Gaussian 09 GINC-KIMIK2025 CBGUSER 000260030 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.4641999999999 0 1 AuxInfo=1/0/N:16,15,14,13,12,9,8,11,7,10,1,2,3,6,5,4/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOOO1CC3C3CC3C3C3C3C3CHHHHHHH/rB:;;;;;s4s5;s7;s8;s1s2s3s7;s4s6s9;s8;s9;s12;s13s14;s5;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19941.inp" -scrdir="/scratch/" chk=000260030.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260030 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 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 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 4 5 5 6 7 7 8 8 9 9 12 12 13 13 14 14 15 16 16 16 10 10 10 7 11 7 16 11 8 10 9 12 11 13 14 17 15 18 15 19 20 21 22 23 1.7562 1.7409 1.7551 1.4626 1.4224 1.4004 1.4505 1.1929 1.5185 1.5485 1.4163 1.3802 1.4871 1.3829 1.4122 1.0909 1.4107 1.0909 1.3933 1.0918 1.0911 1.0959 1.0926 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 7 4 4 4 5 5 8 7 7 9 8 8 11 1 1 1 2 2 3 4 4 6 8 8 14 9 9 15 12 12 15 13 13 14 5 5 5 21 21 22 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 11 16 5 8 10 8 10 10 9 12 12 11 13 13 2 3 7 3 7 7 6 9 9 14 17 17 15 18 18 15 19 19 14 20 20 21 22 23 22 23 23 111.2231 116.1542 108.838 104.5219 105.8571 116.7212 103.8734 116.4457 108.529 130.2902 121.18 108.9055 121.3217 129.7728 109.3516 108.8948 109.93 109.3845 109.8989 109.3617 118.5202 106.8186 134.6571 117.6847 121.5201 120.7948 117.6918 121.2962 121.0119 121.183 118.9668 119.85 120.9368 119.1296 119.9335 109.7263 110.1535 101.4637 112.2576 111.0667 111.6522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 16 16 16 7 7 7 4 4 5 5 10 10 4 4 4 5 5 5 8 8 8 7 7 12 12 7 7 9 9 8 8 13 13 8 8 11 11 8 8 17 17 9 9 18 18 12 12 19 19 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 11 11 7 7 7 16 16 16 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 8 10 6 9 4 8 10 21 22 23 9 12 9 12 9 12 1 2 3 1 2 3 1 2 3 11 13 11 13 14 17 14 17 4 6 4 6 15 18 15 18 15 19 15 19 14 20 14 20 13 20 13 20 125.8372 0.4465 -123.0456 -179.7134 -0.3477 -55.3604 62.5679 -167.7957 59.3682 -64.7032 176.9072 -0.377 179.2972 -120.6305 59.0437 115.9876 -64.3381 -174.7048 -54.3003 65.7884 -60.1283 60.2762 -179.6351 69.674 -169.9215 -49.8327 0.1813 -179.7528 -179.5282 0.5376 179.9161 0.1479 -0.4449 179.7869 0.0941 179.3107 -179.9791 -0.7625 -0.2867 179.6182 179.7944 -0.3008 0.134 -179.7148 179.904 0.0551 -0.0244 179.8608 -179.9296 -0.0443 0.1015 -179.7828 179.9491 0.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 138 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= 7503 NPrTT= 36939 LenC2= 6739 LenP2D= 21688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.06D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00633 0.00810 0.00976 0.01236 0.01472 0.01611 0.01705 0.01868 0.02009 0.02070 0.02072 0.02142 0.02182 0.02209 0.05642 0.07159 0.08504 0.09388 0.09996 0.10692 0.11554 0.14328 0.15704 0.15891 0.16000 0.16001 0.16009 0.16023 0.16159 0.18785 0.20559 0.22004 0.22900 0.24315 0.24689 0.24992 0.25062 0.25253 0.25549 0.26205 0.28930 0.30085 0.30614 0.31683 0.33147 0.33888 0.34136 0.34425 0.34608 0.34673 0.34699 0.34897 0.35490 0.38345 0.38798 0.41079 0.41377 0.44120 0.45689 0.46354 0.47315 0.48747 1.04254 RFO step: Lambda=-3.31049899D-06. 1 2 3 0.00181989 0.00000449 0.00000000 0.00000407 0.00000244 0.00000244 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 A38 A39 A40 A41 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 3.52661 3.48186 3.51775 2.83417 2.73028 2.69809 2.79163 2.33818 2.89505 2.96846 2.66456 2.65520 2.80508 2.65937 2.67898 2.06537 2.67133 2.06813 2.68181 2.06978 2.06909 2.08500 2.09043 2.07703 1.92424 2.00973 1.93102 1.81058 1.85577 2.00978 1.83368 2.01847 1.90574 2.26882 2.10768 1.91566 2.12915 2.23806 1.89580 1.89163 1.92337 1.90595 1.93325 1.91321 2.12338 1.86800 2.29163 2.05529 2.11669 2.11121 2.05280 2.10241 2.12797 2.11760 2.08218 2.08340 2.10362 2.09297 2.08658 1.92490 1.94099 1.82426 1.92753 1.92334 1.92050 2.19626 0.03152 -2.10494 3.12990 -0.02957 -0.99917 1.04649 -2.99512 1.06406 -1.08054 3.13100 -0.02185 3.07232 -2.13443 0.95973 2.00283 -1.18619 -3.09884 -1.00050 1.10388 -1.05095 1.04739 -3.13142 1.18539 -2.99946 -0.89508 0.00484 3.12124 -3.09447 0.02193 -3.11033 0.03449 -0.02087 3.12395 0.01511 3.13644 -3.09928 0.02205 -0.00631 3.13873 3.10510 -0.03304 0.00543 -3.13550 -3.13938 0.00287 -0.00924 3.13795 3.12884 -0.00715 0.00975 -3.13742 -3.13250 0.00351 -0.00005 -0.00045 -0.00038 0.00077 -0.00032 -0.00029 0.00009 -0.00022 0.00003 -0.00021 0.00003 0.00007 0.00029 0.00004 0.00012 0.00002 0.00013 0.00003 -0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00008 0.00005 0.00006 -0.00007 -0.00001 0.00005 -0.00007 0.00005 0.00003 -0.00004 0.00001 0.00001 -0.00008 0.00007 0.00012 0.00015 -0.00024 0.00008 0.00002 -0.00012 0.00000 0.00010 -0.00010 0.00005 -0.00004 -0.00001 0.00008 -0.00004 -0.00004 -0.00005 0.00005 0.00000 -0.00002 0.00003 -0.00001 -0.00006 0.00001 -0.00004 0.00004 0.00003 0.00001 0.00001 -0.00004 -0.00005 -0.00003 0.00004 -0.00004 -0.00006 -0.00002 0.00003 0.00001 0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00006 -0.00006 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00005 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00006 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00031 -0.00048 -0.00038 0.00008 -0.00014 -0.00020 -0.00007 -0.00017 0.00006 0.00005 0.00007 -0.00004 0.00007 -0.00004 0.00004 -0.00003 0.00002 -0.00001 -0.00011 0.00000 0.00000 -0.00003 -0.00006 0.00000 0.00010 -0.00008 -0.00035 -0.00009 0.00003 -0.00004 0.00001 0.00041 0.00002 0.00002 -0.00004 -0.00002 -0.00004 0.00007 -0.00013 0.00010 0.00009 -0.00011 -0.00011 0.00016 -0.00010 -0.00002 0.00011 0.00006 -0.00004 -0.00002 0.00006 -0.00001 -0.00005 -0.00002 0.00006 -0.00003 -0.00001 0.00003 -0.00002 -0.00007 -0.00004 -0.00016 0.00011 0.00006 0.00009 -0.00018 0.00012 -0.00032 0.00018 -0.00018 -0.00002 -0.00042 0.00010 0.00019 0.00013 0.00014 -0.00001 -0.00016 0.00051 0.00036 0.00019 0.00003 -0.00011 -0.00028 -0.00038 -0.00048 -0.00066 -0.00076 -0.00024 -0.00042 -0.00052 -0.00010 0.00012 0.00003 0.00026 -0.00009 -0.00003 -0.00026 -0.00020 0.00018 -0.00024 -0.00007 -0.00048 -0.00006 -0.00017 0.00021 0.00010 0.00007 0.00005 0.00001 -0.00001 -0.00013 0.00009 -0.00002 0.00020 0.00013 -0.00009 0.00014 -0.00008 -0.00011 -0.00181 -0.00159 0.00280 -0.00111 -0.00082 0.00037 -0.00029 0.00005 -0.00150 0.00002 0.00015 0.00076 0.00009 0.00019 0.00002 0.00019 0.00007 -0.00009 0.00006 0.00008 -0.00005 -0.00013 -0.00001 -0.00018 0.00029 0.00013 -0.00043 -0.00050 0.00071 -0.00023 0.00024 0.00030 -0.00028 0.00003 0.00000 -0.00033 0.00034 0.00035 0.00032 -0.00111 0.00048 0.00033 -0.00035 0.00001 0.00043 -0.00028 0.00023 -0.00031 0.00008 0.00034 -0.00032 -0.00002 -0.00022 0.00040 -0.00019 -0.00006 0.00028 -0.00022 -0.00057 0.00005 -0.00049 0.00048 0.00028 0.00020 -0.00261 -0.00328 -0.00309 -0.00466 0.00403 -0.00362 -0.00361 -0.00297 0.00303 0.00279 0.00281 0.00126 0.00269 0.00099 0.00242 0.00049 0.00192 -0.00314 -0.00321 -0.00263 -0.00333 -0.00340 -0.00282 -0.00241 -0.00247 -0.00190 0.00116 0.00160 -0.00011 0.00033 -0.00122 -0.00138 0.00036 0.00021 -0.00319 0.00665 -0.00366 0.00619 -0.00065 -0.00036 -0.00012 0.00017 -0.00075 -0.00022 -0.00059 -0.00007 0.00026 0.00050 -0.00003 0.00020 0.00044 0.00020 -0.00009 -0.00032 -0.00041 -0.00228 -0.00197 0.00288 -0.00125 -0.00101 0.00029 -0.00046 0.00011 -0.00145 0.00009 0.00011 0.00083 0.00005 0.00022 -0.00001 0.00021 0.00006 -0.00020 0.00006 0.00008 -0.00008 -0.00018 -0.00001 -0.00008 0.00021 -0.00022 -0.00052 -0.00046 0.00067 -0.00023 0.00065 0.00032 -0.00026 -0.00001 -0.00002 -0.00037 0.00041 0.00022 0.00042 -0.00102 0.00037 0.00023 -0.00020 -0.00010 0.00041 -0.00018 0.00029 -0.00035 0.00007 0.00040 -0.00033 -0.00007 -0.00024 0.00046 -0.00022 -0.00007 0.00031 -0.00024 -0.00064 0.00001 -0.00065 0.00059 0.00035 0.00029 -0.00279 -0.00316 -0.00341 -0.00447 0.00384 -0.00364 -0.00402 -0.00288 0.00322 0.00292 0.00294 0.00125 0.00253 0.00150 0.00278 0.00067 0.00195 -0.00325 -0.00349 -0.00301 -0.00381 -0.00405 -0.00358 -0.00265 -0.00289 -0.00242 0.00105 0.00173 -0.00008 0.00059 -0.00131 -0.00141 0.00011 0.00001 -0.00301 0.00641 -0.00373 0.00570 -0.00070 -0.00053 0.00009 0.00027 -0.00068 -0.00017 -0.00059 -0.00008 0.00013 0.00059 -0.00005 0.00041 0.00057 0.00011 0.00006 -0.00040 3.52619 3.47958 3.51578 2.83705 2.72903 2.69708 2.79192 2.33773 2.89516 2.96701 2.66465 2.65531 2.80591 2.65942 2.67920 2.06535 2.67155 2.06819 2.68161 2.06983 2.06916 2.08492 2.09025 2.07702 1.92416 2.00994 1.93080 1.81006 1.85531 2.01045 1.83345 2.01912 1.90606 2.26856 2.10767 1.91564 2.12878 2.23846 1.89602 1.89204 1.92235 1.90632 1.93348 1.91302 2.12328 1.86841 2.29144 2.05557 2.11633 2.11127 2.05320 2.10208 2.12790 2.11736 2.08264 2.08318 2.10355 2.09328 2.08634 1.92426 1.94099 1.82361 1.92812 1.92368 1.92079 2.19347 0.02836 -2.10835 3.12543 -0.02573 -1.00281 1.04247 -2.99800 1.06728 -1.07763 3.13394 -0.02060 3.07485 -2.13293 0.96252 2.00350 -1.18424 -3.10208 -1.00399 1.10087 -1.05476 1.04334 -3.13499 1.18274 -3.00235 -0.89749 0.00589 3.12297 -3.09455 0.02252 -3.11164 0.03308 -0.02076 3.12396 0.01210 -3.14033 -3.10301 0.02775 -0.00702 3.13820 3.10519 -0.03277 0.00475 -3.13567 -3.13996 0.00280 -0.00911 3.13854 3.12879 -0.00674 0.01032 -3.13731 -3.13245 0.00311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000766 0.000116 0.008969 0.001819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.464675e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 5 6 7 7 8 8 9 9 12 12 13 13 14 14 15 16 16 16 10 10 10 7 11 7 16 11 8 10 9 12 11 13 14 17 15 18 15 19 20 21 22 23 1.8662 1.8425 1.8615 1.4998 1.4448 1.4278 1.4773 1.2373 1.532 1.5708 1.41 1.4051 1.4844 1.4073 1.4177 1.0929 1.4136 1.0944 1.4192 1.0953 1.0949 1.1033 1.1062 1.0991 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 7 4 4 4 5 5 8 7 7 9 8 8 11 1 1 1 2 2 3 4 4 6 8 8 14 9 9 15 12 12 15 13 13 14 5 5 5 21 21 22 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 11 16 5 8 10 8 10 10 9 12 12 11 13 13 2 3 7 3 7 7 6 9 9 14 17 17 15 18 18 15 19 19 14 20 20 21 22 23 22 23 23 110.2511 115.149 110.6392 103.7386 106.3279 115.152 105.0622 115.65 109.1907 129.9937 120.7613 109.7591 121.991 128.2314 108.6213 108.3823 110.2009 109.203 110.7671 109.6189 121.6608 107.0286 131.3006 117.7593 121.2771 120.9633 117.6168 120.4592 121.9237 121.3294 119.3004 119.3702 120.5287 119.9183 119.5522 110.2885 111.2104 104.5222 110.4393 110.1992 110.0364 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 7 7 16 16 16 7 7 7 4 4 5 5 10 10 4 4 4 5 5 5 8 8 8 7 7 12 12 7 7 9 9 8 8 13 13 8 8 11 11 8 8 17 17 9 9 18 18 12 12 19 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 7 7 7 11 11 7 7 7 16 16 16 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 8 10 6 9 4 8 10 21 22 23 9 12 9 12 9 12 1 2 3 1 2 3 1 2 3 11 13 11 13 14 17 14 17 4 6 4 6 15 18 15 18 15 19 15 19 14 20 14 20 13 20 13 125.8363 1.8057 -120.6042 179.3302 -1.6945 -57.2481 59.9596 -171.608 60.9664 -61.9105 179.3931 -1.2517 176.031 -122.2939 54.9888 114.7535 -67.9638 -177.5503 -57.3244 63.2476 -60.2149 60.011 -179.4169 67.9179 -171.8562 -51.2842 0.2773 178.834 -177.3002 1.2564 -178.2089 1.9759 -1.1957 178.9891 0.8658 -180.2952 -177.5758 1.2633 -0.3616 179.8362 177.9091 -1.8932 0.3111 -179.6511 -179.8731 0.1647 -0.5296 179.7912 179.2696 -0.4097 0.5587 -179.7609 -179.4791 -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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.4641999999999 AuxInfo=1/0/N:16,15,14,13,12,9,8,11,7,10,1,2,3,6,5,4/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOOO1CC3C3CC3C3C3C3C3CHHHHHHH/rB:;;;;;s4s5;s7;s8;s1s2s3s7;s4s6s9;s8;s9;s12;s13s14;s5;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853320 0.000000 2.856777 2.853036 0.000000 3.977101 2.902797 3.035032 0.000000 2.916013 2.907883 3.895488 2.328785 0.000000 6.017506 4.936742 4.346579 2.250955 4.390361 0.000000 2.708493 2.695128 2.698208 1.462613 1.400442 3.489072 0.000000 3.314544 4.104600 3.092426 2.357707 2.485835 3.541570 1.518469 0.000000 4.588912 4.805978 3.560715 2.336455 3.439570 2.475601 2.382959 1.416293 0.000000 1.756207 1.740949 1.755149 2.403044 2.323551 4.433877 1.548459 2.607252 3.524606 0.000000 4.924990 4.233530 3.541516 1.422422 3.387681 1.192944 2.380919 2.362705 1.487149 3.448752 0.000000 3.386401 5.019087 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22399 0.97466 1.01048 1.09230 0.89500 1.80234 1.78308 1.80288 0.22674 0.22882 0.22670 0.92507 0.67481 0.93219 0.89973 0.46745 0.89057 0.74386 1.22398 0.97482 1.01013 1.09595 0.89160 1.78725 1.79743 1.80352 0.22839 0.22715 0.22649 0.72942 0.86279 0.94235 0.56246 0.75106 0.89130 0.74385 1.22399 0.97472 1.01041 1.09265 0.89428 1.80113 1.80339 1.78374 0.22694 0.22659 0.22880 0.90847 0.93945 0.68297 0.86208 0.90119 0.49795 1.13244 0.85915 0.95323 0.91179 1.12131 1.04428 1.24973 0.27449 0.22597 0.43806 1.13230 0.85938 0.94156 0.89287 1.21721 1.28001 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0.51779 0.25948 0.51338 0.24309 -4.1617 3.5605 2.1093 5.8691 -106.2490 -118.5307 -108.0490 -5.0743 2.0748 -2.4463 4.6939 -7.5878 2.8939 -5.0743 2.0748 -2.4463 -187.5795 13.5993 66.7711 -51.1883 -10.0016 6.5874 -40.3894 -25.1036 28.2288 -1.4289 -2590.5618 -1385.5291 -891.3176 -106.2221 111.7869 -105.9457 17.1987 95.7277 19.7839 -651.9894 -644.0737 -389.2364 12.4948 19.2228 -18.7892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.4641999999999 AuxInfo=1/0/N:16,15,14,13,12,9,8,11,7,10,1,2,3,6,5,4/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOOO1CC3C3CC3C3C3C3C3CHHHHHHH/rB:;;;;;s4s5;s7;s8;s1s2s3s7;s4s6s9;s8;s9;s12;s13s14;s5;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.012226 0.000000 3.023076 3.019336 0.000000 4.138738 3.059800 3.118559 0.000000 3.042730 3.037991 4.049587 2.407783 0.000000 6.203491 5.190931 4.392190 2.344154 4.548057 0.000000 2.823969 2.813341 2.810052 1.499776 1.427770 3.589191 0.000000 3.382510 4.233476 3.182241 2.384886 2.498973 3.578772 1.531994 0.000000 4.653867 4.946776 3.595487 2.355200 3.471984 2.481684 2.399024 1.410024 0.000000 1.866200 1.842521 1.861512 2.457949 2.381539 4.540015 1.570839 2.626400 3.537761 0.000000 5.044699 4.401483 3.568473 1.444802 3.465403 1.237313 2.415957 2.367852 1.484384 3.485875 0.000000 3.429352 5.161665 3.942955 3.768433 3.238155 4.863003 2.662359 1.405072 2.447243 3.423947 3.701145 0.000000 5.703597 6.314406 4.594781 3.728444 4.731222 3.176853 3.747300 2.463961 1.407277 4.806343 2.601780 2.874376 0.000000 4.734552 6.475002 4.853903 4.734609 4.542831 5.239864 3.898330 2.416498 2.786979 4.705048 4.255730 1.417654 2.459754 0.000000 5.718060 6.964398 5.130369 4.724335 5.154770 4.561915 4.321470 2.810158 2.413102 5.271407 3.838595 2.473037 1.413610 1.419153 0.000000 4.444382 4.310247 5.256258 2.899221 1.477268 4.519441 2.452256 3.029985 3.644656 3.764663 3.609264 3.714423 4.721382 4.756788 5.186047 0.000000 2.870090 5.099837 4.222326 4.322113 3.210777 5.758929 2.967032 2.182503 3.443802 3.431888 4.548791 1.092944 3.967299 2.190567 3.465082 3.859459 0.000000 6.685274 7.002109 5.242326 4.238163 5.576421 3.021165 4.572089 3.451878 2.177067 5.625156 2.889452 3.968573 1.094408 3.462575 2.198219 5.449444 5.061489 0.000000 5.204200 7.291008 5.662953 5.774037 5.323092 6.329607 4.818581 3.411100 3.882200 5.501197 5.349826 2.174660 3.445369 1.095278 2.176766 5.531543 2.516043 4.362992 0.000000 6.719142 8.043550 6.073968 5.757901 6.226381 5.325543 5.415221 3.904900 3.412483 6.338721 4.761249 3.456937 2.177403 2.178440 1.094913 6.173259 4.359866 2.538514 2.496366 0.000000 5.136657 4.396021 5.409126 2.573761 2.128383 3.888685 2.743588 3.421907 3.650762 4.089904 3.217053 4.378085 4.752537 5.317744 5.481447 1.103335 4.711702 5.294004 6.200057 6.446093 0.000000 4.726208 5.107637 5.507355 3.322889 2.142075 4.573391 2.765911 2.737285 3.287568 4.207001 3.634161 3.154725 4.108511 3.976961 4.393825 1.106209 3.410994 4.872031 4.697108 5.311299 1.814799 0.000000 4.824514 4.715257 6.078829 3.864671 2.050531 5.557349 3.334742 4.000364 4.725555 4.421347 4.687004 4.492357 5.765478 5.560002 6.119284 1.099117 4.420129 6.508322 6.212970 7.077993 1.806338 1.806903 0.000000 0.5558975 0.3413788 0.3086393 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= 195 195 195 195 195 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 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= 7503 NPrTT= 36939 LenC2= 6707 LenP2D= 21528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.47D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1989.79024334049 -1989.16791461464 0.622328725847 -1989.82479095601 -0.656876341372 -1990.00069814375 -0.175907187735 -1990.03179655596 -0.031098412217 -1990.05424436954 -0.022447813580 -1990.05602487292 -0.001780503371 -1990.05645550751 -0.000430634595 -1990.05647582923 -0.000020321718 -1990.05647744370 -0.000001614474 -1990.05658777393 -0.000110330226 -1990.05658811100 -0.000000337071 -1990.05658789357 0.000000217432 -1990.05658832141 -0.000000427838 -1990.05658833138 -0.000000009971 -1990.05658833231 -0.000000000938 -1990.05658833250 -0.000000000186 -1990.05658833244 0.000000000060 -1990.05658833253 -0.000000000091 -1990.05658833 19 1.984633573038e+03 -7.851028320931e+03 2.303449795255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153335. IVT= 138584 IEndB= 138584 NGot= 939524096 MDV= 745310962 LenX= 745310962 LenY= 745271317 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63733819e+00 1.40080065e+00 8.29863019e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.008692618 0.050981015 0.012565219 0.045483968 -0.028708848 0.006645863 -0.019348466 -0.004874223 -0.049729240 0.006492418 -0.005057428 -0.000365525 0.009425935 0.012824121 0.007354785 -0.027226238 -0.068200228 -0.018513575 0.000571520 -0.000136603 -0.001707162 0.002584710 -0.016884891 -0.003081765 0.015866471 0.000372477 0.003014589 -0.020059651 -0.007232895 0.013779982 0.012910611 0.053520803 0.012811189 -0.000969903 0.014943202 0.003948886 -0.014545734 -0.002609394 -0.003230198 0.004390350 0.014149261 0.004015082 -0.013265014 -0.008596839 -0.004844589 0.008822767 0.001652341 0.005337585 0.000652363 0.001010075 0.000541313 -0.001015606 -0.002312501 -0.000616707 -0.001386814 0.001998077 0.000130257 -0.002553430 0.001017372 -0.000403792 -0.002155717 -0.005018647 0.002094391 -0.008772426 0.000524875 0.004513288 -0.004594735 -0.003361122 0.005740123 0.068200228 0.017220945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1990.08018500644 -1990.08045210254 -0.000267096098 -1990.08041765845 0.000034444089 -1990.08046535396 -0.000047695512 -1990.08065649801 -0.000191144048 -1990.08065129035 0.000005207655 -1990.08065734518 -0.000006054830 -1990.08065729189 0.000000053291 -1990.08065742287 -0.000000130979 -1990.08065742560 -0.000000002727 -1990.08065742586 -0.000000000266 -1990.08065742587 -0.000000000007 -1990.08065742591 -0.000000000040 -1990.08065743 13 1.983402317608e+03 -7.771284574892e+03 2.264376987401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153335. IVT= 138584 IEndB= 138584 NGot= 939524096 MDV= 745310962 LenX= 745310962 LenY= 745271317 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -100.729662 -100.729480 -100.724551 -18.823601 -18.807567 -18.785142 -10.089591 -10.068559 -10.050264 -9.960135 -9.959014 -9.955980 -9.949483 -9.948581 -9.947842 -9.946614 -9.208376 -9.208225 -9.203180 -7.035083 -7.034909 -7.030261 -7.020007 -7.019999 -7.019852 -7.019610 -7.014575 -7.014484 -1.034277 -0.991060 -0.950045 -0.863065 -0.824955 -0.769853 -0.768024 -0.738371 -0.727718 -0.699518 -0.631841 -0.611923 -0.594088 -0.565371 -0.539286 -0.498998 -0.484846 -0.479349 -0.451726 -0.443643 -0.427982 -0.425849 -0.419931 -0.409514 -0.404889 -0.396111 -0.390948 -0.360229 -0.357976 -0.347945 -0.341151 -0.319056 -0.309172 -0.305752 -0.299019 -0.289153 -0.283494 -0.275764 -0.269486 -0.267076 -0.266093 -0.253802 -0.245745 -0.115849 -0.094225 -0.082829 -0.060440 -0.045445 -0.020949 0.041585 0.054237 0.069846 0.076933 0.089659 0.097786 0.109295 0.114386 0.123193 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217.467167 217.635559 217.642437 137.016880 137.016882 137.016869 29.115090 29.116412 29.116646 15.961014 15.960525 15.955586 15.951833 15.958059 15.951180 15.954493 15.955827 15.954485 15.956047 21.398303 21.398244 21.398453 20.478303 20.478270 20.477864 20.497689 20.497988 20.498326 20.498445 20.498578 20.498656 2.349148 2.574348 2.760079 2.304203 1.576624 3.152388 3.095218 1.813229 1.739307 1.854745 1.834755 1.656403 1.902380 2.029106 1.481262 1.736511 1.617989 1.654743 1.447388 1.566113 2.019345 1.409837 1.632850 1.605169 1.452676 2.130348 1.606268 1.495567 1.213545 1.488024 2.266799 2.130199 2.287846 2.319704 2.355154 2.406936 2.315979 2.417056 2.225783 1.661409 1.733055 2.345591 2.459130 1.916058 2.734121 1.814406 2.688403 2.590491 1.977592 2.094778 2.711290 2.002040 1.437989 1.770811 1.380991 1.476151 1.414674 1.715057 1.975109 1.362177 2.271671 1.539096 1.447502 1.727937 1.792037 1.282430 1.296162 1.584328 1.347963 1.487349 1.604011 1.586888 2.084010 2.240251 1.657269 2.080882 1.623259 1.695836 1.648520 2.552476 1.764134 1.722818 1.742090 1.806329 1.681066 2.165049 2.127150 1.970963 2.160587 2.397587 2.341531 1.978334 1.909501 2.087621 2.717193 2.008797 3.030475 2.566946 2.872471 2.797479 2.807214 2.404684 2.597591 2.849003 2.904110 3.018949 2.922692 2.900909 2.851121 3.085583 3.025937 2.740120 2.611307 2.907465 2.701799 2.798392 2.859134 3.096081 2.901597 2.985442 2.929861 2.934259 3.196018 3.107387 3.032037 3.467139 3.430454 3.053854 2.940980 2.833357 2.647553 2.723304 2.912727 3.033359 2.982095 3.270592 3.045598 3.288767 2.919532 5.253288 5.342628 5.436418 16.522794 16.523523 16.551524 16.522117 16.538354 16.575410 16.547649 16.515213 16.514815 34.772911 34.816363 34.819901 57.409348 57.402517 57.399686 57.389582 57.402252 57.402304 57.399709 57.397696 57.396555 57.389448 105.844773 105.844103 105.840912 561.683038 561.866174 561.873161 1.983402317608D+03 PT1166.100S 2018-02-20T12:26:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl O O O C C C C C C C C C C H H H H H H H 0.199333 0.250044 0.197397 -0.210445 -0.189796 -0.143125 0.253974 0.342261 0.072839 -0.930978 0.097166 -0.380581 -0.370877 -0.211990 -0.215315 -0.519266 0.277580 0.272863 0.243050 0.244507 0.255099 0.222731 0.243532 0.00000 -18.78514 -10.08959 -10.06856 -10.05026 -9.96014 -9.95901 -9.95598 -9.94948 -9.94858 -9.94784 -9.94661 -9.20838 -9.20823 -9.20318 -7.03508 -7.03491 -7.03026 -7.02001 -7.02000 -7.01985 -7.01961 -7.01457 -7.01448 -1.03428 -0.99106 -0.95005 -0.86307 -0.82496 -0.76985 -0.76802 -0.73837 -0.72772 -0.69952 -0.63184 -0.61192 -0.59409 -0.56537 -0.53929 -0.49900 -0.48485 -0.47935 -0.45173 -0.44364 -0.42798 -0.42585 -0.41993 -0.40951 -0.40489 -0.39611 -0.39095 -0.36023 -0.35798 -0.34795 -0.34115 -0.31906 -0.30917 -0.30575 -0.29902 -0.28915 -0.28349 -0.27576 -0.26949 -0.26708 -0.26609 -0.25380 -0.24575 -0.11585 -0.09423 -0.08283 -0.06044 -0.04544 -0.02095 0.04158 0.05424 0.06985 0.07693 0.08966 0.09779 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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 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 -100.72966 -100.72948 -100.72455 -18.82360 -18.80757 -18.78514 -10.08959 -10.06856 -10.05026 -9.96014 -9.95901 -9.95598 -9.94948 -9.94858 -9.94784 -9.94661 -9.20838 -9.20823 -9.20318 -7.03508 -7.03491 -7.03026 -7.02001 -7.02000 -7.01985 -7.01961 -7.01457 -7.01448 -1.03428 -0.99106 -0.95005 -0.86307 -0.82496 -0.76985 -0.76802 -0.73837 -0.72772 -0.69952 -0.63184 -0.61192 -0.59409 -0.56537 -0.53929 -0.49900 -0.48485 -0.47935 -0.45173 -0.44364 -0.42798 -0.42585 -0.41993 -0.40951 -0.40489 -0.39611 -0.39095 -0.36023 -0.35798 -0.34795 -0.34115 -0.31906 -0.30917 -0.30575 -0.29902 -0.28915 -0.28349 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74387 1.22396 0.97498 1.01078 1.09626 0.90584 1.80238 1.78145 1.80273 0.22709 0.22945 0.22710 0.92122 0.64722 0.92572 0.92908 0.51714 0.92266 0.74388 1.22395 0.97516 1.01037 1.10070 0.90158 1.78554 1.79762 1.80324 0.22890 0.22750 0.22687 0.70226 0.86072 0.93444 0.59330 0.80271 0.91782 0.74388 1.22396 0.97505 1.01066 1.09752 0.90411 1.80080 1.80305 1.78264 0.22729 0.22700 0.22934 0.90035 0.93061 0.66273 0.88657 0.92484 0.55069 1.13251 0.85910 0.95815 0.92110 1.10663 1.03287 1.24237 0.28660 0.24161 0.43726 1.13238 0.85932 0.94713 0.90719 1.20372 1.27945 0.93431 0.37502 0.42910 0.13723 1.13256 0.85909 0.98294 0.85030 1.26352 1.08952 1.01438 0.41688 0.22355 0.34595 1.17460 0.81373 0.75041 0.46885 0.90267 0.74688 0.78809 0.00603 0.07566 0.00023 1.17433 0.81379 0.75303 0.41282 0.87441 0.93324 0.79960 -0.11759 -0.14949 0.17819 1.17430 0.81382 0.75182 0.47824 0.93061 0.89069 0.80959 -0.09075 -0.04215 0.20358 1.17488 0.81357 0.71084 1.03510 0.81263 0.76332 0.79546 0.18165 0.19567 0.20186 1.17462 0.81381 0.80340 0.24648 0.79740 0.90846 0.74191 0.16929 0.07852 0.15506 1.17438 0.81399 0.75502 0.55495 0.92242 0.92631 0.76618 0.09092 0.14354 0.21757 1.17439 0.81399 0.75548 0.56947 0.91689 0.93612 0.75403 0.10213 0.12694 0.20717 1.17444 0.81412 0.76012 0.52982 0.90789 0.93423 0.75032 -0.00403 0.12794 0.21337 1.17443 0.81415 0.75820 0.53707 0.94023 0.90063 0.75807 0.14184 -0.02927 0.21759 1.17435 0.81428 0.74836 0.69202 0.90508 0.93406 0.79472 0.15977 0.17748 0.11519 0.51077 0.21311 0.51020 0.21596 0.51390 0.24507 0.51377 0.24301 0.50971 0.23541 0.51170 0.26395 0.51227 0.24128 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 O O O C C C C C C C C C C H H H H H H H 0.111068 0.163442 0.118927 -0.218205 -0.204856 -0.178683 0.272859 0.327659 0.080248 -0.684988 0.111046 -0.365273 -0.356611 -0.208231 -0.212940 -0.515333 0.276118 0.273835 0.241026 0.243220 0.254879 0.224346 0.246445 0.00000 -1.67256853e+00 1.44451478e+00 9.94354358e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2512 3.6716 2.5274 6.1597 -106.9042 -119.5977 -107.8447 -5.7420 1.6999 -2.4184 4.5447 -8.1489 3.6042 -5.7420 1.6999 -2.4184 -197.7056 16.5904 81.1429 -53.3849 -8.7216 10.6483 -43.8846 -24.2992 34.2427 -1.0940 -2691.7174 -1434.7962 -944.8990 -127.9491 136.2294 -122.5269 1.1379 124.5275 5.4107 -681.4675 -680.9694 -410.6422 10.3028 24.5807 -23.5884 0 -1990.0806574 4.685E-9 2.327E-4 3.378853,-6.0584839,2.6796309,-4.2690683,1.2638211,-1.7979891 C01 [X(C10H7Cl3O3)] -1.6725685 1.4445148 0.9943544 @ -0.000096108 -0.000039748 0.000065317 -0.000387895 0.000229134 -0.000019624 0.000070670 0.000014160 0.000386026 -0.000345072 -0.000843384 -0.000407542 0.000038267 -0.000105616 -0.000368428 0.000043240 0.000232868 -0.000032700 0.000268630 0.001060770 0.000386475 -0.000033555 -0.000119545 0.000028594 -0.000190949 0.000061377 -0.000042670 0.000332792 -0.000336556 -0.000265974 0.000462443 -0.000326317 0.000232455 0.000053298 -0.000009416 -0.000058551 0.000097235 0.000034829 0.000001338 -0.000113685 0.000049390 0.000014929 -0.000046155 0.000083212 -0.000010179 -0.000141856 0.000007475 0.000128240 0.000015080 0.000000460 0.000021594 -0.000015408 -0.000031654 -0.000012032 -0.000037915 0.000008205 -0.000003306 -0.000029745 0.000012503 0.000003754 0.000041756 -0.000007847 -0.000031459 0.000002880 0.000001212 -0.000003621 0.000012053 0.000024489 -0.000012636 274.4641999999999 AuxInfo=1/0/N:16,15,14,13,12,9,8,11,7,10,1,2,3,6,5,4/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOOO1CC3C3CC3C3C3C3C3CHHHHHHH/rB:;;;;;s4s5;s7;s8;s1s2s3s7;s4s6s9;s8;s9;s12;s13s14;s5;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000260030 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H7Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.4641999999999 0 1 AuxInfo=1/0/N:16,15,14,13,12,9,8,11,7,10,1,2,3,6,5,4/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOOO1CC3C3CC3C3C3C3C3CHHHHHHH/rB:;;;;;s4s5;s7;s8;s1s2s3s7;s4s6s9;s8;s9;s12;s13s14;s5;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20381.inp" -scrdir="/scratch/" chk=000260030-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 000260030 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 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 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| 0.001026 0.000243 0.070568 0.015548 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.504793e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1533.4245754001 198 448 198 71 71 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 0 274.4641999999999 AuxInfo=1/0/N:16,15,14,13,12,9,8,11,7,10,1,2,3,6,5,4/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOOO1CC3C3CC3C3C3C3C3CHHHHHHH/rB:;;;;;s4s5;s7;s8;s1s2s3s7;s4s6s9;s8;s9;s12;s13s14;s5;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.012226 0.000000 3.023077 3.019337 0.000000 4.138737 3.059800 3.118559 0.000000 3.042729 3.037992 4.049587 2.407783 0.000000 6.203490 5.190931 4.392189 2.344154 4.548057 0.000000 2.823969 2.813341 2.810053 1.499776 1.427770 3.589191 0.000000 3.382510 4.233476 3.182241 2.384885 2.498973 3.578772 1.531994 0.000000 4.653866 4.946777 3.595486 2.355199 3.471984 2.481683 2.399024 1.410024 0.000000 1.866200 1.842522 1.861512 2.457948 2.381539 4.540014 1.570839 2.626399 3.537761 0.000000 5.044699 4.401484 3.568474 1.444802 3.465403 1.237312 2.415958 2.367853 1.484385 3.485875 0.000000 3.429352 5.161666 3.942955 3.768432 3.238156 4.863003 2.662359 1.405072 2.447243 3.423947 3.701145 0.000000 5.703598 6.314407 4.594781 3.728444 4.731223 3.176853 3.747301 2.463962 1.407278 4.806343 2.601780 2.874376 0.000000 4.734551 6.475002 4.853903 4.734609 4.542831 5.239863 3.898330 2.416498 2.786979 4.705047 4.255730 1.417653 2.459755 0.000000 5.718060 6.964398 5.130369 4.724335 5.154770 4.561915 4.321470 2.810158 2.413102 5.271406 3.838595 2.473036 1.413610 1.419153 0.000000 4.444382 4.310248 5.256259 2.899221 1.477269 4.519441 2.452256 3.029985 3.644656 3.764663 3.609265 3.714423 4.721383 4.756788 5.186046 0.000000 2.870091 5.099838 4.222326 4.322113 3.210778 5.758929 2.967033 2.182504 3.443802 3.431888 4.548792 1.092944 3.967300 2.190566 3.465081 3.859460 0.000000 6.685274 7.002110 5.242326 4.238163 5.576421 3.021164 4.572090 3.451879 2.177067 5.625156 2.889451 3.968574 1.094408 3.462575 2.198219 5.449444 5.061489 0.000000 5.204200 7.291008 5.662953 5.774037 5.323093 6.329607 4.818581 3.411100 3.882200 5.501197 5.349826 2.174660 3.445370 1.095278 2.176766 5.531544 2.516042 4.362993 0.000000 6.719142 8.043550 6.073967 5.757901 6.226382 5.325543 5.415221 3.904900 3.412483 6.338720 4.761249 3.456937 2.177402 2.178440 1.094913 6.173259 4.359866 2.538514 2.496366 0.000000 5.136657 4.396021 5.409126 2.573761 2.128383 3.888684 2.743588 3.421906 3.650761 4.089903 3.217053 4.378085 4.752537 5.317744 5.481447 1.103335 4.711703 5.294004 6.200057 6.446092 0.000000 4.726209 5.107638 5.507355 3.322889 2.142076 4.573391 2.765911 2.737285 3.287569 4.207001 3.634161 3.154725 4.108512 3.976961 4.393825 1.106209 3.410995 4.872032 4.697108 5.311299 1.814799 0.000000 4.824514 4.715258 6.078830 3.864671 2.050532 5.557348 3.334742 4.000364 4.725555 4.421347 4.687005 4.492358 5.765478 5.560002 6.119283 1.099117 4.420131 6.508323 6.212970 7.077993 1.806338 1.806903 0.000000 C10H7Cl3O3 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 0 274.4641999999999 AuxInfo=1/0/N:16,15,14,13,12,9,8,11,7,10,1,2,3,6,5,4/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOOO1CC3C3CC3C3C3C3C3CHHHHHHH/rB:;;;;;s4s5;s7;s8;s1s2s3s7;s4s6s9;s8;s9;s12;s13s14;s5;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5558975 0.3413788 0.3086393 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= 7503 NPrTT= 36939 LenC2= 6707 LenP2D= 21528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.47D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1989.80829423605 -1989.05207204423 0.756222191818 -1989.72553585111 -0.673463806885 -1990.03238334779 -0.306847496678 -1990.05841289529 -0.026029547495 -1990.07869432099 -0.020281425703 -1990.07965994165 -0.000965620665 -1990.08039152213 -0.000731580480 -1990.08052238029 -0.000130858154 -1990.08059619630 -0.000073816010 -1990.08060812083 -0.000011924537 -1990.08062159166 -0.000013470824 -1990.08062038202 0.000001209638 -1990.08062192442 -0.000001542396 -1990.08062216823 -0.000000243813 -1990.08062230954 -0.000000141305 -1990.08062231995 -0.000000010411 -1990.08062232067 -0.000000000724 -1990.08062232067 0.000000000000 -1990.08062232065 0.000000000020 -1990.08062232 20 1.983402187255e+03 -7.771284075341e+03 2.264376690366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153655. IVT= 138904 IEndB= 138904 NGot= 939524096 MDV= 745310642 LenX= 745310642 LenY= 745270997 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= 19701 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198021898. 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= 19701 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= 1.25D-14 1.39D-09 XBig12= 3.50D+02 9.67D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.25D-14 1.39D-09 XBig12= 8.28D+01 1.02D+00. 69 vectors produced by pass 2 Test12= 1.25D-14 1.39D-09 XBig12= 8.74D-01 1.50D-01. 69 vectors produced by pass 3 Test12= 1.25D-14 1.39D-09 XBig12= 9.62D-04 3.01D-03. 63 vectors produced by pass 4 Test12= 1.25D-14 1.39D-09 XBig12= 4.33D-07 5.87D-05. 16 vectors produced by pass 5 Test12= 1.25D-14 1.39D-09 XBig12= 4.91D-11 8.77D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.39D-09 XBig12= 6.44D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.159 -8.650 154.024 -21.262 -11.665 106.606 293.167 -6.510 342.756 -65.145 -48.244 185.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1420.600S 2018-02-20T12:32:49.000+01:00 -100.72968 -100.72948 -100.72454 -18.82360 -18.80757 -18.78514 -10.08960 -10.06856 -10.05026 -9.96013 -9.95902 -9.95597 -9.94948 -9.94858 -9.94785 -9.94662 -9.20840 -9.20823 -9.20318 -7.03510 -7.03491 -7.03026 -7.02002 -7.02001 -7.01987 -7.01961 -7.01457 -7.01448 -1.03428 -0.99106 -0.95005 -0.86307 -0.82496 -0.76986 -0.76802 -0.73837 -0.72772 -0.69952 -0.63185 -0.61192 -0.59409 -0.56537 -0.53929 -0.49900 -0.48485 -0.47935 -0.45172 -0.44364 -0.42798 -0.42585 -0.41994 -0.40952 -0.40489 -0.39611 -0.39095 -0.36023 -0.35798 -0.34794 -0.34115 -0.31906 -0.30918 -0.30575 -0.29902 -0.28916 -0.28349 -0.27577 -0.26948 -0.26707 -0.26608 -0.25380 -0.24575 -0.11585 -0.09423 -0.08282 -0.06044 -0.04545 -0.02095 0.04158 0.05423 0.06985 0.07690 0.08965 0.09778 0.10930 0.11437 0.12319 0.13797 0.14618 0.15545 0.15852 0.17633 0.18077 0.19566 0.20451 0.21123 0.22901 0.23804 0.24921 0.25331 0.27025 0.27331 0.28666 0.29501 0.30618 0.31975 0.33056 0.33496 0.34325 0.35687 0.36976 0.38178 0.38818 0.38942 0.39957 0.41504 0.41644 0.42240 0.43578 0.45644 0.47137 0.49351 0.49664 0.52599 0.52984 0.55487 0.57858 0.58302 0.59730 0.60487 0.63203 0.63593 0.65795 0.67576 0.68480 0.69700 0.70600 0.71869 0.73425 0.74327 0.75796 0.77364 0.80332 0.81027 0.84425 0.84974 0.87148 0.89535 0.90887 0.91954 0.93166 0.93218 0.94962 0.96918 0.99600 1.01355 1.03665 1.04491 1.07571 1.10477 1.11429 1.14650 1.17916 1.18576 1.24860 1.27533 1.31022 1.44128 1.65031 1.71407 1.78441 5.85322 5.85485 5.87301 5.88532 5.89669 5.89715 5.90258 5.90919 5.91816 8.58819 8.74738 8.75342 22.25050 22.43394 22.46769 22.51186 22.52996 22.54558 22.57523 22.64574 22.66572 22.75993 41.50926 41.52879 41.54504 217.46716 217.63556 217.64243 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 O O O C C C C C C C C C C H H H H H H H 0.111002 0.163409 0.118959 -0.218260 -0.204843 -0.178698 0.273063 0.327300 0.080086 -0.684816 0.111088 -0.365102 -0.356537 -0.208207 -0.212926 -0.515482 0.276113 0.273853 0.241031 0.243229 0.254902 0.224364 0.246472 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 Cl Cl Cl O O O C C C C C C C C C C 0.111002 0.163409 0.118959 -0.218260 -0.204843 -0.178698 0.273063 0.327300 0.080086 -0.684816 0.111088 -0.088989 -0.082684 0.032824 0.030303 0.210256 0.00000 1.61456033e+00 -1.57338417e+00 8.88775832e-01 1.61159345e+02 -8.64968318e+00 1.54024103e+02 -2.12620251e+01 -1.16646866e+01 1.06606092e+02 -10.4472 -5.3882 0.0018 0.0023 0.0029 5.0013 44.4863 64.0626 77.0775 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.4271 64.0541 77.0732 95.9153 135.5782 143.1838 158.0327 185.2312 197.7095 221.7892 236.3377 255.5203 281.0126 303.2678 314.8902 339.1355 376.4679 418.5768 473.9651 512.8312 533.5876 574.9903 625.7119 661.5143 684.9753 718.9693 729.0300 737.6886 775.1237 788.9400 796.4979 826.1620 898.3682 944.8837 973.7346 988.2400 1007.1084 1018.0134 1040.0076 1087.6239 1100.6273 1116.4602 1161.9271 1175.6431 1189.7580 1234.5335 1280.7159 1406.0851 1430.3344 1450.9292 1459.4216 1460.3241 1477.6577 1607.6648 1615.2576 1719.1325 2982.7162 3085.6619 3139.0939 3142.6462 3156.5336 3171.2134 3180.8888 14.2042 6.8703 4.5572 3.7475 5.7519 3.9376 1.6194 7.6435 5.2827 6.9919 8.3972 9.0180 10.5158 12.7279 7.4860 6.8020 20.3226 3.4208 4.7678 8.4280 6.2489 8.2217 9.1666 5.1866 6.3029 5.9392 7.7990 9.7187 5.6800 1.5002 9.2710 9.7867 1.3583 8.7437 1.4373 7.5760 1.3430 3.2787 3.1149 7.0415 2.0385 1.2955 1.4994 1.1085 2.6931 3.8369 1.4720 8.5135 1.1380 2.4368 2.5031 1.0562 1.0523 7.4735 7.4581 13.0035 1.0327 1.1023 1.1024 1.0868 1.0912 1.0966 1.0987 0.0165 0.0166 0.0159 0.0203 0.0623 0.0476 0.0238 0.1545 0.1217 0.2026 0.2763 0.3469 0.4893 0.6897 0.4373 0.4609 1.6970 0.3531 0.6310 1.3059 1.0483 1.6015 2.1145 1.3372 1.7424 1.8088 2.4422 3.1161 2.0107 0.5502 3.4653 3.9357 0.6459 4.5994 0.8029 4.3593 0.8025 2.0020 1.9850 4.9076 1.4549 0.9514 1.1927 0.9027 2.2461 3.4454 1.4225 9.9171 1.3717 3.0224 3.1412 1.3271 1.3538 11.3806 11.4647 22.6427 5.4133 6.1834 6.4005 6.3239 6.4058 6.4974 6.5497 0.7686 0.1389 3.2786 2.8495 0.2844 0.9595 0.0616 0.3648 1.8529 1.1430 1.9602 1.5874 1.0175 2.8339 6.7396 11.5302 1.7767 0.7191 6.9193 4.6415 4.8768 3.1561 16.1924 15.5703 44.2116 31.8233 125.0194 85.4539 39.5452 49.7481 80.8394 194.8693 1.8475 21.3815 3.5882 73.0476 0.0054 15.4403 40.7004 112.5749 6.1169 7.7195 4.1596 6.0737 9.5551 103.8651 2.2028 0.5034 4.5220 17.9361 2.3599 11.7018 17.8255 9.8836 3.8114 358.0759 38.8146 24.3942 12.4446 2.1172 5.8267 8.2316 9.4567 17 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.18 -0.07 -0.23 -0.09 -0.15 0.21 -0.10 0.31 -0.01 0.04 0.01 -0.06 -0.02 0.08 -0.01 0.03 -0.11 -0.28 0.00 0.03 0.00 -0.01 -0.02 0.05 0.00 -0.08 -0.04 0.00 0.03 -0.01 0.02 -0.07 -0.15 -0.02 0.00 0.21 0.00 -0.12 0.00 -0.02 -0.04 0.27 -0.01 -0.11 0.16 -0.02 0.10 -0.01 -0.02 0.06 0.30 0.01 -0.17 -0.08 -0.02 -0.02 0.40 -0.01 -0.14 0.20 0.01 0.09 -0.06 -0.03 0.08 0.03 -0.04 0.16 -0.02 0.04 0.01 -0.02 0.03 0.01 -0.08 0.20 0.04 0.07 0.00 0.02 0.15 -0.08 -0.01 0.09 -0.10 -0.03 -0.14 0.00 0.01 0.13 -0.01 0.02 0.12 -0.07 -0.01 -0.05 0.06 0.01 0.03 -0.06 -0.01 -0.03 0.00 0.03 0.14 -0.13 -0.05 -0.24 -0.05 -0.01 -0.03 -0.12 -0.05 -0.24 -0.12 -0.04 0.15 0.05 0.06 0.28 -0.17 -0.09 -0.39 -0.04 0.00 -0.02 -0.17 -0.08 -0.39 -0.11 -0.04 0.19 -0.13 -0.05 0.18 -0.17 -0.07 0.12 -0.08 0.03 -0.01 0.03 0.08 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.02 0.01 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