.40559 0.35900 0.22570 1.17428 0.81391 0.76697 0.18914 0.79393 0.93809 0.86073 -0.01052 -0.31458 0.16085 1.17432 0.81390 0.74603 0.66069 0.92822 0.83386 0.85319 0.07610 -0.03714 0.26119 1.17432 0.81390 0.74598 0.66100 0.92727 0.83489 0.85311 0.07519 -0.03644 0.26123 1.17431 0.81403 0.74962 0.50111 0.90369 0.94169 0.79853 0.00973 0.10468 0.20486 1.17431 0.81403 0.74961 0.50109 0.90329 0.94212 0.79848 0.00810 0.10633 0.20466 1.17434 0.81402 0.75094 0.61933 0.80623 0.96242 0.84040 -0.06261 0.01470 0.24133 1.17427 0.81414 0.74894 0.61537 0.83452 0.99940 0.81327 0.06693 0.18762 0.09009 1.17456 0.81404 0.81178 0.17792 0.90274 0.73417 0.83764 0.12827 0.17136 0.07912 0.51022 0.21022 0.51022 0.21023 0.51208 0.23640 0.51213 0.23599 0.47492 0.13177 0.0704 -0.0328 -3.0641 3.0651 -91.2375 -97.3033 -106.0837 -0.2043 -9.3853 -0.1185 6.9707 0.9049 -7.8755 -0.2043 -9.3853 -0.1185 194.6499 0.0911 4.8710 26.0926 -1.0283 -34.4374 19.8292 0.0768 -0.6066 -0.2329 -3617.5531 -1383.4782 -273.0313 -7.6732 -214.4833 0.4156 0.5967 -27.2794 0.6567 -883.2328 -808.4321 -284.8466 -0.4804 -7.1430 0.0109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:10,11,13,12,8,9,14,7,3,1,2,5,6,4/E:(1,2)(5,6)(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s2s7;s8;s9;s3s10s11;s4;s5s6s13;s10;s11;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.561245 0.000000 5.551884 5.551899 0.000000 3.043597 3.043335 6.037566 0.000000 5.405808 5.386994 9.177496 3.641289 0.000000 4.879112 4.881541 8.811507 2.774656 2.333437 0.000000 2.785462 2.785494 4.641278 1.399793 4.776373 4.173891 0.000000 1.811500 4.091860 4.085607 2.456639 5.584301 5.058706 1.418139 0.000000 4.091868 1.811451 4.085680 2.456454 5.576343 5.059671 1.418154 2.420664 0.000000 2.780594 4.632084 2.783133 3.752618 6.884941 6.437383 2.476022 1.407777 2.820634 0.000000 4.632087 2.780543 2.783197 3.752491 6.878373 6.438162 2.476015 2.820587 1.407795 2.467911 0.000000 4.082354 4.082317 1.816465 4.221716 7.418698 6.996098 2.824827 2.411501 2.411537 1.408051 1.408049 0.000000 3.588227 3.589801 6.857012 1.469572 2.366413 2.488623 2.416560 3.310082 3.310792 4.586375 4.586902 5.075272 0.000000 4.509683 4.502604 8.291889 2.416823 1.405092 1.240276 3.707688 4.592086 4.589015 5.946352 5.943942 6.487377 1.520373 0.000000 2.917392 5.724170 2.925617 4.633235 7.614934 7.199802 3.463623 2.179802 3.912719 1.092087 3.457799 2.184845 5.404309 6.720438 0.000000 5.724183 2.917314 2.925725 4.633065 7.604433 7.201044 3.463624 3.912683 2.179810 3.457807 1.092097 2.184849 5.405098 6.716673 4.361479 0.000000 4.414870 3.085943 6.799757 2.133630 2.605319 3.184153 2.719404 3.781804 3.156433 4.869846 4.392241 5.087683 1.107184 2.153580 5.771854 5.049404 0.000000 3.080791 4.422383 6.806284 2.133109 2.614882 3.175738 2.722999 3.157951 3.788674 4.395668 4.877383 5.093766 1.107364 2.153196 5.051552 5.780352 1.801264 0.000000 6.132161 6.114968 10.100505 4.379529 0.995029 2.426693 5.613276 6.429057 6.421882 7.765934 7.759890 8.322970 3.247741 1.974272 8.483052 8.473272 3.526008 3.531022 0.000000 0.7319166 0.2620805 0.2033557 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= 163 163 163 163 163 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 27801 LenC2= 4827 LenP2D= 15434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.13D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 163 163 163 163 163 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1912.47002666775 -1912.42316610846 0.046860559296 -1912.64931909649 -0.226152988031 -1912.34720722446 0.302111872027 -1912.72126572125 -0.374058496782 -1912.75105413544 -0.029788414193 -1912.75270126390 -0.001647128463 -1912.75276337696 -0.000062113063 -1912.75276929276 -0.000005915792 -1912.75277082914 -0.000001536386 -1912.75282163860 -0.000050809459 -1912.75282194046 -0.000000301864 -1912.75282186567 0.000000074796 -1912.75282195627 -0.000000090605 -1912.75282196115 -0.000000004874 -1912.75282196147 -0.000000000324 -1912.75282196150 -0.000000000026 -1912.75282196152 -0.000000000026 -1912.75282196 18 1.907602111299e+03 -6.876270120267e+03 1.880812471035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699377. IVT= 111852 IEndB= 111852 NGot= 2818572288 MDV= 2702552512 LenX= 2702552512 LenY= 2702521795 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.76963343e-02 -1.28852453e-02 -1.20550484e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 0.020254156 0.031953514 0.003158611 0.020473781 -0.031719584 0.003396389 -0.041829022 -0.000204045 -0.007422061 0.018441980 0.000170001 0.030201706 0.005521881 -0.000649585 -0.031803871 0.013530277 0.000536704 0.033997862 0.008461405 0.000191445 -0.005111937 -0.024270095 -0.017445282 -0.003684779 -0.024240083 0.017109017 -0.003860214 -0.008770066 0.012735867 -0.000537349 -0.008875750 -0.012693117 -0.000476233 0.032300823 0.000074028 0.005531870 0.001861397 -0.000331748 -0.013593839 -0.018708826 -0.000002546 0.003698757 -0.001605279 0.003877662 -0.000079011 -0.001567117 -0.003907073 -0.000050245 -0.000542114 -0.004802430 -0.008766924 -0.000623247 0.005061469 -0.008742334 0.010185901 0.000045704 0.004143602 0.041829022 0.014915636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1912.76990772538 -1912.77001012895 -0.000102403571 -1912.77000960848 0.000000520468 -1912.77013688901 -0.000127280531 -1912.77013473612 0.000002152894 -1912.77013739199 -0.000002655877 -1912.77013736221 0.000000029789 -1912.77013740145 -0.000000039243 -1912.77013740208 -0.000000000632 -1912.77013740231 -0.000000000226 -1912.77013740232 -0.000000000016 -1912.77013740 11 1.906538104283e+03 -6.822777619544e+03 1.854742445154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699377. IVT= 111852 IEndB= 111852 NGot= 2818572288 MDV= 2702552512 LenX= 2702552512 LenY= 2702521795 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.02794 0.00002 -0.02717 0.07001 -0.00108 0.05494 -0.01592 -0.00008 -0.05440 -0.04068 -0.00273 0.00590 -0.04759 0.00010 0.00757 0.01111 -0.00085 -0.00039 0.07389 0.05622 0.00003 -0.00062 -0.00026 0.00413 -0.00002 0.00020 0.00107 0.00064 0.02004 -0.00031 -0.02551 0.00006 -0.06532 -0.04056 -0.00133 0.10719 -0.00045 0.94777 0.95393 0.07099 0.39247 0.05094 0.27004 -0.00056 0.11028 -0.79785 0.05154 -0.12520 -0.00398 -0.13016 -0.04639 0.00293 0.14155 0.00191 0.38599 -0.00587 -0.00633 -0.00223 -0.05344 -0.00024 -0.19850 -0.01860 -0.85074 -0.02898 0.00691 -0.09473 -0.07901 0.00768 -0.22464 0.00140 -0.02580 0.14370 0.03610 0.00023 -0.03432 -0.12056 -0.00018 -0.12198 -0.14096 -0.02075 0.25188 -0.01191 -0.12457 -0.06108 -0.00361 0.09083 -0.31566 -0.00294 -0.84538 -0.01437 -0.02300 0.05298 0.13866 0.00737 -1.56165 -0.01243 -0.01887 -0.96266 0.57748 0.41920 0.00013 0.11773 -0.01073 0.28092 -0.51972 0.28448 0.01750 -0.11565 -0.00520 0.00075 -0.75275 -0.00416 0.20630 0.27197 0.19927 0.00917 -0.00019 0.00750 0.00034 0.00010 0.00979 -0.00011 -0.02571 0.00047 -0.01553 0.00075 0.00027 -0.01167 0.00173 0.00854 -0.00004 -0.08466 0.01790 0.00016 0.00341 -0.01204 0.00952 0.00791 -0.00319 0.00025 -0.00005 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22400 0.97488 1.00992 1.09381 0.92584 1.79850 1.78621 1.80245 0.22734 0.22853 0.22762 0.87240 0.71389 0.91631 0.85899 0.63210 0.96253 0.74385 1.22400 0.97488 1.00992 1.09382 0.92585 1.79844 1.78629 1.80242 0.22734 0.22852 0.22762 0.87165 0.71493 0.91602 0.85788 0.63352 0.96217 0.74384 1.22401 0.97474 1.01020 1.09170 0.92763 1.78155 1.80355 1.80222 0.22888 0.22704 0.22777 0.65455 0.93574 0.91216 0.55019 0.96327 0.96643 1.13233 0.85937 0.94397 0.91669 0.95472 1.38661 1.08952 0.16963 0.45475 0.33459 1.13237 0.85939 0.95390 0.88899 1.01187 1.26991 1.16262 0.22594 0.51820 0.39723 1.13258 0.85910 0.98418 0.84691 1.27909 1.00431 1.08267 0.40582 0.36231 0.23091 1.17434 0.81397 0.76354 0.25342 0.79069 0.91938 0.84757 -0.01217 -0.27663 0.17302 1.17447 0.81391 0.74488 0.69681 0.90688 0.79825 0.83905 0.03752 -0.03692 0.26025 1.17447 0.81391 0.74487 0.69694 0.90642 0.79891 0.83884 0.03736 -0.03676 0.26020 1.17434 0.81407 0.75169 0.51557 0.89573 0.94030 0.79322 0.02958 0.10271 0.21001 1.17434 0.81407 0.75169 0.51556 0.89551 0.94058 0.79314 0.02897 0.10336 0.20987 1.17448 0.81402 0.74976 0.65238 0.76250 0.94788 0.82906 -0.04288 -0.04457 0.24485 1.17436 0.81412 0.74702 0.64348 0.80960 0.99356 0.80609 0.06212 0.18941 0.09338 1.17467 0.81403 0.81254 0.21708 0.88613 0.71707 0.82477 0.12156 0.17719 0.06903 0.50554 0.20756 0.50554 0.20756 0.50551 0.23590 0.50544 0.23590 0.47097 0.13943 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O O C C C C C C C C H H H H H 0.000848 0.000876 -0.025474 -0.242191 -0.420420 -0.187865 0.552854 -0.235110 -0.235152 -0.227232 -0.227099 -0.087475 -0.333134 0.185928 0.286899 0.286901 0.258585 0.258659 0.389602 0.00000 -2.89882171e-04 -5.71186772e-03 -1.17853614e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0007 -0.0145 -2.9955 2.9956 -92.6044 -98.2157 -106.7680 -0.0698 -8.8790 -0.0868 6.5917 0.9804 -7.5720 -0.0698 -8.8790 -0.0868 202.2896 0.2273 5.5633 25.4696 -0.2117 -30.3191 20.5839 0.1164 -0.3082 -0.1921 -3870.7919 -1446.1002 -265.2033 -3.3361 -190.8478 -0.4521 1.7005 -18.0902 1.8816 -923.6482 -855.6973 -294.8670 -0.4560 -4.2105 -0.2314 0 -1912.7701374 7.17E-9 1.658E-4 4.9007339,0.7288744,-5.6296082,-0.0519135,-6.6013513,-0.0645468 C01 [X(C8H5Cl3O3)] -0.0002899 -0.0057119 -1.1785361 @ -0.000116274 -0.000215696 -0.000021280 -0.000113236 0.000212814 -0.000022222 0.000263299 -0.000000538 0.000003421 -0.000228135 -0.000019950 0.000153984 -0.000007282 -0.000050909 0.000056670 0.000075024 -0.000113498 0.000135863 0.000110214 0.000006317 0.000015551 0.000168616 0.000536325 0.000034677 0.000162817 -0.000527331 0.000041693 0.000115087 -0.000150870 0.000013282 0.000115949 0.000148747 0.000009294 -0.000619909 0.000000414 -0.000041425 -0.000002417 -0.000063970 -0.000172425 0.000100501 0.000287613 -0.000045848 -0.000036472 0.000076934 -0.000006100 -0.000036512 -0.000075706 -0.000004378 -0.000048645 -0.000040074 -0.000047330 -0.000009765 0.000005259 -0.000053695 0.000107140 -0.000015879 -0.000049732 250.44279999999992 AuxInfo=1/0/N:10,11,13,12,8,9,14,7,3,1,2,5,6,4/E:(1,2)(5,6)(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s2s7;s8;s9;s3s10s11;s4;s5s6s13;s10;s11;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000011331 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H5Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.44279999999992 0 1 AuxInfo=1/0/N:10,11,13,12,8,9,14,7,3,1,2,5,6,4/E:(1,2)(5,6)(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s2s7;s8;s9;s3s10s11;s4;s5s6s13;s10;s11;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28018.inp" -scrdir="/scratch/" chk=000011331-Freq.chk nprocshared=8 mem=21GB #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 000011331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 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 (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| 0.000618 0.000165 0.024306 0.006618 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.302181e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1148.7268931614 174 392 174 64 64 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:10,11,13,12,8,9,14,7,3,1,2,5,6,4/E:(1,2)(5,6)(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s2s7;s8;s9;s3s10s11;s4;s5s6s13;s10;s11;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.561245 0.000000 5.551885 5.551899 0.000000 3.043597 3.043335 6.037567 0.000000 5.405808 5.386994 9.177497 3.641288 0.000000 4.879111 4.881540 8.811507 2.774655 2.333437 0.000000 2.785462 2.785494 4.641279 1.399793 4.776373 4.173890 0.000000 1.811500 4.091860 4.085607 2.456639 5.584301 5.058706 1.418139 0.000000 4.091869 1.811450 4.085680 2.456455 5.576344 5.059671 1.418154 2.420665 0.000000 2.780594 4.632084 2.783134 3.752618 6.884942 6.437383 2.476022 1.407777 2.820634 0.000000 4.632088 2.780542 2.783197 3.752491 6.878374 6.438161 2.476016 2.820588 1.407795 2.467911 0.000000 4.082354 4.082316 1.816465 4.221716 7.418699 6.996098 2.824828 2.411501 2.411537 1.408052 1.408049 0.000000 3.588227 3.589801 6.857012 1.469571 2.366414 2.488623 2.416559 3.310082 3.310792 4.586375 4.586902 5.075272 0.000000 4.509683 4.502604 8.291890 2.416822 1.405092 1.240276 3.707688 4.592085 4.589016 5.946352 5.943943 6.487377 1.520373 0.000000 2.917391 5.724170 2.925617 4.633236 7.614934 7.199802 3.463623 2.179802 3.912719 1.092086 3.457799 2.184845 5.404309 6.720438 0.000000 5.724184 2.917313 2.925725 4.633065 7.604433 7.201043 3.463624 3.912684 2.179810 3.457808 1.092096 2.184849 5.405098 6.716673 4.361479 0.000000 4.414870 3.085943 6.799757 2.133629 2.605320 3.184153 2.719403 3.781803 3.156433 4.869846 4.392241 5.087683 1.107184 2.153581 5.771853 5.049404 0.000000 3.080791 4.422383 6.806284 2.133109 2.614882 3.175738 2.722998 3.157950 3.788675 4.395668 4.877383 5.093767 1.107364 2.153196 5.051551 5.780351 1.801265 0.000000 6.132161 6.114968 10.100505 4.379528 0.995028 2.426693 5.613276 6.429057 6.421883 7.765933 7.759890 8.322969 3.247741 1.974272 8.483052 8.473271 3.526009 3.531022 0.000000 C8H5Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:10,11,13,12,8,9,14,7,3,1,2,5,6,4/E:(1,2)(5,6)(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s2s7;s8;s9;s3s10s11;s4;s5s6s13;s10;s11;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.7319165 0.2620805 0.2033557 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 27801 LenC2= 4827 LenP2D= 15434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.13D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 163 163 163 163 163 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1912.51380266088 -1912.44155348499 0.072249175883 -1912.66053347350 -0.218979988507 -1912.32506470864 0.335468764860 -1912.74107814419 -0.416013435554 -1912.76829533387 -0.027217189679 -1912.76995107724 -0.001655743364 -1912.77000512806 -0.000054050819 -1912.77000992421 -0.000004796155 -1912.77013559923 -0.000125675019 -1912.77013539169 0.000000207536 -1912.77013552300 -0.000000131308 -1912.77013590946 -0.000000386454 -1912.77013595775 -0.000000048292 -1912.77013595914 -0.000000001395 -1912.77013595928 -0.000000000139 -1912.77013595927 0.000000000011 -1912.77013595928 -0.000000000006 -1912.77013596 18 1.906538106972e+03 -6.822777554379e+03 1.854742418286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699657. IVT= 112132 IEndB= 112132 NGot= 2818572288 MDV= 2702552232 LenX= 2702552232 LenY= 2702521515 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= 15225 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118593537. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.17D-14 1.67D-09 XBig12= 2.98D+02 1.04D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.17D-14 1.67D-09 XBig12= 7.45D+01 3.32D+00. 57 vectors produced by pass 2 Test12= 1.17D-14 1.67D-09 XBig12= 6.83D-01 1.67D-01. 57 vectors produced by pass 3 Test12= 1.17D-14 1.67D-09 XBig12= 1.59D-03 6.21D-03. 53 vectors produced by pass 4 Test12= 1.17D-14 1.67D-09 XBig12= 4.98D-07 9.50D-05. 16 vectors produced by pass 5 Test12= 1.17D-14 1.67D-09 XBig12= 8.57D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 1.17D-14 1.67D-09 XBig12= 2.41D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 300 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.003 0.026 131.597 6.465 -0.047 66.039 297.534 0.032 255.057 23.113 -0.260 125.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT593.200S 2017-04-17T03:08:33.000+02:00 -100.73060 -100.73058 -100.72723 -18.82712 -18.81406 -18.78621 -10.05740 -10.00860 -10.00212 -10.00209 -10.00085 -9.99154 -9.95510 -9.95508 -9.20937 -9.20934 -9.20616 -7.03554 -7.03551 -7.03221 -7.02139 -7.02137 -7.02064 -7.02062 -7.01806 -7.01768 -1.03524 -0.99822 -0.95655 -0.85536 -0.81842 -0.81359 -0.76444 -0.72667 -0.70234 -0.67870 -0.58726 -0.58572 -0.56116 -0.50882 -0.48920 -0.47303 -0.45708 -0.45370 -0.43568 -0.42539 -0.42231 -0.40315 -0.38385 -0.38350 -0.36965 -0.36253 -0.34447 -0.33850 -0.32461 -0.29582 -0.29525 -0.29356 -0.28672 -0.28350 -0.25805 -0.25130 -0.24919 -0.23959 -0.08117 -0.07788 -0.07462 -0.06614 -0.01916 -0.01435 0.01242 0.04507 0.05518 0.09421 0.10800 0.12222 0.13039 0.13874 0.14876 0.15046 0.18485 0.19119 0.22638 0.23331 0.25059 0.25132 0.26126 0.29380 0.29853 0.30008 0.30752 0.31843 0.32784 0.34009 0.34768 0.35829 0.36893 0.37143 0.38280 0.39134 0.40023 0.41006 0.44235 0.45025 0.47815 0.48335 0.49971 0.50874 0.52897 0.57333 0.57649 0.58723 0.60916 0.61171 0.61930 0.63087 0.63579 0.67730 0.67826 0.69767 0.70455 0.73231 0.74068 0.74851 0.77943 0.77979 0.82008 0.83365 0.86268 0.87133 0.88343 0.90323 0.93320 0.95998 0.96992 1.00447 1.01370 1.04422 1.06812 1.09054 1.14491 1.15012 1.24209 1.28759 1.33923 1.55554 1.64179 1.73412 5.84740 5.85834 5.86245 5.87782 5.87896 5.88294 5.89289 5.90131 5.90672 8.69643 8.83634 8.84268 22.20882 22.35343 22.47456 22.52349 22.54829 22.60893 22.62973 22.73489 41.42956 41.49547 41.53364 217.58235 217.74859 217.75365 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O O C C C C C C C C H H H H H 0.000845 0.000874 -0.025472 -0.242192 -0.420419 -0.187864 0.552878 -0.235114 -0.235155 -0.227237 -0.227105 -0.087480 -0.333131 0.185922 0.286901 0.286902 0.258586 0.258658 0.389603 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 Cl Cl Cl O O O C C C C C C C C 0.000845 0.000874 -0.025472 -0.242192 -0.030816 -0.187864 0.552878 -0.235114 -0.235155 0.059664 0.059796 -0.087480 0.184113 0.185922 0.00000 1.21100991e-02 -2.06342311e-03 1.17848189e+00 1.78002560e+02 2.62463144e-02 1.31596752e+02 6.46546838e+00 -4.67852145e-02 6.60389600e+01 -12.1486 -5.2601 -3.0255 -0.0021 0.0014 0.0016 19.1644 22.5451 39.1962 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 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