Gaussian 09 GINC-KIMIK2026 CBGUSER 000240745 EM64L-G09RevD.01 22-Jan-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 219.55759999999992 0 1 AuxInfo=1/0/N:14,15,9,8,6,11,7,10,12,13,1,5,3,4,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24ClOOOO1C3C3CC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s1s7;s3s9;s4s10s11;s2s5s7;s3;s4;s8;s8;s9;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25811.inp" -scrdir="/scratch/" chk=000240745.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 000240745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R25 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 14 14 14 15 15 15 10 8 13 11 14 12 15 13 7 8 9 10 13 16 17 11 18 12 12 19 20 21 22 23 24 1.7012 1.4654 1.4158 1.3584 1.4551 1.3865 1.4567 1.196 1.42 1.5047 1.3757 1.3853 1.4766 1.1044 1.1042 1.4236 1.0887 1.4102 1.4166 1.0929 1.0971 1.097 1.0932 1.0965 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 8 11 12 7 7 8 6 6 10 2 2 2 6 6 16 6 6 11 1 1 7 3 3 9 4 4 10 2 2 5 3 3 3 19 19 20 4 4 4 22 22 23 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 15 8 9 9 10 13 13 6 16 17 16 17 17 11 18 18 7 12 12 9 12 12 10 11 11 5 7 7 19 20 21 20 21 21 22 23 24 23 24 24 110.6009 119.3252 113.9351 107.9844 121.8005 130.2123 120.4034 109.1363 130.4599 105.1584 105.7827 105.7932 114.1741 114.2389 110.7879 117.8984 123.0434 119.057 120.6778 120.0384 119.2821 111.5938 127.5539 120.8479 119.1962 120.8378 119.7239 118.54 107.1196 134.3398 109.1787 110.8889 101.4832 111.1325 111.8841 111.8729 110.8623 101.5943 110.213 110.7412 111.2035 111.863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 14 14 11 11 11 15 15 12 12 12 8 8 9 9 7 7 7 9 9 9 7 7 8 8 6 6 13 13 6 6 10 10 6 6 18 18 1 1 7 7 3 3 9 9 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 13 13 11 11 14 14 14 12 12 15 15 15 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 6 16 17 5 7 9 12 19 20 21 10 11 22 23 24 10 13 10 13 2 16 17 2 16 17 11 18 11 18 1 12 1 12 2 5 2 5 3 12 3 12 4 11 4 11 4 10 4 10 0.0814 -121.0811 121.3234 -179.9206 -0.1705 174.5545 -4.682 75.571 -47.2017 -166.1769 81.1632 -104.5058 -61.4701 -179.1856 62.0877 -179.9532 -0.1477 -0.5018 179.3038 0.0438 115.5423 -115.5008 -179.3457 -63.8472 65.1096 0.4689 -179.1212 179.7857 0.1956 178.6029 -0.9208 -1.1556 179.3206 0.1979 179.891 179.9775 -0.3294 -178.3205 0.9745 1.2864 -179.4186 -2.8029 -177.1981 176.7239 2.3288 2.4845 176.7858 -176.6887 -2.3874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5765 LenP2D= 19428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.37D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00749 0.00902 0.00942 0.01227 0.01388 0.01542 0.01724 0.01822 0.01948 0.02031 0.02128 0.02183 0.02839 0.04446 0.05742 0.07332 0.10041 0.10073 0.10587 0.10706 0.11149 0.11223 0.14237 0.16002 0.16026 0.16044 0.16171 0.16373 0.17279 0.17657 0.23615 0.24161 0.24583 0.24780 0.25054 0.25098 0.25212 0.26635 0.28041 0.30994 0.31327 0.33205 0.33230 0.33906 0.34010 0.34071 0.34100 0.34500 0.34615 0.34891 0.35001 0.35579 0.37831 0.38244 0.39120 0.40705 0.41887 0.43152 0.45706 0.47746 0.48646 0.50615 0.53096 0.57992 1.05052 RFO step: Lambda=-3.01224011D-08. 1 2 0.00071154 0.00000058 0.00000037 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A42 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 3.41745 2.80287 2.72157 2.62801 2.79955 2.65995 2.80483 2.34143 2.67563 2.86355 2.63996 2.66028 2.81202 2.08738 2.08747 2.68264 2.06641 2.67869 2.71373 2.08034 2.08389 2.08071 2.08677 2.07879 2.09147 1.92257 2.11564 1.99902 1.89201 2.12772 2.26325 2.08231 1.91527 2.28561 1.83331 1.88366 1.88346 1.97516 1.97406 1.90853 2.07328 2.14548 2.06438 2.11152 2.06938 2.10228 2.00427 2.17681 2.10141 2.11589 2.08874 2.07800 2.11700 1.86162 2.30456 1.94010 1.93709 1.81559 1.90743 1.93026 1.93231 1.93305 1.83699 1.92718 1.91584 1.92241 1.92685 0.00077 -2.11115 2.11130 3.14145 -0.00258 2.62598 -0.55577 1.43980 -0.68705 -2.76568 1.40087 -1.77706 -1.03830 -3.10776 1.09594 3.13905 -0.00309 -0.02218 3.11887 0.00146 2.05211 -2.04838 -3.11848 -1.06783 1.11487 0.01571 -3.11470 3.13310 0.00269 3.13402 -0.01117 -0.00689 3.13110 0.00354 -3.14085 -3.13868 0.00011 3.12684 0.02351 -0.02541 -3.12874 0.00953 -3.09595 -3.12855 0.04916 0.02220 3.12825 3.12154 -0.05560 0.00005 0.00000 0.00002 -0.00005 -0.00003 0.00000 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00005 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00012 -0.00006 -0.00001 0.00001 -0.00001 -0.00005 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00003 0.00006 0.00007 -0.00007 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00012 -0.00008 -0.00003 -0.00005 0.00008 -0.00004 -0.00001 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00008 0.00001 -0.00080 -0.00114 0.00038 0.00041 0.00052 -0.00018 -0.00004 0.00014 0.00017 0.00016 -0.00004 -0.00001 -0.00008 -0.00005 0.00002 0.00001 0.00001 0.00006 0.00005 0.00006 0.00000 0.00004 -0.00005 -0.00001 0.00014 0.00003 0.00011 -0.00001 0.00000 0.00010 0.00003 0.00014 -0.00018 0.00014 -0.00023 0.00010 0.00013 -0.00001 0.00024 0.00010 0.00003 0.00017 -0.00032 -0.00019 0.00016 0.00001 0.00004 -0.00008 -0.00006 0.00002 0.00008 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00007 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00006 0.00000 0.00005 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00007 -0.00005 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00004 0.00002 0.00010 -0.00009 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00002 -0.00005 0.00008 -0.00004 -0.00005 -0.00002 -0.00005 0.00002 0.00005 0.00005 -0.00003 -0.00004 -0.00005 -0.00002 0.00003 -0.00059 -0.00043 -0.00017 -0.00009 -0.00007 0.00022 0.00026 0.00048 0.00050 0.00047 0.00005 -0.00001 0.00002 -0.00003 0.00002 0.00006 0.00001 0.00005 0.00009 0.00003 0.00003 0.00004 0.00000 0.00001 -0.00002 0.00002 0.00005 0.00008 -0.00001 0.00004 -0.00007 -0.00002 0.00002 -0.00012 0.00002 -0.00013 -0.00003 -0.00007 -0.00006 -0.00010 -0.00005 -0.00001 0.00012 0.00016 0.00029 0.00001 0.00004 -0.00010 -0.00008 0.00000 0.00012 0.00001 0.00003 0.00003 0.00000 0.00001 0.00008 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00002 0.00009 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00019 -0.00010 0.00000 0.00001 -0.00001 -0.00008 -0.00001 0.00009 0.00002 0.00002 0.00002 0.00000 -0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00008 0.00008 0.00018 -0.00016 -0.00002 0.00006 -0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00010 -0.00006 -0.00001 -0.00010 0.00017 -0.00008 -0.00007 -0.00001 -0.00002 -0.00001 0.00006 0.00004 -0.00005 -0.00007 -0.00007 -0.00009 0.00004 -0.00138 -0.00156 0.00021 0.00032 0.00045 0.00004 0.00022 0.00062 0.00067 0.00063 0.00000 -0.00002 -0.00006 -0.00008 0.00004 0.00007 0.00002 0.00011 0.00014 0.00009 0.00003 0.00008 -0.00005 0.00000 0.00012 0.00005 0.00015 0.00007 -0.00001 0.00014 -0.00004 0.00011 -0.00016 0.00002 -0.00021 -0.00003 0.00010 -0.00008 0.00018 0.00000 -0.00002 0.00016 -0.00021 -0.00003 3.41774 2.80287 2.72161 2.62791 2.79947 2.65995 2.80496 2.34144 2.67566 2.86358 2.63996 2.66029 2.81210 2.08737 2.08747 2.68264 2.06644 2.67871 2.71370 2.08032 2.08398 2.08071 2.08679 2.07880 2.09148 1.92257 2.11545 1.99891 1.89201 2.12773 2.26324 2.08223 1.91526 2.28569 1.83332 1.88368 1.88348 1.97516 1.97402 1.90851 2.07331 2.14545 2.06437 2.11152 2.06930 2.10236 2.00445 2.17665 2.10139 2.11594 2.08871 2.07797 2.11704 1.86161 2.30454 1.94020 1.93702 1.81558 1.90733 1.93042 1.93223 1.93298 1.83698 1.92716 1.91584 1.92246 1.92689 0.00072 -2.11122 2.11123 3.14136 -0.00254 2.62460 -0.55733 1.44000 -0.68673 -2.76523 1.40091 -1.77683 -1.03768 -3.10710 1.09657 3.13905 -0.00311 -0.02224 3.11879 0.00150 2.05219 -2.04836 -3.11837 -1.06768 1.11496 0.01574 -3.11463 3.13305 0.00268 3.13415 -0.01113 -0.00674 3.13117 0.00353 -3.14071 -3.13872 0.00023 3.12668 0.02353 -0.02562 -3.12877 0.00963 -3.09603 -3.12837 0.04916 0.02218 3.12841 3.12133 -0.05563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.003885 0.000712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.439893e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 14 14 14 15 15 15 10 8 13 11 14 12 15 13 7 8 9 10 13 16 17 11 18 12 12 19 20 21 22 23 24 1.8084 1.4832 1.4402 1.3907 1.4815 1.4076 1.4843 1.239 1.4159 1.5153 1.397 1.4078 1.4881 1.1046 1.1046 1.4196 1.0935 1.4175 1.436 1.1009 1.1027 1.1011 1.1043 1.1001 1.1068 -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 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 A42 8 11 12 7 7 8 6 6 10 2 2 2 6 6 16 6 6 11 1 1 7 3 3 9 4 4 10 2 2 5 3 3 3 19 19 20 4 4 4 22 22 23 2 3 4 6 6 6 7 7 7 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 13 13 13 8 8 14 14 11 11 11 15 15 12 12 12 8 8 9 9 7 7 7 9 9 9 7 7 8 8 6 6 13 13 6 6 10 10 6 6 18 18 1 1 7 7 3 3 9 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 8 8 8 13 13 11 11 14 14 14 12 12 15 15 15 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 6 16 17 5 7 9 12 19 20 21 10 11 22 23 24 10 13 10 13 2 16 17 2 16 17 11 18 11 18 1 12 1 12 2 5 2 5 3 12 3 12 4 11 4 11 4 10 4 0.0439 -120.9601 120.9685 179.9917 -0.1477 150.4575 -31.8433 82.4943 -39.3653 -158.4619 80.2641 -101.8178 -59.49 -178.0617 62.7925 179.8541 -0.1771 -1.2708 178.698 0.0834 117.5774 -117.3633 -178.6759 -61.1819 63.8774 0.9001 -178.4593 179.5133 0.1538 179.5663 -0.6401 -0.3948 179.3988 0.2029 -179.9576 -179.8332 0.0064 179.1546 1.3471 -1.456 -179.2635 0.546 -177.3847 -179.2525 2.8168 1.2719 179.2353 178.851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.55759999999992 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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 H 1S 2S 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 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|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|24 H 1S|2S 0.74382 1.22402 0.97472 1.00897 1.09663 0.91012 1.80422 1.78315 1.80141 0.22618 0.22826 0.22722 0.95355 0.68165 0.90857 0.90508 0.51053 0.91983 1.13244 0.85922 0.95842 0.88123 1.16751 0.97431 1.27015 0.37498 0.13846 0.46260 1.13227 0.85938 0.94515 0.88617 0.98509 1.18361 1.28606 0.13684 0.36964 0.45348 1.13228 0.85944 0.93742 0.91318 1.14666 1.18965 1.11619 0.30839 0.32057 0.36224 1.13245 0.85919 0.97632 0.83177 1.23986 1.14120 1.02934 0.35440 0.25615 0.35090 1.17434 0.81380 0.75725 0.40340 0.92829 0.90969 0.77561 -0.12734 -0.25303 0.19479 1.17418 0.81385 0.74153 0.45723 0.90426 0.91213 0.85017 0.01313 -0.26679 0.22526 1.17433 0.81413 0.74499 0.65025 0.82191 0.81909 0.98279 0.09195 0.09993 0.23186 1.17426 0.81404 0.74337 0.57388 0.90593 0.94374 0.80900 0.16616 0.21940 0.23585 1.17429 0.81374 0.73817 0.74518 0.96015 0.82114 0.84103 0.24342 -0.03778 0.24882 1.17440 0.81388 0.77539 0.30645 0.82551 0.91495 0.81277 -0.04607 -0.00782 0.19885 1.17427 0.81395 0.75659 0.26536 0.83455 0.87310 0.87854 -0.02926 -0.02689 0.20932 1.17451 0.81383 0.80150 0.17388 0.90119 0.83215 0.76693 0.15606 0.07278 0.15002 1.17434 0.81423 0.75347 0.68879 0.73561 0.94435 0.96542 0.08439 0.15911 0.19149 1.17435 0.81424 0.75097 0.67921 0.93827 0.89488 0.81053 0.18966 0.14969 0.11911 0.50940 0.24509 0.50962 0.24586 0.51154 0.21128 0.52000 0.26113 0.50994 0.22774 0.51560 0.25153 0.51488 0.24018 0.51485 0.24303 0.51951 0.26672 6.3652 2.9000 -1.1345 7.0861 -99.0707 -89.4586 -92.2938 -12.8022 -2.0332 2.0837 -5.4630 4.1491 1.3139 -12.8022 -2.0332 2.0837 132.7438 33.6101 -16.9583 0.8331 32.3444 -1.7555 -4.5949 8.5724 -10.9981 9.7770 -2895.9192 -1389.8364 -181.5422 -68.8082 -97.8603 -86.4594 33.1247 -83.5726 36.0586 -688.8265 -476.0883 -273.4188 35.6388 -26.8952 -2.3960 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.55759999999992 AuxInfo=1/0/N:14,15,9,8,6,11,7,10,12,13,1,5,3,4,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24ClOOOO1C3C3CC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s1s7;s3s9;s4s10s11;s2s5s7;s3;s4;s8;s8;s9;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.737642 0.000000 5.283895 6.027200 0.000000 3.036585 6.085422 2.926269 0.000000 3.263397 2.337349 6.692290 5.649113 0.000000 4.116802 2.379629 3.653150 4.226714 3.590649 0.000000 2.805926 2.348931 4.216847 3.745216 2.493776 1.415881 0.000000 5.164307 1.483214 5.003046 5.722131 3.569511 1.515325 2.378169 0.000000 4.652017 3.752783 2.368053 3.757533 4.879212 1.397005 2.459144 2.636443 0.000000 1.808435 3.733807 3.765800 2.461643 3.243703 2.436774 1.407761 3.711904 2.843835 0.000000 4.118342 4.747457 1.390685 2.458667 5.301606 2.424265 2.829467 3.886006 1.419591 2.459484 0.000000 2.780531 4.749649 2.504255 1.407586 4.635704 2.819301 2.452305 4.315914 2.478058 1.417504 1.436046 0.000000 3.341411 1.440191 5.676983 5.091484 1.239031 2.375298 1.488057 2.397107 3.707832 2.634827 4.298424 3.888719 0.000000 5.626534 7.198607 1.481458 2.811900 7.566750 4.879192 5.194867 6.289276 3.700493 4.435285 2.502861 3.052378 6.672827 0.000000 3.422958 6.748353 3.735454 1.484254 6.151553 5.025262 4.474243 6.464530 4.617166 3.217182 3.398471 2.432983 5.708625 3.674166 0.000000 5.867896 2.104418 5.327348 6.301134 4.225475 2.198498 3.137611 1.104592 3.034885 4.407338 4.337738 4.910938 3.126362 6.554159 7.207838 0.000000 5.868007 2.104303 5.338718 6.288608 4.225473 2.197768 3.135605 1.104643 3.048937 4.404098 4.349011 4.902338 3.126336 6.733887 6.853432 1.802489 0.000000 5.744708 4.322681 2.539625 4.620329 5.782220 2.192734 3.463970 2.969235 1.093497 3.936849 2.163770 3.456257 4.566350 3.927533 5.447523 3.125045 3.154198 0.000000 5.524800 7.669443 2.141034 2.507792 7.801196 5.400396 5.525203 6.869714 4.319299 4.571857 2.984537 3.165578 7.003738 1.100870 2.991164 7.271609 7.266569 4.669323 0.000000 5.289368 7.086562 2.140324 2.698657 7.298853 4.891237 5.055112 6.295508 3.878203 4.239266 2.706756 2.984815 6.479766 1.102746 3.873557 6.471767 6.902637 4.234331 1.797209 0.000000 6.713627 7.946350 2.048829 3.907713 8.513930 5.592018 6.091489 6.904765 4.299076 5.455118 3.318960 4.092453 7.556497 1.101064 4.677901 7.064322 7.282089 4.258304 1.810259 1.813088 0.000000 2.816078 6.395997 4.506183 2.141052 5.526164 5.006107 4.222674 6.334291 4.894688 3.003895 3.881319 2.723124 5.253781 4.650602 1.104269 7.172392 6.707789 5.822782 4.060204 4.777885 5.683739 0.000000 4.052884 7.764848 4.395475 2.066920 7.031850 6.041643 5.457578 7.502017 5.574141 4.129894 4.267732 3.323142 6.670656 3.972413 1.100050 8.201085 7.929021 6.366128 3.110913 4.095632 4.903808 1.803130 0.000000 4.239322 6.887755 3.392523 2.138727 6.599178 5.022436 4.731951 6.431011 4.442319 3.679551 3.286224 2.743620 6.017966 3.510941 1.106757 7.201488 6.661116 5.125187 2.783433 4.015206 4.387369 1.812779 1.812124 0.000000 0.7937660 0.4325783 0.2919153 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5751 LenP2D= 19269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.49D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1146.19768346285 -1146.13429903665 0.063384426204 -1146.34090541732 -0.206606380676 -1146.30120210897 0.039703308354 -1146.41922770141 -0.118025592435 -1146.43339335667 -0.014165655262 -1146.43437460083 -0.000981244158 -1146.43452697207 -0.000152371248 -1146.43454401562 -0.000017043544 -1146.43457490505 -0.000030889433 -1146.43457350586 0.000001399188 -1146.43457557671 -0.000002070848 -1146.43457554825 0.000000028460 -1146.43457563826 -0.000000090007 -1146.43457564161 -0.000000003353 -1146.43457564201 -0.000000000396 -1146.43457564202 -0.000000000018 -1146.43457564203 -0.000000000005 -1146.43457564 18 1.143034793120e+03 -4.943173871935e+03 1.531614371252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50428058e+00 1.14095276e+00 -4.46327390e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004046269 -0.051417489 0.008455958 -0.008304451 0.008843925 -0.002047721 0.008846780 0.005748997 -0.000043735 0.003358266 -0.002392579 0.008175167 -0.030349737 -0.070099917 0.006068759 -0.009384051 -0.007482229 -0.000529165 -0.009404592 0.014076300 -0.003295568 -0.007149859 0.006407320 -0.001370859 0.004790435 -0.001949124 0.000258475 0.004936842 0.036183347 -0.006284290 -0.020844652 0.011921492 -0.004449695 -0.005734102 0.002990403 0.004367444 0.023641165 0.046431942 -0.003690544 0.008089562 0.010833421 0.007249121 0.008597793 -0.007943181 0.009123818 0.003746102 0.004088247 -0.001752683 0.003386796 0.004503726 0.001235250 0.001907515 0.002510730 0.000133441 0.007234515 -0.003833223 -0.002761923 0.003678421 -0.000233438 0.000779729 0.007844097 -0.002493630 0.000241916 -0.003155795 -0.005008303 -0.004363411 0.004299501 -0.005032695 -0.007074007 0.004015718 0.003345957 -0.008425476 0.070099917 0.014533096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1146.45162024981 -1146.45166900180 -0.000048751992 -1146.45166880759 0.000000194209 -1146.45176840675 -0.000099599162 -1146.45176777913 0.000000627624 -1146.45176873221 -0.000000953085 -1146.45176881953 -0.000000087312 -1146.45176889085 -0.000000071323 -1146.45176889169 -0.000000000845 -1146.45176889190 -0.000000000203 -1146.45176889195 -0.000000000055 -1146.45176889191 0.000000000044 -1146.45176889 12 1.142057491602e+03 -4.901034842110e+03 1.511238002439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 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 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|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|24 H 1S|2S 0.74385 1.22399 0.97507 1.00938 1.09727 0.91756 1.80403 1.78175 1.80127 0.22659 0.22896 0.22762 0.94661 0.65604 0.90222 0.92740 0.56047 0.93791 1.13249 0.85919 0.96084 0.89192 1.15755 0.96839 1.26276 0.37466 0.15894 0.45724 1.13230 0.85941 0.94248 0.89916 0.98819 1.22771 1.21836 0.17173 0.41294 0.41957 1.13233 0.85942 0.93986 0.91937 1.12973 1.19146 1.10776 0.31829 0.33075 0.35780 1.13255 0.85910 0.98122 0.85315 1.24609 1.10019 1.02343 0.37465 0.26365 0.36010 1.17436 0.81383 0.75602 0.42293 0.92165 0.90395 0.77470 -0.12484 -0.23165 0.19994 1.17423 0.81388 0.74299 0.47696 0.89933 0.90726 0.84184 -0.00171 -0.26333 0.21741 1.17435 0.81414 0.74427 0.65815 0.80445 0.82665 0.98086 0.08770 0.10255 0.22216 1.17429 0.81406 0.74382 0.57480 0.89943 0.94023 0.80657 0.16247 0.21565 0.23658 1.17445 0.81376 0.73281 0.79906 0.94234 0.77528 0.82720 0.21521 -0.02597 0.24013 1.17447 0.81392 0.77381 0.33175 0.80982 0.90406 0.80996 -0.04570 -0.03059 0.20513 1.17435 0.81397 0.75738 0.31298 0.82668 0.86503 0.86301 -0.05038 -0.03475 0.21148 1.17461 0.81386 0.80023 0.22206 0.88341 0.81701 0.75206 0.15213 0.07022 0.15780 1.17439 0.81429 0.75237 0.68759 0.77422 0.96457 0.88238 0.10726 0.17728 0.16125 1.17439 0.81429 0.74824 0.69339 0.94828 0.88881 0.78394 0.19975 0.15749 0.11424 0.50869 0.24484 0.50862 0.24513 0.50912 0.21806 0.51361 0.24481 0.51123 0.25117 0.51334 0.25261 0.51055 0.24399 0.51295 0.24570 0.51231 0.26315 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 24 Cl O O O O C C C C C C C C C C H H H H H H H H H 0.032003 -0.223987 -0.271856 -0.286759 -0.194141 0.389119 0.191137 -0.415282 -0.567907 -0.494258 0.253357 0.260268 0.156619 -0.495610 -0.522823 0.246473 0.246258 0.272814 0.241577 0.237598 0.234050 0.245460 0.241354 0.224539 0.00000 2.40296772e+00 1.37149305e+00 -4.48891855e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1077 3.4860 -1.1410 7.1245 -99.7953 -88.9051 -91.7807 -12.8974 0.8564 4.1691 -6.3016 4.5886 1.7130 -12.8974 0.8564 4.1691 136.9343 44.7024 -18.0152 3.9536 35.1780 -3.3524 -2.0938 11.3919 -13.0165 14.5739 -2949.6415 -1437.1250 -209.9659 -73.1204 -35.2523 -94.2124 51.1211 -50.8173 51.0994 -699.7816 -487.2955 -285.9432 63.2003 -11.8885 -4.9885 0 -1146.4517689 3.524E-9 2.008E-5 -4.6850885,3.4115444,1.273544,-9.5888704,0.6366804,3.0996171 C01 [X(C10H9Cl1O4)] 2.4029677 1.3714931 -0.4488919 @ 0.000002119 -0.000045650 0.000020181 -0.000008551 0.000018947 0.000001902 -0.000020203 -0.000041272 0.000006291 -0.000007923 0.000018341 0.000032914 0.000002200 -0.000005243 0.000018069 0.000023269 0.000019780 -0.000013122 0.000015490 -0.000013058 0.000009273 -0.000015137 0.000001485 -0.000000572 -0.000032057 -0.000024759 -0.000007069 -0.000017890 0.000049242 -0.000004781 0.000071424 0.000023185 0.000013737 0.000023093 0.000022741 0.000002771 -0.000030769 -0.000017614 -0.000007565 -0.000004934 0.000019565 -0.000067074 0.000016263 -0.000020579 -0.000024501 0.000002989 0.000003445 -0.000010427 0.000002797 -0.000004102 -0.000004779 0.000003569 0.000008006 -0.000008296 -0.000002113 -0.000005214 0.000009477 -0.000003604 -0.000000169 0.000015658 -0.000009698 0.000010265 -0.000004248 -0.000010060 -0.000008664 0.000011622 -0.000003169 -0.000006889 0.000011019 0.000002894 -0.000001789 -0.000000481 219.55759999999992 AuxInfo=1/0/N:14,15,9,8,6,11,7,10,12,13,1,5,3,4,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24ClOOOO1C3C3CC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s1s7;s3s9;s4s10s11;s2s5s7;s3;s4;s8;s8;s9;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000240745 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.55759999999992 0 1 AuxInfo=1/0/N:14,15,9,8,6,11,7,10,12,13,1,5,3,4,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24ClOOOO1C3C3CC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s1s7;s3s9;s4s10s11;s2s5s7;s3;s4;s8;s8;s9;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26575.inp" -scrdir="/scratch/" chk=000240745-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 000240745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000066 0.000028 0.020089 0.004809 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.040770e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.2875906145 176 408 176 59 59 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 24 24 24 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 0 219.55759999999992 AuxInfo=1/0/N:14,15,9,8,6,11,7,10,12,13,1,5,3,4,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24ClOOOO1C3C3CC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s1s7;s3s9;s4s10s11;s2s5s7;s3;s4;s8;s8;s9;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.737642 0.000000 5.283895 6.027200 0.000000 3.036585 6.085422 2.926269 0.000000 3.263397 2.337349 6.692290 5.649113 0.000000 4.116801 2.379629 3.653149 4.226714 3.590649 0.000000 2.805926 2.348931 4.216846 3.745216 2.493776 1.415880 0.000000 5.164307 1.483214 5.003046 5.722132 3.569511 1.515326 2.378170 0.000000 4.652017 3.752783 2.368052 3.757533 4.879212 1.397005 2.459144 2.636444 0.000000 1.808435 3.733807 3.765800 2.461643 3.243703 2.436772 1.407760 3.711904 2.843834 0.000000 4.118342 4.747457 1.390685 2.458667 5.301605 2.424265 2.829466 3.886007 1.419590 2.459484 0.000000 2.780531 4.749649 2.504255 1.407585 4.635704 2.819301 2.452305 4.315915 2.478058 1.417504 1.436046 0.000000 3.341411 1.440191 5.676982 5.091484 1.239031 2.375297 1.488057 2.397106 3.707832 2.634826 4.298423 3.888718 0.000000 5.626534 7.198606 1.481458 2.811899 7.566749 4.879192 5.194866 6.289276 3.700492 4.435284 2.502860 3.052378 6.672826 0.000000 3.422959 6.748354 3.735454 1.484255 6.151553 5.025261 4.474243 6.464531 4.617166 3.217183 3.398471 2.432983 5.708625 3.674165 0.000000 5.867896 2.104417 5.327347 6.301134 4.225474 2.198498 3.137610 1.104591 3.034885 4.407337 4.337737 4.910938 3.126361 6.554159 7.207838 0.000000 5.868008 2.104303 5.338718 6.288609 4.225474 2.197769 3.135605 1.104644 3.048937 4.404098 4.349011 4.902339 3.126336 6.733887 6.853432 1.802489 0.000000 5.744708 4.322680 2.539625 4.620329 5.782219 2.192734 3.463969 2.969235 1.093497 3.936849 2.163770 3.456257 4.566349 3.927533 5.447523 3.125044 3.154198 0.000000 5.524801 7.669443 2.141034 2.507792 7.801196 5.400396 5.525203 6.869714 4.319299 4.571857 2.984538 3.165578 7.003738 1.100871 2.991164 7.271609 7.266569 4.669324 0.000000 5.289367 7.086562 2.140324 2.698657 7.298853 4.891237 5.055111 6.295508 3.878203 4.239266 2.706756 2.984815 6.479765 1.102747 3.873557 6.471767 6.902637 4.234332 1.797209 0.000000 6.713627 7.946350 2.048830 3.907713 8.513930 5.592018 6.091490 6.904766 4.299076 5.455119 3.318961 4.092454 7.556497 1.101065 4.677902 7.064322 7.282089 4.258305 1.810260 1.813089 0.000000 2.816078 6.395997 4.506184 2.141052 5.526164 5.006106 4.222674 6.334292 4.894689 3.003895 3.881319 2.723124 5.253781 4.650602 1.104269 7.172391 6.707789 5.822783 4.060204 4.777884 5.683740 0.000000 4.052883 7.764848 4.395475 2.066920 7.031850 6.041642 5.457578 7.502018 5.574140 4.129894 4.267731 3.323141 6.670655 3.972412 1.100050 8.201085 7.929021 6.366128 3.110912 4.095631 4.903809 1.803130 0.000000 4.239322 6.887755 3.392524 2.138728 6.599178 5.022436 4.731952 6.431012 4.442320 3.679551 3.286225 2.743621 6.017966 3.510941 1.106757 7.201488 6.661117 5.125188 2.783433 4.015206 4.387369 1.812780 1.812124 0.000000 C10H9ClO4 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 0 219.55759999999992 AuxInfo=1/0/N:14,15,9,8,6,11,7,10,12,13,1,5,3,4,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24ClOOOO1C3C3CC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s1s7;s3s9;s4s10s11;s2s5s7;s3;s4;s8;s8;s9;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7937660 0.4325784 0.2919153 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= 6328 NPrTT= 32219 LenC2= 5751 LenP2D= 19269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.49D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1146.22456810233 -1145.95501686833 0.269551234001 -1146.32630461794 -0.371287749603 -1146.35928446772 -0.032979849786 -1146.42662446771 -0.067339999988 -1146.44802235590 -0.021397888190 -1146.45137041694 -0.003348061043 -1146.45156489479 -0.000194477851 -1146.45159159582 -0.000026701030 -1146.45159364606 -0.000002050237 -1146.45173466230 -0.000141016240 -1146.45173483022 -0.000000167919 -1146.45173479253 0.000000037691 -1146.45173502092 -0.000000228393 -1146.45173503001 -0.000000009087 -1146.45173503071 -0.000000000703 -1146.45173503080 -0.000000000091 -1146.45173503081 -0.000000000008 -1146.45173503083 -0.000000000014 -1146.45173503 19 1.142057655406e+03 -4.901035265800e+03 1.511238284749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093507. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.20D-15 1.33D-09 XBig12= 4.06D+02 1.44D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.20D-15 1.33D-09 XBig12= 1.46D+02 2.45D+00. 72 vectors produced by pass 2 Test12= 9.20D-15 1.33D-09 XBig12= 1.09D+00 1.64D-01. 72 vectors produced by pass 3 Test12= 9.20D-15 1.33D-09 XBig12= 1.02D-03 3.62D-03. 58 vectors produced by pass 4 Test12= 9.20D-15 1.33D-09 XBig12= 3.38D-07 4.61D-05. 13 vectors produced by pass 5 Test12= 9.20D-15 1.33D-09 XBig12= 2.58D-11 5.63D-07. 2 vectors produced by pass 6 Test12= 9.20D-15 1.33D-09 XBig12= 6.74D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 361 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.116 -3.754 156.262 -0.174 -3.520 67.710 331.842 -32.281 336.577 -0.288 -20.203 105.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1161.800S 2018-01-22T07:41:02.000+01:00 -100.71866 -18.81509 -18.80553 -18.80315 -18.76103 -10.03236 -10.00237 -9.99419 -9.99383 -9.97869 -9.96137 -9.96079 -9.95341 -9.94727 -9.93602 -9.19741 -7.02362 -7.00972 -7.00834 -1.00451 -0.99540 -0.97389 -0.94289 -0.83052 -0.78611 -0.73128 -0.70853 -0.67740 -0.65302 -0.64108 -0.58700 -0.56015 -0.52948 -0.48960 -0.48305 -0.47966 -0.45167 -0.44020 -0.43407 -0.41771 -0.41606 -0.41477 -0.40334 -0.39471 -0.37633 -0.36878 -0.36147 -0.35802 -0.32716 -0.31904 -0.31654 -0.30351 -0.28444 -0.27724 -0.25425 -0.24942 -0.23494 -0.22836 -0.22066 -0.09198 -0.06843 -0.03526 -0.00769 0.01905 0.03329 0.03771 0.07322 0.08660 0.09184 0.10446 0.10973 0.11994 0.13563 0.14809 0.15292 0.15560 0.16548 0.16820 0.18528 0.18783 0.18997 0.19916 0.20396 0.21367 0.21665 0.23276 0.24251 0.25480 0.26816 0.27758 0.28426 0.28912 0.29348 0.30417 0.31770 0.32538 0.33888 0.35571 0.36507 0.37292 0.38489 0.39955 0.40185 0.40832 0.41351 0.42837 0.43471 0.44764 0.45677 0.50022 0.50732 0.52771 0.53252 0.55178 0.58399 0.59876 0.62135 0.65048 0.69120 0.69882 0.70249 0.74235 0.74946 0.76738 0.77924 0.79196 0.81140 0.81873 0.83237 0.85272 0.86410 0.87225 0.88601 0.90760 0.91739 0.95348 0.97558 0.98926 1.01146 1.04720 1.05907 1.07581 1.08209 1.08480 1.09986 1.11679 1.12625 1.15246 1.17038 1.20837 1.25420 1.26715 1.35063 1.65060 1.70564 1.73309 1.75229 5.87720 5.90238 5.92842 8.85086 22.22921 22.48299 22.49795 22.51061 22.53173 22.54659 22.57018 22.65613 22.68064 22.78057 41.49326 41.52495 41.54354 41.55627 217.76009 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 24 Cl O O O O C C C C C C C C C C H H H H H H H H H 0.031954 -0.224008 -0.271874 -0.286755 -0.194147 0.389040 0.191151 -0.415236 -0.567954 -0.494061 0.253305 0.260297 0.156631 -0.495617 -0.522872 0.246468 0.246261 0.272817 0.241581 0.237584 0.234048 0.245472 0.241369 0.224549 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 Cl O O O O C C C C C C C C C C 0.031954 -0.224008 -0.271874 -0.286755 -0.194147 0.389040 0.191151 0.077492 -0.295138 -0.494061 0.253305 0.260297 0.156631 0.217596 0.188518 0.00000 2.41271025e+00 -1.35581280e+00 4.44301067e-01 1.79115826e+02 -3.75406484e+00 1.56261990e+02 -1.73626044e-01 -3.51950738e+00 6.77100920e+01 -8.0243 -2.7177 0.0012 0.0013 0.0020 5.5783 49.9359 71.3539 80.5033 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 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|A|A|A 49.9071 71.3514 80.5014 88.6658 125.6926 146.9580 168.6519 178.2442 186.9677 199.7752 224.6985 262.2075 287.9383 322.4137 350.8813 389.2798 436.6476 458.3541 525.8074 558.6866 574.9403 634.5530 657.0422 704.4881 710.0670 751.6690 779.6772 838.1547 873.9350 914.2932 936.2516 953.0005 993.8192 998.4269 1088.6968 1105.0543 1110.0238 1139.7433 1141.1096 1150.5650 1171.0465 1179.8165 1289.5932 1300.8942 1369.4961 1389.3322 1423.1849 1443.8790 1453.0619 1454.6311 1458.4760 1460.2562 1461.5811 1472.1757 1568.6539 1618.6413 1708.6258 2974.4333 3003.5797 3010.7920 3067.1951 3074.8570 3115.4470 3127.6893 3129.4804 3166.9352 3.1178 6.1613 2.9880 3.6673 2.3510 1.0900 2.0382 14.6017 4.5278 3.3558 2.7573 5.8117 7.1355 10.4188 4.7278 8.1425 7.6736 6.0159 8.3234 4.0864 7.7730 5.9529 7.2355 7.3402 8.1386 7.9104 7.2602 9.4317 1.4291 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