Gaussian 09 GINC-KIMIK2025 CBGUSER 000211706 EM64L-G09RevD.01 19-Nov-2017 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 261.7067999999999 0 1 AuxInfo=1/0/N:11,12,13,14,15,9,8,16,6,7,10,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:24ClSS1O1NC3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s2;s4s5s6;;s6s8;s2s3s5;s5;s8;s8;s12;s13;s1s14s15;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3956.inp" -scrdir="/scratch/" chk=000211706.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 000211706 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 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 4 5 5 5 6 6 8 8 8 9 11 11 11 12 12 13 13 14 14 15 15 16 6 10 10 7 7 10 11 7 9 9 12 13 17 18 19 20 14 21 15 22 16 23 16 24 1.7236 1.7568 1.791 1.6119 1.206 1.4452 1.3837 1.4812 1.4854 1.334 1.4747 1.4039 1.4039 1.1015 1.1054 1.1067 1.1054 1.3967 1.0907 1.3967 1.0907 1.3974 1.0907 1.3974 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 10 2 2 7 4 4 5 9 9 12 6 6 8 2 2 3 5 5 5 18 18 19 8 8 14 8 8 15 12 12 16 13 13 16 1 1 14 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 10 11 11 7 9 9 5 6 6 12 13 13 8 17 17 3 5 5 18 19 20 19 20 20 14 21 21 15 22 22 16 23 23 16 24 24 14 15 15 93.912 117.7438 120.4802 121.776 110.1135 124.6422 125.2443 121.7435 128.6773 109.5792 119.7832 119.7834 120.4234 123.6251 121.0049 115.37 123.8771 108.6515 127.4714 110.6602 109.9032 110.6625 108.6618 108.2312 108.6614 119.96 120.1619 119.8775 119.96 120.1619 119.8775 118.7976 120.6 120.6023 118.7977 120.6 120.6023 118.9695 118.9694 122.0611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 10 10 11 11 7 7 11 11 7 7 7 10 10 10 2 2 9 9 2 2 7 7 12 12 13 13 9 9 13 13 9 9 12 12 8 8 21 21 8 8 22 22 12 12 23 23 13 13 24 24 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 10 10 7 7 7 7 10 10 10 10 11 11 11 11 11 11 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 9 3 5 4 6 4 6 2 3 2 3 18 19 20 18 19 20 4 5 4 5 8 17 8 17 6 17 6 17 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 1 15 1 15 1 14 1 14 0.0163 -179.9882 -179.9859 -0.0175 179.9869 -0.0025 -0.0052 -179.9947 0.0144 179.9814 -179.9936 -0.0266 119.9039 -0.1107 -120.1263 -60.0879 179.8975 59.8819 -179.9995 -0.011 0.005 179.9935 0.0012 -179.9964 179.996 -0.0015 -90.578 89.4196 90.5625 -89.4398 -178.7595 1.5177 0.0926 -179.6302 178.7593 -1.5175 -0.0928 179.6305 0.0102 -179.876 179.7338 -0.1524 -0.0098 179.8763 -179.7338 0.1523 179.8917 -0.1158 -0.2221 179.7704 -179.8919 0.1156 0.222 -179.7705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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= 7750 NPrTT= 38032 LenC2= 6532 LenP2D= 20691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.09D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00618 0.00910 0.01023 0.01086 0.01101 0.01342 0.01538 0.01749 0.01806 0.02007 0.02044 0.02080 0.02088 0.02111 0.02123 0.02125 0.02128 0.02129 0.02962 0.07414 0.07645 0.13837 0.16000 0.16000 0.16000 0.16000 0.16009 0.16024 0.16188 0.19320 0.22000 0.22037 0.23336 0.24531 0.24998 0.25000 0.25000 0.25000 0.25039 0.25188 0.26003 0.26582 0.27426 0.30780 0.32963 0.33090 0.33091 0.33492 0.33562 0.34685 0.34730 0.34731 0.34732 0.34940 0.35540 0.37478 0.41642 0.41766 0.45228 0.45588 0.46073 0.46766 0.48206 0.49397 0.58834 0.94081 RFO step: Lambda=-7.20807884D-06. 1 2 3 0.00166623 0.00000167 0.00000000 0.00000110 0.00000044 0.00000044 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 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 3.44074 3.45148 3.48883 3.17746 2.37596 2.69902 2.63549 2.78486 2.82094 2.57234 2.81931 2.68321 2.68321 2.08031 2.08322 2.08084 2.08319 2.66912 2.06937 2.66912 2.06937 2.66139 2.06708 2.66139 2.06708 1.58176 2.06434 2.09811 2.12073 1.93666 2.20438 2.14214 2.15607 2.20300 1.92412 2.10327 2.10325 2.07659 2.18565 2.02360 2.07394 2.15370 1.91790 2.21158 1.92005 1.87099 1.91997 1.92917 1.89453 1.92931 2.10789 2.09230 2.08300 2.10789 2.09230 2.08299 2.07525 2.10551 2.10242 2.07525 2.10551 2.10242 2.07984 2.07984 2.12350 0.00017 -3.14149 3.14143 -0.00006 3.14126 0.00021 -0.00028 -3.14133 -0.00008 -3.14156 3.14146 -0.00003 2.09744 -0.00099 -2.09955 -1.04409 3.14066 1.04210 -3.14127 -0.00024 0.00039 3.14142 0.00006 -3.14154 3.14158 -0.00002 -1.57759 1.56400 1.57704 -1.56455 -3.13063 0.01418 -0.00188 -3.14025 3.13062 -0.01418 0.00187 3.14026 0.00139 -3.13759 3.13978 0.00079 -0.00137 3.13761 -3.13977 -0.00079 3.14065 -0.00089 -0.00355 3.13810 -3.14066 0.00088 0.00354 -3.13811 0.00033 0.00000 -0.00053 -0.00120 0.00035 -0.00068 0.00008 0.00052 0.00003 -0.00043 -0.00021 -0.00011 -0.00011 0.00004 0.00001 -0.00004 0.00001 0.00008 -0.00002 0.00008 -0.00002 -0.00025 -0.00010 -0.00025 -0.00010 0.00012 0.00000 0.00005 -0.00005 -0.00029 -0.00021 0.00050 -0.00011 -0.00010 0.00020 -0.00008 -0.00007 0.00015 -0.00004 0.00003 0.00000 -0.00012 -0.00003 0.00015 0.00001 0.00007 0.00001 -0.00005 0.00001 -0.00005 -0.00006 -0.00002 0.00008 -0.00006 -0.00002 0.00008 -0.00023 0.00010 0.00013 -0.00023 0.00010 0.00013 -0.00021 -0.00021 0.00043 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 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 0.00195 0.00115 0.00033 0.00040 0.00093 -0.00137 -0.00039 0.00032 -0.00066 -0.00018 -0.00082 -0.00015 -0.00015 0.00019 -0.00002 -0.00002 -0.00002 0.00011 -0.00006 0.00011 -0.00006 -0.00049 -0.00019 -0.00049 -0.00019 -0.00010 0.00009 0.00013 -0.00022 -0.00077 0.00049 0.00027 0.00021 -0.00113 0.00092 -0.00005 -0.00006 0.00012 0.00010 -0.00119 0.00110 -0.00014 -0.00015 0.00029 -0.00051 -0.00009 -0.00051 0.00048 0.00013 0.00048 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00001 -0.00063 0.00025 0.00038 -0.00063 0.00025 0.00038 -0.00052 -0.00052 0.00104 0.00004 0.00003 -0.00003 -0.00002 -0.00006 0.00005 -0.00007 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00031 0.00007 -0.00017 0.00030 0.00006 -0.00017 0.00006 -0.00006 0.00007 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00031 0.00031 -0.00034 -0.00034 -0.00066 -0.00070 -0.00002 -0.00006 0.00066 0.00070 0.00002 0.00006 -0.00003 -0.00001 0.00001 0.00003 0.00004 0.00002 -0.00001 -0.00003 0.00007 0.00009 0.00005 0.00007 -0.00007 -0.00009 -0.00005 -0.00007 0.00036 -0.00034 -0.00207 -0.00265 -0.00001 -0.00117 0.00049 0.00146 0.00058 -0.00057 -0.00003 -0.00008 -0.00008 0.00001 0.00003 -0.00015 0.00003 0.00019 -0.00001 0.00019 -0.00001 -0.00023 -0.00019 -0.00023 -0.00019 0.00054 -0.00012 0.00018 -0.00006 -0.00071 -0.00120 0.00191 -0.00047 0.00024 0.00024 -0.00031 -0.00029 0.00059 -0.00016 0.00066 -0.00050 -0.00045 0.00005 0.00040 0.00038 0.00033 0.00043 -0.00059 0.00007 -0.00061 -0.00020 -0.00019 0.00040 -0.00020 -0.00020 0.00040 -0.00070 0.00029 0.00041 -0.00070 0.00029 0.00041 -0.00061 -0.00061 0.00122 -0.00087 -0.00073 0.00077 0.00028 0.00146 -0.00111 0.00145 -0.00111 0.00043 -0.00007 0.00044 -0.00007 -0.00009 0.00021 0.00051 -0.00010 0.00020 0.00050 -0.00140 0.00125 -0.00154 0.00111 -0.00002 -0.00005 0.00014 0.00010 -0.00036 -0.00032 0.00011 0.00014 0.00034 0.00022 -0.00013 -0.00024 -0.00033 -0.00022 0.00013 0.00024 0.00002 -0.00011 0.00013 0.00001 -0.00002 0.00010 -0.00013 -0.00001 0.00004 0.00009 0.00017 0.00021 -0.00004 -0.00009 -0.00017 -0.00021 0.00231 0.00082 -0.00175 -0.00225 0.00092 -0.00253 0.00010 0.00177 -0.00008 -0.00075 -0.00085 -0.00022 -0.00022 0.00020 0.00001 -0.00017 0.00001 0.00030 -0.00007 0.00030 -0.00007 -0.00071 -0.00038 -0.00071 -0.00038 0.00044 -0.00003 0.00031 -0.00028 -0.00147 -0.00071 0.00218 -0.00027 -0.00090 0.00116 -0.00036 -0.00035 0.00071 -0.00006 -0.00053 0.00059 -0.00059 -0.00010 0.00069 -0.00013 0.00024 -0.00008 -0.00011 0.00020 -0.00013 -0.00015 -0.00026 0.00041 -0.00015 -0.00026 0.00041 -0.00133 0.00054 0.00079 -0.00133 0.00054 0.00079 -0.00113 -0.00113 0.00226 -0.00083 -0.00070 0.00074 0.00027 0.00139 -0.00106 0.00138 -0.00107 0.00042 -0.00008 0.00043 -0.00006 0.00022 0.00028 0.00034 0.00021 0.00026 0.00033 -0.00134 0.00119 -0.00147 0.00106 -0.00001 -0.00005 0.00013 0.00010 -0.00004 -0.00001 -0.00023 -0.00019 -0.00032 -0.00048 -0.00014 -0.00030 0.00032 0.00048 0.00015 0.00030 -0.00002 -0.00012 0.00014 0.00004 0.00001 0.00012 -0.00014 -0.00003 0.00011 0.00018 0.00021 0.00028 -0.00011 -0.00018 -0.00021 -0.00028 3.44305 3.45229 3.48709 3.17521 2.37688 2.69649 2.63559 2.78663 2.82086 2.57160 2.81846 2.68299 2.68299 2.08051 2.08322 2.08068 2.08321 2.66941 2.06930 2.66941 2.06930 2.66068 2.06670 2.66068 2.06670 1.58220 2.06431 2.09842 2.12045 1.93518 2.20368 2.14432 2.15580 2.20210 1.92528 2.10291 2.10290 2.07730 2.18558 2.02307 2.07453 2.15311 1.91780 2.21227 1.91992 1.87123 1.91990 1.92906 1.89473 1.92918 2.10774 2.09204 2.08340 2.10774 2.09204 2.08340 2.07392 2.10605 2.10322 2.07392 2.10605 2.10322 2.07871 2.07871 2.12576 -0.00066 3.14099 -3.14101 0.00021 -3.14053 -0.00085 0.00110 3.14079 0.00034 3.14154 -3.14130 -0.00009 2.09766 -0.00071 -2.09921 -1.04389 3.14092 1.04243 3.14057 0.00095 -0.00108 -3.14070 0.00004 -3.14159 -3.14148 0.00008 -1.57764 1.56400 1.57681 -1.56474 -3.13095 0.01371 -0.00203 -3.14055 3.13095 -0.01370 0.00202 3.14056 0.00138 -3.13771 3.13992 0.00083 -0.00136 3.13773 -3.13991 -0.00083 3.14076 -0.00071 -0.00333 3.13838 -3.14077 0.00070 0.00333 -3.13839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001196 0.000186 0.008339 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.738971e-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 R25 1 2 2 3 4 5 5 5 6 6 8 8 8 9 11 11 11 12 12 13 13 14 14 15 15 16 6 10 10 7 7 10 11 7 9 9 12 13 17 18 19 20 14 21 15 22 16 23 16 24 1.8208 1.8264 1.8462 1.6814 1.2573 1.4283 1.3946 1.4737 1.4928 1.3612 1.4919 1.4199 1.4199 1.1009 1.1024 1.1011 1.1024 1.4124 1.0951 1.4124 1.0951 1.4083 1.0939 1.4083 1.0939 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0012|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 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 6 7 7 10 2 2 7 4 4 5 9 9 12 6 6 8 2 2 3 5 5 5 18 18 19 8 8 14 8 8 15 12 12 16 13 13 16 1 1 14 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 10 11 11 7 9 9 5 6 6 12 13 13 8 17 17 3 5 5 18 19 20 19 20 20 14 21 21 15 22 22 16 23 23 16 24 24 14 15 15 90.6282 118.2781 120.213 121.5089 110.9623 126.302 122.7358 123.5336 126.2226 110.2438 120.5084 120.5073 118.9801 125.2284 115.9438 118.8279 123.3979 109.8876 126.7144 110.0108 107.1999 110.0063 110.5331 108.5483 110.5411 120.773 119.8799 119.3469 120.773 119.8799 119.3468 118.903 120.6368 120.46 118.903 120.6368 120.46 119.1662 119.166 121.6677 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004 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 10 10 6 6 10 10 11 11 7 7 11 11 7 7 7 10 10 10 2 2 9 9 2 2 7 7 12 12 13 13 9 9 13 13 9 9 12 12 8 8 21 21 8 8 22 22 12 12 23 23 13 13 24 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 10 10 7 7 7 7 10 10 10 10 11 11 11 11 11 11 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 9 3 5 4 6 4 6 2 3 2 3 18 19 20 18 19 20 4 5 4 5 8 17 8 17 6 17 6 17 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 1 15 1 15 1 14 1 0.0096 180.0057 -180.0092 -0.0032 -180.0189 0.0121 -0.0158 180.0152 -0.0047 180.0016 -180.0078 -0.0016 120.1747 -0.0567 -120.2952 -59.8221 179.9465 59.708 180.0184 -0.0137 0.0221 -180.0099 0.0034 -179.9969 -180.001 -0.0012 -90.3894 89.6108 90.3575 -89.6422 -179.3721 0.8126 -0.1078 -179.923 179.3715 -0.8123 0.1072 179.9234 0.0799 -179.7708 179.8961 0.0455 -0.0786 179.7719 -179.8958 -0.0453 179.9459 -0.0509 -0.2033 179.8 -179.9465 0.0503 0.2028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.7067999999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,16,6,7,10,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:24ClSS1O1NC3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s2;s4s5s6;;s6s8;s2s3s5;s5;s8;s8;s12;s13;s1s14s15;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.685254 0.000000 9.459792 3.004026 0.000000 8.977544 3.846760 4.996079 0.000000 9.024647 2.589842 2.688219 2.318775 0.000000 6.813307 1.756814 4.176893 2.428901 2.394450 0.000000 8.285220 2.662211 3.970969 1.205983 1.445151 1.485352 0.000000 4.494560 3.156765 6.144937 4.484169 4.853763 2.476481 3.873652 0.000000 5.969038 2.744146 5.466513 3.012446 3.675893 1.333991 2.504525 1.474688 0.000000 8.476159 1.790982 1.611893 3.533031 1.383684 2.592940 2.421730 4.740401 3.908277 0.000000 10.502226 4.028250 3.144369 2.842063 1.481200 3.797329 2.540467 6.273732 5.004814 2.503414 0.000000 3.987798 3.766060 6.679132 5.322578 5.601037 3.349360 4.707658 1.403903 2.490459 5.381568 7.014063 0.000000 3.987798 3.765841 6.678815 5.322605 5.600849 3.349254 4.707625 1.403904 2.490463 5.381192 7.013872 2.436804 0.000000 2.693853 4.754068 7.635900 6.690131 6.854653 4.622477 6.038214 2.424885 3.772278 6.475270 8.298613 1.396674 2.812316 0.000000 2.693852 4.753896 7.635625 6.690153 6.854501 4.622401 6.038188 2.424886 3.772280 6.474959 8.298453 2.812315 1.396674 2.445178 0.000000 1.723601 5.156552 8.053448 7.254191 7.379829 5.117773 6.579906 2.770961 4.245477 6.937110 8.849192 2.404982 2.404982 1.397440 1.397439 0.000000 6.504014 3.757660 6.280845 2.813696 4.151781 2.122896 2.771617 2.186326 1.101515 4.677950 5.295994 3.072681 3.072824 4.328387 4.328488 4.810448 0.000000 10.972438 4.442911 3.101607 3.601773 2.138055 4.416001 3.269180 6.851093 5.642053 2.828312 1.105413 7.703860 7.414597 8.933577 8.684502 9.350806 5.979005 0.000000 10.862889 4.693886 4.234559 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3.934876 6.951627 5.329669 5.704098 3.426003 4.771016 1.419896 2.528378 5.547792 7.095740 2.446596 0.000000 2.792487 4.940407 7.963415 6.713531 6.989682 4.716797 6.122426 2.462370 3.828076 6.681961 8.414453 1.412435 2.830643 0.000000 2.792484 4.940056 7.962838 6.713387 6.989364 4.716627 6.122306 2.462371 3.828067 6.681543 8.414064 2.830644 1.412435 2.459568 0.000000 1.820762 5.353903 8.406299 7.286196 7.530214 5.222612 6.675167 2.819633 4.311501 7.162915 8.981021 2.429258 2.429257 1.408348 1.408348 0.000000 6.725741 3.822498 6.314811 2.627827 4.044759 2.091884 2.663374 2.240879 1.100853 4.635732 5.150072 3.152412 3.152603 4.435398 4.435531 4.931868 0.000000 11.221795 4.488350 3.098334 3.628267 2.121052 4.400147 3.237995 6.899702 5.627339 2.811379 1.102392 7.787356 7.500213 9.054338 8.807277 9.490080 5.832694 0.000000 10.998897 4.722160 4.252593 2.359007 2.084214 3.988987 2.524616 6.432279 4.997680 3.378365 1.101135 7.239688 7.239668 8.609986 8.609971 9.198244 4.913943 1.810884 0.000000 11.222266 4.488039 3.096675 3.629599 2.120986 4.400643 3.238654 6.900374 5.628138 2.810550 1.102378 7.501552 7.787283 8.808439 9.054299 9.490610 5.833789 1.789877 1.810961 0.000000 4.962771 4.044428 6.843807 5.130627 5.530106 3.465264 4.628198 2.182771 2.743513 5.455144 6.842075 1.095063 3.441451 2.170301 3.925693 3.420656 3.242062 7.646374 6.955976 7.119630 0.000000 4.962767 4.043657 6.842608 5.130295 5.529389 3.464851 4.627912 2.182773 2.743493 5.454227 6.841221 3.441452 1.095064 3.925693 2.170300 3.420655 3.242391 7.117654 6.955941 7.645753 4.350708 0.000000 2.922724 5.672628 8.578408 7.476006 7.715263 5.536282 6.894617 3.455534 4.709776 7.372463 9.115409 2.183147 3.924471 1.093854 3.447934 2.177582 5.270931 9.813287 9.323139 9.409040 2.506578 5.019506 0.000000 2.922718 5.672091 8.577467 7.475776 7.714756 5.536028 6.894428 3.455534 4.709762 7.371796 9.114775 3.924471 2.183147 3.447933 1.093854 2.177581 5.271127 9.407516 9.323115 9.812846 5.019505 2.506576 4.346995 0.000000 0.9362152 0.1522623 0.1375866 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= 183 183 183 183 183 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 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= 7750 NPrTT= 38032 LenC2= 6483 LenP2D= 20464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.02D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 184 184 184 184 184 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1808.84797136683 -1808.67325226055 0.174719106284 -1809.02627181540 -0.353019554856 -1809.02195951803 0.004312297369 -1809.11712538461 -0.095165866576 -1809.14674909782 -0.029623713215 -1809.14774033127 -0.000991233448 -1809.14803376829 -0.000293437015 -1809.14806426275 -0.000030494467 -1809.14806725477 -0.000002992017 -1809.14811445156 -0.000047196795 -1809.14811468115 -0.000000229584 -1809.14811458439 0.000000096755 -1809.14811491919 -0.000000334795 -1809.14811494970 -0.000000030508 -1809.14811495087 -0.000000001175 -1809.14811495096 -0.000000000092 -1809.14811495104 -0.000000000080 -1809.14811495099 0.000000000059 -1809.14811495 19 1.804105361949e+03 -6.895571588394e+03 1.970919917573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42154183e-02 -7.16866818e-01 -3.09354075e-04 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 16 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.042843763 0.017778290 -0.000001125 -0.025207253 0.034491599 0.000001310 0.028592082 0.045787906 0.000021734 0.014550205 -0.072957203 -0.000029032 0.007998832 -0.012229879 -0.000003262 0.022092463 -0.007229207 0.000011543 -0.002823685 0.060856250 0.000007417 0.006572373 -0.002899758 -0.000002046 -0.018118879 -0.023733462 -0.000017973 -0.010300840 -0.036036413 0.000020163 0.002214325 -0.001489296 0.000008251 0.002119532 -0.000846652 0.006526002 0.002123367 -0.000836829 -0.006524181 -0.001918884 0.000864339 0.007437206 -0.001913178 0.000875043 -0.007437799 0.021118380 -0.008835777 0.000000772 0.007130589 0.001441957 0.000004211 -0.002315477 0.001139599 0.001102453 -0.006293767 0.002752074 -0.000013421 -0.002338315 0.001142304 -0.001111246 0.001432464 -0.000779972 0.002210050 0.001434326 -0.000776718 -0.002211000 -0.001652914 0.000759908 0.001487797 -0.001651981 0.000761897 -0.001487823 0.072957203 0.016719441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1809.16633974703 -1809.16638421035 -0.000044463320 -1809.16635354845 0.000030661896 -1809.16641742738 -0.000063878922 -1809.16642003187 -0.000002604491 -1809.16642011094 -0.000000079070 -1809.16642017240 -0.000000061459 -1809.16642017684 -0.000000004441 -1809.16642017696 -0.000000000121 -1809.16642017700 -0.000000000040 -1809.16642017700 -0.000000000003 -1809.16642018 11 1.803092231390e+03 -6.838848718514e+03 1.943102953201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713438 -88.141203 -88.074981 -18.785050 -14.094457 -10.047968 -10.028325 -9.982848 -9.977762 -9.955401 -9.950505 -9.949661 -9.937744 -9.937718 -9.937108 -9.937099 -9.192459 -7.742302 -7.676723 -7.018252 -7.004502 -7.004092 -5.764725 -5.760425 -5.752327 -5.699879 -5.694258 -5.686842 -0.999399 -0.926198 -0.826858 -0.800717 -0.777345 -0.744901 -0.715564 -0.707113 -0.675090 -0.667257 -0.613086 -0.580752 -0.576460 -0.541041 -0.512371 -0.482423 -0.455006 -0.454151 -0.442734 -0.438238 -0.427830 -0.409161 -0.404554 -0.395715 -0.386737 -0.376416 -0.365990 -0.359439 -0.348561 -0.340591 -0.340364 -0.336583 -0.303325 -0.300819 -0.278858 -0.257120 -0.255728 -0.247887 -0.234458 -0.225463 -0.210521 -0.130615 -0.073175 -0.066827 -0.066153 -0.040530 -0.024597 0.004609 0.005444 0.058216 0.064414 0.080317 0.085629 0.103050 0.114573 0.124797 0.130984 0.134908 0.148643 0.153175 0.153743 0.167844 0.184640 0.186935 0.198104 0.202564 0.204303 0.227775 0.247464 0.254452 0.258968 0.278390 0.283497 0.284634 0.294552 0.301801 0.304512 0.318716 0.320821 0.331244 0.334420 0.342062 0.350708 0.352784 0.365125 0.378133 0.382852 0.383671 0.398892 0.404226 0.406853 0.419119 0.432035 0.448005 0.456028 0.465141 0.487238 0.490848 0.497469 0.505182 0.526111 0.551043 0.564031 0.570203 0.582126 0.598381 0.607029 0.615813 0.616744 0.637357 0.670405 0.684406 0.687818 0.694110 0.717772 0.737908 0.757128 0.765625 0.774483 0.776598 0.832197 0.848624 0.870810 0.882982 0.891445 0.931472 0.940320 0.973038 0.989889 1.005111 1.010972 1.019777 1.049379 1.053607 1.077094 1.132507 1.141791 1.161129 1.187459 1.303755 1.314812 1.378424 1.436802 1.648935 5.081224 5.090781 5.101843 5.141102 5.170337 5.217061 5.865016 5.895285 5.899710 7.369433 7.515513 8.792741 22.249839 22.375674 22.381790 22.497184 22.525214 22.539113 22.542348 22.614154 22.657652 22.695385 22.750222 31.441005 41.513337 191.609290 191.791006 217.693830 137.016887 121.095687 121.096040 29.117160 22.045100 15.956396 15.958078 15.956680 15.953249 15.954260 15.956969 15.954863 15.953665 15.956173 15.954625 15.955390 21.398071 18.392714 18.391576 20.479005 20.497527 20.497641 17.454236 17.459772 17.472473 17.450639 17.462304 17.470843 2.431611 2.130482 1.781485 1.906631 2.186674 2.037702 1.923800 1.617902 1.793840 2.175494 2.100925 1.463560 1.757392 1.515835 1.501679 1.368580 1.664531 1.170933 1.355519 1.653440 1.593180 1.964460 1.183054 1.820835 1.237319 1.538466 1.366376 1.757114 1.979371 1.491721 1.410908 1.828734 1.440736 1.765350 2.383297 2.346852 1.145478 1.948419 1.732941 1.820476 1.944988 1.848791 1.968897 1.392057 1.598554 2.191538 2.654735 2.093907 2.597258 1.950180 1.718112 1.948857 1.460628 1.337549 1.458487 1.244371 1.295746 1.679038 1.439698 1.272429 0.873589 1.326631 0.890172 1.187355 1.724412 1.402358 1.890788 1.373441 1.774237 1.553578 1.213127 1.411858 2.556776 1.374383 1.342214 1.430067 1.923712 1.740868 1.259749 1.702159 1.926462 2.175690 1.440427 2.404705 2.382335 1.706771 1.655678 1.878750 1.976371 1.882121 2.003677 2.205862 2.612914 2.242667 1.629496 1.803661 1.939383 2.379531 2.276569 2.617383 3.328256 2.439700 2.534577 2.682659 2.734924 2.693828 2.025774 2.858612 2.792117 2.207300 2.963533 2.437939 2.855423 2.525374 2.689844 2.637699 2.633510 2.779307 2.954125 2.734739 2.793315 2.899288 3.065375 2.752928 2.753918 3.001828 3.115593 2.928103 2.965851 2.808249 2.935129 3.063602 2.552116 2.953534 3.344864 2.825944 2.494427 2.866626 2.978019 2.674181 2.983911 3.779649 2.990101 5.165852 13.835024 13.886599 13.852868 13.859773 13.912702 13.868627 16.518743 16.515084 16.580503 29.732717 29.842501 34.857896 57.407558 57.400158 57.402700 57.404546 57.393855 57.394227 57.407925 57.395097 57.394972 57.397291 57.382298 80.073832 105.844251 495.148536 495.395341 561.914797 1.803092231390D+03 PT730.100S 2017-11-19T07:59:06.000+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 24 Cl S S O N C C C C C C C C C C C H H H H H H H H -0.001626 0.324615 0.186407 -0.171196 -0.114873 -0.157433 0.281811 0.291443 -0.324927 -0.551857 -0.613495 -0.346693 -0.346686 -0.199046 -0.199046 -0.152838 0.282803 0.259418 0.266319 0.259425 0.253795 0.253798 0.259941 0.259941 0.00000 -10.04797 -10.02833 -9.98285 -9.97776 -9.95540 -9.95050 -9.94966 -9.93774 -9.93772 -9.93711 -9.93710 -9.19246 -7.74230 -7.67672 -7.01825 -7.00450 -7.00409 -5.76472 -5.76042 -5.75233 -5.69988 -5.69426 -5.68684 -0.99940 -0.92620 -0.82686 -0.80072 -0.77735 -0.74490 -0.71556 -0.70711 -0.67509 -0.66726 -0.61309 -0.58075 -0.57646 -0.54104 -0.51237 -0.48242 -0.45501 -0.45415 -0.44273 -0.43824 -0.42783 -0.40916 -0.40455 -0.39571 -0.38674 -0.37642 -0.36599 -0.35944 -0.34856 -0.34059 -0.34036 -0.33658 -0.30333 -0.30082 -0.27886 -0.25712 -0.25573 -0.24789 -0.23446 -0.22546 -0.21052 -0.13061 -0.07317 -0.06683 -0.06615 -0.04053 -0.02460 0.00461 0.00544 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9PZ 10PX 10PY 10PZ 3 S 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 N 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 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 N 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 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|24 H 1S|2S 0.74383 1.22402 0.97461 1.01037 1.08884 0.92797 1.78424 1.79984 1.80341 0.22876 0.22799 0.22718 0.68765 0.88148 0.93256 0.60901 0.92590 0.96812 0.74112 1.22720 0.97976 1.00515 1.09799 0.89898 1.79189 1.79291 1.80889 0.21126 0.21115 0.20899 0.62239 0.63642 0.83542 0.36956 0.40335 0.86986 0.74106 1.22732 0.97798 1.00843 1.08024 0.86325 1.80250 1.79656 1.79630 0.21062 0.21173 0.21243 0.74761 0.66956 0.65262 0.66836 0.49018 0.70967 1.13255 0.85913 0.97901 0.85699 1.29662 1.04994 1.02130 0.43270 0.22025 0.36793 1.15926 0.83098 0.83240 0.68675 0.98177 0.96892 1.11860 0.12371 -0.02375 0.40768 1.17444 0.81389 0.75078 0.58076 0.92745 0.83233 0.82710 0.04645 -0.09953 0.30081 1.17453 0.81403 0.79466 0.15093 0.88617 0.85669 0.75006 0.10231 0.00293 0.15843 1.17435 0.81397 0.75216 0.43762 0.88276 0.80048 0.91973 -0.07306 0.16231 -0.16819 1.17439 0.81396 0.75084 0.60560 0.91234 0.95381 0.72663 0.03295 0.12663 0.20641 1.17460 0.81415 0.77720 0.65341 0.87318 0.88085 0.75835 0.18391 0.09525 0.29079 1.17424 0.81436 0.73649 0.70733 0.74460 0.97845 0.97157 0.06561 0.19885 0.21575 1.17441 0.81403 0.75427 0.55123 0.89349 0.77824 0.93267 0.08080 0.21698 0.15479 1.17441 0.81403 0.75427 0.55122 0.89352 0.77822 0.93266 0.08094 0.21689 0.15474 1.17439 0.81409 0.75478 0.51692 0.89875 0.78697 0.92905 0.04471 0.20272 0.07314 1.17439 0.81409 0.75478 0.51692 0.89871 0.78699 0.92907 0.04451 0.20285 0.07321 1.17451 0.81400 0.75158 0.64868 0.76163 0.81307 0.95585 -0.01076 0.21211 -0.01197 0.50270 0.21974 0.50634 0.23239 0.50376 0.22960 0.50633 0.23239 0.51326 0.23576 0.51326 0.23576 0.51064 0.22938 0.51064 0.22938 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 S S O N C C C C C C C C C C C H H H H H H H H -0.045790 0.287692 0.133567 -0.216413 -0.086322 -0.154481 0.309267 0.297868 -0.303555 -0.501677 -0.607256 -0.350918 -0.350905 -0.195516 -0.195519 -0.108712 0.277564 0.261272 0.266638 0.261277 0.250979 0.250983 0.259979 0.259979 0.00000 1.15859347e-01 -6.62759290e-01 -1.94368221e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2945 -1.6846 -0.0005 1.7101 -117.0453 -128.7841 -106.3223 -2.0225 -0.0055 -0.0157 0.3386 -11.4002 11.0616 -2.0225 -0.0055 -0.0157 108.2517 -112.1582 -0.2526 -36.1685 -64.0128 -0.0482 -21.5924 -38.0686 -0.0926 -0.0071 -8037.5903 -1370.2708 -342.3407 -244.2782 -1.2100 -144.2179 -0.3132 -1.0838 -0.3370 -1717.1692 -1310.2065 -286.8457 -0.2729 -0.3948 -54.3957 0 -1809.1664202 8.372E-9 3.721E-4 0.2517294,-8.4757601,8.2240307,-1.5036977,-0.0041077,-0.011703 C01 [X(C11H8Cl1N1O1S2)] 0.1158593 -0.6627593 -0.0001944 @ -0.000308940 0.000119022 0.000000080 0.000589874 -0.000035031 0.000000286 -0.000762936 -0.000923994 0.000001706 0.000078909 -0.000338504 0.000026199 -0.000944155 -0.000576887 0.000016602 -0.000459398 -0.000779258 0.000022108 0.000480241 0.001260445 -0.000066116 -0.000055302 0.000034956 -0.000002275 0.000021757 0.000554152 0.000002145 0.000286444 0.001058140 -0.000005674 0.000434227 -0.000085727 0.000000306 0.000177900 -0.000063811 -0.000074280 0.000177230 -0.000062036 0.000074254 -0.000553979 0.000212337 0.000125060 -0.000553826 0.000212711 -0.000125514 0.001153178 -0.000435664 0.000000121 -0.000007281 -0.000045089 0.000001759 0.000008547 -0.000026993 -0.000019282 0.000056817 0.000043226 0.000000153 0.000012427 -0.000031030 0.000022182 0.000024673 -0.000014500 -0.000042910 0.000024606 -0.000014744 0.000043163 0.000059566 -0.000030726 -0.000082663 0.000059421 -0.000030995 0.000082590 261.7067999999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,16,6,7,10,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:24ClSS1O1NC3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s2;s4s5s6;;s6s8;s2s3s5;s5;s8;s8;s12;s13;s1s14s15;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000211706 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H8ClNOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.7067999999999 0 1 AuxInfo=1/0/N:11,12,13,14,15,9,8,16,6,7,10,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:24ClSS1O1NC3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s2;s4s5s6;;s6s8;s2s3s5;s5;s8;s8;s12;s13;s1s14s15;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22371.inp" -scrdir="/scratch/" chk=000211706-Freq.chk nprocshared=4 mem=3GB #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 000211706 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 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.001258 0.000377 0.011536 0.002925 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.406061e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1283.4871519045 200 452 200 69 69 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 0 261.7067999999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,16,6,7,10,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:24ClSS1O1NC3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s2;s4s5s6;;s6s8;s2s3s5;s5;s8;s8;s12;s13;s1s14s15;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.966951 0.000000 9.924138 3.106968 0.000000 9.106929 3.967988 5.112636 0.000000 9.279433 2.665577 2.752465 2.367443 0.000000 7.013698 1.826443 4.269389 2.455073 2.396619 0.000000 8.479520 2.741367 4.031678 1.257303 1.428261 1.492779 0.000000 4.640395 3.312842 6.377321 4.466645 4.925096 2.534103 3.911232 0.000000 6.132254 2.851788 5.602069 2.974728 3.686560 1.361226 2.505795 1.491917 0.000000 8.806630 1.846211 1.681438 3.595744 1.394641 2.611193 2.423281 4.872987 3.962093 0.000000 10.741984 4.093318 3.171363 2.873268 1.473684 3.790410 2.515953 6.321463 4.993516 2.503010 0.000000 4.105995 3.935324 6.952294 5.329850 5.704491 3.426239 4.771173 1.419895 2.528391 5.548300 7.096205 0.000000 4.105992 3.934876 6.951627 5.329669 5.704098 3.426003 4.771016 1.419896 2.528377 5.547791 7.095740 2.446596 0.000000 2.792487 4.940407 7.963415 6.713531 6.989683 4.716796 6.122426 2.462370 3.828076 6.681960 8.414453 1.412435 2.830643 0.000000 2.792484 4.940055 7.962838 6.713387 6.989364 4.716627 6.122305 2.462370 3.828067 6.681542 8.414063 2.830643 1.412435 2.459568 0.000000 1.820762 5.353902 8.406300 7.286195 7.530214 5.222612 6.675166 2.819633 4.311500 7.162914 8.981021 2.429258 2.429256 1.408349 1.408347 0.000000 6.725741 3.822498 6.314811 2.627827 4.044760 2.091884 2.663374 2.240879 1.100853 4.635731 5.150072 3.152413 3.152603 4.435398 4.435531 4.931868 0.000000 11.221794 4.488350 3.098334 3.628267 2.121052 4.400147 3.237995 6.899702 5.627339 2.811379 1.102391 7.787355 7.500213 9.054338 8.807277 9.490079 5.832693 0.000000 10.998897 4.722160 4.252592 2.359007 2.084214 3.988987 2.524616 6.432279 4.997680 3.378365 1.101134 7.239688 7.239668 8.609986 8.609971 9.198244 4.913943 1.810884 0.000000 11.222266 4.488039 3.096674 3.629599 2.120986 4.400643 3.238654 6.900374 5.628137 2.810550 1.102378 7.501552 7.787283 8.808438 9.054298 9.490609 5.833789 1.789876 1.810961 0.000000 4.962771 4.044427 6.843807 5.130627 5.530107 3.465264 4.628197 2.182771 2.743513 5.455143 6.842075 1.095063 3.441451 2.170300 3.925692 3.420656 3.242062 7.646373 6.955976 7.119630 0.000000 4.962766 4.043657 6.842608 5.130295 5.529389 3.464851 4.627912 2.182773 2.743493 5.454227 6.841221 3.441452 1.095064 3.925693 2.170299 3.420655 3.242391 7.117653 6.955941 7.645753 4.350708 0.000000 2.922724 5.672629 8.578409 7.476006 7.715264 5.536283 6.894617 3.455534 4.709776 7.372464 9.115410 2.183148 3.924471 1.093854 3.447934 2.177582 5.270932 9.813288 9.323139 9.409040 2.506578 5.019506 0.000000 2.922718 5.672091 8.577467 7.475777 7.714757 5.536028 6.894428 3.455534 4.709762 7.371796 9.114776 3.924471 2.183147 3.447934 1.093854 2.177580 5.271128 9.407516 9.323115 9.812846 5.019505 2.506576 4.346996 0.000000 C11H8ClNOS2 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 0 261.7067999999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,16,6,7,10,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:24ClSS1O1NC3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s2;s4s5s6;;s6s8;s2s3s5;s5;s8;s8;s12;s13;s1s14s15;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9362154 0.1522623 0.1375866 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= 7750 NPrTT= 38032 LenC2= 6483 LenP2D= 20464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.02D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 184 184 184 184 184 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1808.87453086489 -1808.12816335576 0.746367509128 -1808.75736676159 -0.629203405824 -1809.09190393393 -0.334537172340 -1809.11738737831 -0.025483444385 -1809.16256442191 -0.045177043604 -1809.16526325972 -0.002698837804 -1809.16619405272 -0.000930793003 -1809.16624469035 -0.000050637630 -1809.16628858978 -0.000043899431 -1809.16629931505 -0.000010725269 -1809.16641244058 -0.000113125530 -1809.16640953128 0.000002909299 -1809.16641315846 -0.000003627173 -1809.16641307403 0.000000084430 -1809.16641320286 -0.000000128838 -1809.16641320905 -0.000000006181 -1809.16641320980 -0.000000000751 -1809.16641320984 -0.000000000048 -1809.16641320988 -0.000000000032 -1809.16641321 20 1.803092210894e+03 -6.838848788986e+03 1.943103012977e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216572. IVT= 141322 IEndB= 141322 NGot= 402653184 MDV= 200496813 LenX= 200496813 LenY= 200456372 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= 20100 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206082685. 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= 20100 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= 1.21D-14 1.33D-09 XBig12= 7.62D+02 2.04D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.21D-14 1.33D-09 XBig12= 1.95D+02 3.09D+00. 72 vectors produced by pass 2 Test12= 1.21D-14 1.33D-09 XBig12= 1.83D+00 2.26D-01. 72 vectors produced by pass 3 Test12= 1.21D-14 1.33D-09 XBig12= 3.97D-03 6.49D-03. 66 vectors produced by pass 4 Test12= 1.21D-14 1.33D-09 XBig12= 1.82D-06 1.69D-04. 20 vectors produced by pass 5 Test12= 1.21D-14 1.33D-09 XBig12= 2.21D-10 2.00D-06. 3 vectors produced by pass 6 Test12= 1.21D-14 1.33D-09 XBig12= 2.52D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 377 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.150 -13.947 162.716 0.011 -0.006 108.604 518.161 -78.184 422.352 0.029 -0.013 209.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1152.200S 2017-11-19T08:04:13.000+01:00 -100.71344 -88.14120 -88.07498 -18.78505 -14.09446 -10.04797 -10.02832 -9.98285 -9.97776 -9.95540 -9.95050 -9.94966 -9.93775 -9.93772 -9.93711 -9.93710 -9.19246 -7.74230 -7.67672 -7.01825 -7.00450 -7.00409 -5.76472 -5.76042 -5.75232 -5.69988 -5.69426 -5.68684 -0.99940 -0.92620 -0.82686 -0.80072 -0.77735 -0.74490 -0.71556 -0.70711 -0.67509 -0.66726 -0.61309 -0.58075 -0.57646 -0.54104 -0.51237 -0.48242 -0.45501 -0.45415 -0.44274 -0.43824 -0.42783 -0.40916 -0.40456 -0.39571 -0.38674 -0.37642 -0.36599 -0.35944 -0.34856 -0.34059 -0.34036 -0.33658 -0.30333 -0.30082 -0.27886 -0.25712 -0.25573 -0.24789 -0.23446 -0.22546 -0.21052 -0.13061 -0.07317 -0.06683 -0.06615 -0.04052 -0.02460 0.00461 0.00545 0.05822 0.06441 0.08032 0.08563 0.10305 0.11457 0.12480 0.13098 0.13491 0.14864 0.15317 0.15376 0.16785 0.18463 0.18694 0.19810 0.20257 0.20431 0.22778 0.24746 0.25443 0.25896 0.27839 0.28349 0.28463 0.29454 0.30181 0.30451 0.31873 0.32082 0.33124 0.33442 0.34206 0.35071 0.35279 0.36512 0.37813 0.38283 0.38367 0.39889 0.40423 0.40685 0.41912 0.43203 0.44801 0.45602 0.46515 0.48723 0.49086 0.49747 0.50518 0.52612 0.55105 0.56403 0.57021 0.58213 0.59838 0.60702 0.61581 0.61675 0.63736 0.67041 0.68439 0.68781 0.69412 0.71778 0.73791 0.75714 0.76563 0.77448 0.77661 0.83219 0.84863 0.87081 0.88297 0.89145 0.93147 0.94032 0.97304 0.98988 1.00512 1.01098 1.01977 1.04938 1.05360 1.07709 1.13251 1.14179 1.16115 1.18744 1.30376 1.31482 1.37844 1.43680 1.64893 5.08122 5.09079 5.10184 5.14109 5.17034 5.21707 5.86503 5.89529 5.89971 7.36943 7.51551 8.79274 22.24984 22.37567 22.38179 22.49718 22.52522 22.53911 22.54234 22.61415 22.65765 22.69538 22.75022 31.44101 41.51334 191.60929 191.79101 217.69383 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 S S O N C C C C C C C C C C C H H H H H H H H -0.045794 0.287718 0.133553 -0.216419 -0.086345 -0.154510 0.309261 0.297842 -0.303541 -0.501635 -0.607259 -0.350901 -0.350889 -0.195513 -0.195515 -0.108699 0.277559 0.261276 0.266629 0.261281 0.250972 0.250975 0.259977 0.259977 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 S S O N C C C C C C C C C C C -0.045794 0.287718 0.133553 -0.216419 -0.086345 -0.154510 0.309261 0.297842 -0.025982 -0.501635 0.181926 -0.099929 -0.099913 0.064464 0.064462 -0.108699 0.00000 9.71358306e-02 6.65699278e-01 -3.38580902e-05 2.85150004e+02 -1.39472936e+01 1.62716488e+02 1.14126749e-02 -6.00891595e-03 1.08603530e+02 -60.9029 -0.0027 -0.0022 0.0005 4.8114 5.9108 13.5815 32.1864 43.8858 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 -60.8618 32.1864 43.8606 76.5430 108.5610 109.4727 138.1236 184.6607 229.4620 239.2809 259.2593 283.0265 325.8353 355.6916 395.1873 396.2764 398.1288 459.7076 461.4214 484.8464 518.6923 532.5203 605.6139 623.6154 629.7690 703.6037 709.7469 722.1920 803.7107 831.1089 831.1632 864.8302 916.8956 949.4661 960.7410 967.4757 999.7406 1073.4912 1095.4052 1106.3392 1122.3137 1127.6509 1185.7958 1222.0889 1273.2384 1279.0063 1291.0679 1322.4739 1346.3111 1387.4362 1437.2854 1467.5536 1472.4664 1476.6169 1571.7618 1594.8273 1625.8125 1644.7841 3008.5782 3089.6460 3105.5392 3129.4547 3147.2490 3147.9426 3172.1736 3175.5595 4.1593 15.2980 7.1177 9.0719 5.8122 9.9145 1.0446 10.3830 5.5720 8.0687 6.0938 6.5325 4.4550 7.0342 10.3240 2.8905 17.1146 6.0916 2.7343 4.1968 17.7299 9.8710 5.3348 6.4865 5.8792 4.7495 6.4275 4.6179 2.8728 2.0364 1.2575 1.6925 4.8416 1.8703 2.5003 1.3659 4.1375 2.7781 6.8334 1.3747 2.3783 1.3160 1.1258 2.3906 3.6123 1.7427 1.2538 5.9670 5.1894 3.6552 1.2634 1.0421 2.4000 1.0679 7.6032 6.3641 11.4838 9.7796 1.0322 1.0877 1.1022 1.1026 1.0894 1.0893 1.0961 1.0973 0.0091 0.0093 0.0081 0.0313 0.0404 0.0700 0.0117 0.2086 0.1729 0.2722 0.2413 0.3083 0.2787 0.5243 0.9500 0.2674 1.5983 0.7585 0.3430 0.5813 2.8105 1.6492 1.1528 1.4863 1.3738 1.3853 1.9077 1.4191 1.0933 0.8288 0.5118 0.7458 2.3981 0.9934 1.3597 0.7532 2.4365 1.8862 4.8310 0.9914 1.7650 0.9860 0.9327 2.1036 3.4502 1.6796 1.2313 6.1487 5.5419 4.1456 1.5377 1.3223 3.0659 1.3719 11.0668 9.5371 17.8844 15.5880 5.5047 6.1174 6.2632 6.3624 6.3577 6.3600 6.4982 6.5196 0.2990 0.0511 0.1328 0.1295 7.3790 0.1781 0.0992 0.5404 0.4914 2.5333 0.1280 2.6498 4.1827 1.1885 32.1610 0.3431 3.5304 10.4073 2.8112 26.7951 1.4826 3.5502 40.5840 0.3637 11.3191 9.1546 19.1994 2.2650 22.2379 69.0955 0.0450 11.2109 12.3001 14.7831 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