Gaussian 09 GINC-KIMIK2068 CBGUSER 000277673 EM64L-G09RevD.01 20-Mar-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 227.00049999999987 0 1 AuxInfo=1/0/N:10,12,9,8,6,13,11,7,14,2,1,3,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:20ClClO1OO1C3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s3s6;s7;s6;s6;s1s9;s10;s2s11s12;s4s5s8;s8;s8;s9;s10;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29978.inp" -scrdir="/scratch/" chk=000277673.chk nprocshared=4 mem=3GB #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 000277673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 8 8 8 9 9 10 10 11 12 12 11 13 7 14 20 14 7 9 10 8 14 15 16 11 17 12 18 13 13 19 1.7117 1.7107 1.2076 1.3798 0.9964 1.2036 1.4933 1.4016 1.4056 1.5233 1.4937 1.1171 1.12 1.3963 1.096 1.3967 1.0955 1.4026 1.3975 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 9 3 3 6 7 7 7 14 14 15 6 6 11 6 6 12 1 1 9 10 10 13 2 2 11 4 4 5 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 20 9 10 10 6 8 8 14 15 16 15 16 16 11 17 17 12 18 18 9 13 13 13 19 19 11 12 12 5 8 8 112.9929 122.1094 117.6299 120.2433 122.2815 119.65 118.062 114.2158 109.0278 108.582 111.1542 108.8609 104.5221 119.1617 121.1796 119.6583 120.438 119.4426 120.1189 119.6245 119.8818 120.4936 119.223 120.5263 120.2505 119.8111 119.7524 120.4365 120.3828 109.0861 130.5259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 9 9 10 10 7 7 10 10 7 7 9 9 3 3 3 6 6 6 7 7 15 15 16 16 6 6 17 17 6 6 18 18 1 1 9 9 10 10 19 19 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 8 3 8 3 8 11 17 11 17 12 18 12 18 14 15 16 14 15 16 4 5 4 5 4 5 1 13 1 13 13 19 13 19 2 12 2 12 2 11 2 11 -0.1797 179.0733 150.6438 -28.4265 -27.8407 153.089 -178.7761 1.4392 -0.3304 179.885 179.2294 -0.5119 0.7153 -179.026 136.5809 -98.4123 14.9021 -44.3236 80.6832 -166.0024 113.452 -67.3958 -10.4205 168.7317 -125.0228 54.1293 179.9131 -0.1686 -0.2989 179.6194 -0.5883 179.6042 179.1512 -0.6563 0.1512 -179.7899 -179.7669 0.2921 -179.8528 0.0883 -0.0448 179.8963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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 20 20 20 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= 5460 NPrTT= 27338 LenC2= 4873 LenP2D= 16282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.50D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00259 0.01220 0.01799 0.01972 0.02047 0.02073 0.02083 0.02094 0.02115 0.02120 0.02126 0.02248 0.03409 0.04146 0.05632 0.06134 0.09742 0.13498 0.15674 0.15947 0.15989 0.16116 0.19509 0.22134 0.22621 0.23762 0.24648 0.24944 0.25013 0.25118 0.25608 0.25739 0.27566 0.30043 0.30835 0.31768 0.31999 0.33162 0.34079 0.34193 0.34549 0.34592 0.41258 0.42237 0.43775 0.45269 0.45999 0.46261 0.47600 0.48385 0.49900 0.94581 1.02226 RFO step: Lambda=-5.41693475D-08. 1 2 0.00059252 0.00000037 0.00000028 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.42087 3.40922 2.38209 2.65945 1.88235 2.35399 2.83506 2.68275 2.68696 2.92304 2.87719 2.08296 2.08268 2.65966 2.06671 2.65414 2.06747 2.66959 2.67169 2.06656 1.91412 2.13893 2.06077 2.08343 2.11304 2.08606 2.08394 1.97128 1.93484 1.85403 1.90890 1.88327 1.90944 2.09254 2.11961 2.07099 2.10385 2.06883 2.11051 2.06882 2.11347 2.10090 2.09058 2.11123 2.08137 2.11691 2.07122 2.09506 2.13704 1.93632 2.20983 0.00332 -3.14041 3.07733 -0.04644 -0.05255 3.10686 -3.12851 0.02215 0.00122 -3.13130 3.13140 -0.01080 0.00114 -3.14106 1.94202 -2.19186 -0.11908 -1.21711 0.93219 3.00497 2.02116 -1.12268 -0.14247 2.99688 -2.21809 0.92125 3.13952 -0.00166 -0.01089 3.13111 -0.00305 3.13935 3.13917 -0.00162 0.00029 -3.14143 3.14146 -0.00026 -3.13910 0.00261 0.00170 -3.13978 -0.00001 -0.00003 0.00006 -0.00009 -0.00001 0.00010 -0.00003 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -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 0.00002 -0.00003 0.00007 -0.00017 -0.00002 0.00003 -0.00014 0.00004 0.00001 0.00005 -0.00022 0.00006 0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00005 0.00003 -0.00001 0.00008 -0.00006 0.00006 0.00000 0.00004 -0.00014 0.00010 0.00038 -0.00018 -0.00016 0.00005 0.00006 -0.00017 -0.00005 -0.00003 0.00008 0.00003 -0.00011 0.00008 -0.00004 0.00001 0.00004 -0.00005 0.00001 0.00004 0.00002 -0.00005 0.00003 -0.00003 0.00008 -0.00005 0.00000 0.00001 0.00002 0.00007 0.00000 0.00005 0.00000 -0.00007 0.00002 -0.00005 0.00001 0.00003 -0.00001 0.00002 -0.00035 -0.00015 -0.00054 -0.00040 -0.00019 -0.00059 -0.00092 -0.00091 -0.00099 -0.00098 -0.00086 -0.00085 0.00001 0.00000 0.00007 0.00006 -0.00001 0.00000 -0.00003 -0.00003 0.00007 -0.00003 0.00008 -0.00002 -0.00008 0.00002 -0.00008 0.00001 -0.00003 -0.00008 0.00002 -0.00009 -0.00001 0.00009 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00007 0.00004 -0.00001 -0.00003 -0.00004 0.00004 0.00000 0.00009 -0.00006 0.00001 0.00003 -0.00003 -0.00004 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00004 -0.00003 0.00000 0.00005 0.00001 -0.00006 0.00000 0.00004 -0.00004 -0.00002 0.00008 -0.00006 -0.00004 0.00002 0.00033 0.00036 0.00041 0.00044 -0.00017 -0.00006 -0.00025 -0.00014 0.00013 -0.00003 0.00020 0.00005 0.00018 0.00024 0.00016 0.00015 0.00020 0.00013 -0.00032 -0.00026 -0.00032 -0.00026 -0.00028 -0.00021 0.00000 0.00007 -0.00011 -0.00004 0.00002 0.00001 0.00019 0.00017 -0.00019 0.00023 -0.00026 0.00016 0.00020 -0.00020 0.00022 -0.00019 -0.00001 -0.00011 0.00009 -0.00026 -0.00003 0.00011 -0.00015 0.00003 0.00004 0.00006 -0.00022 0.00005 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00005 0.00000 0.00015 -0.00002 0.00005 -0.00003 0.00000 -0.00010 0.00010 0.00047 -0.00025 -0.00015 0.00008 0.00004 -0.00021 -0.00001 -0.00003 0.00004 0.00002 -0.00011 0.00009 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00002 0.00002 -0.00001 -0.00002 -0.00004 0.00016 -0.00012 -0.00004 0.00002 0.00035 0.00043 0.00041 0.00049 -0.00017 -0.00012 -0.00023 -0.00019 0.00013 0.00000 0.00019 0.00006 -0.00017 0.00009 -0.00038 -0.00025 0.00001 -0.00046 -0.00124 -0.00117 -0.00131 -0.00124 -0.00113 -0.00106 0.00001 0.00007 -0.00004 0.00002 0.00002 0.00001 0.00015 0.00014 -0.00011 0.00020 -0.00018 0.00014 0.00013 -0.00019 0.00013 -0.00018 3.42086 3.40911 2.38218 2.65918 1.88232 2.35410 2.83491 2.68278 2.68699 2.92311 2.87697 2.08301 2.08269 2.65965 2.06671 2.65409 2.06749 2.66957 2.67174 2.06656 1.91427 2.13891 2.06082 2.08340 2.11304 2.08596 2.08405 1.97175 1.93459 1.85388 1.90898 1.88330 1.90924 2.09253 2.11958 2.07103 2.10388 2.06871 2.11059 2.06882 2.11344 2.10093 2.09058 2.11126 2.08135 2.11693 2.07122 2.09504 2.13700 1.93647 2.20971 0.00327 -3.14039 3.07768 -0.04601 -0.05214 3.10736 -3.12868 0.02202 0.00099 -3.13149 3.13154 -0.01080 0.00133 -3.14100 1.94185 -2.19177 -0.11946 -1.21737 0.93220 3.00451 2.01992 -1.12385 -0.14378 2.99564 -2.21922 0.92019 3.13953 -0.00159 -0.01093 3.13114 -0.00303 3.13936 3.13932 -0.00148 0.00017 -3.14122 3.14128 -0.00011 -3.13898 0.00242 0.00183 -3.13995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000019 0.003468 0.000592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.395078e-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 1 2 3 4 4 5 6 6 6 7 8 8 8 9 9 10 10 11 12 12 11 13 7 14 20 14 7 9 10 8 14 15 16 11 17 12 18 13 13 19 1.8102 1.8041 1.2605 1.4073 0.9961 1.2457 1.5002 1.4196 1.4219 1.5468 1.5225 1.1023 1.1021 1.4074 1.0937 1.4045 1.0941 1.4127 1.4138 1.0936 -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 = 0.0|-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 14 7 7 9 3 3 6 7 7 7 14 14 15 6 6 11 6 6 12 1 1 9 10 10 13 2 2 11 4 4 5 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 20 9 10 10 6 8 8 14 15 16 15 16 16 11 17 17 12 18 18 9 13 13 13 19 19 11 12 12 5 8 8 109.6711 122.5515 118.0734 119.3718 121.0683 119.5227 119.4012 112.9459 110.8582 106.2279 109.3721 107.9031 109.403 119.8939 121.445 118.6591 120.542 118.535 120.923 118.5346 121.0927 120.3727 119.7814 120.9648 119.2537 121.2897 118.6723 120.0379 122.4433 110.9427 126.6139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 9 9 10 10 7 7 10 10 7 7 9 9 3 3 3 6 6 6 7 7 15 15 16 16 6 6 17 17 6 6 18 18 1 1 9 9 10 10 19 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 14 14 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 8 3 8 3 8 11 17 11 17 12 18 12 18 14 15 16 14 15 16 4 5 4 5 4 5 1 13 1 13 13 19 13 19 2 12 2 12 2 11 2 0.1901 -179.9324 176.318 -2.6607 -3.0111 178.0102 -179.2507 1.269 0.07 -179.4103 179.4163 -0.6186 0.0652 -179.9697 111.2697 -125.5841 -6.8228 -69.7355 53.4107 172.172 115.8039 -64.3249 -8.1629 171.7083 -127.0873 52.7839 179.8815 -0.0951 -0.6238 179.3997 -0.1747 179.8715 179.861 -0.0928 0.0164 -179.9906 179.9924 -0.0146 -179.8574 0.1494 0.0972 -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 0 227.00049999999987 AuxInfo=1/0/N:10,12,9,8,6,13,11,7,14,2,1,3,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:20ClClO1OO1C3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s3s6;s7;s6;s6;s1s9;s10;s2s11s12;s4s5s8;s8;s8;s9;s10;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.105863 0.000000 6.256239 6.685033 0.000000 4.548417 6.640574 4.536292 0.000000 5.783344 6.962268 4.047201 2.243263 0.000000 3.989000 4.501705 2.369570 3.561664 3.578345 0.000000 5.223364 5.993844 1.207649 3.416901 3.194270 1.493348 0.000000 5.488112 6.883920 2.366183 2.341521 2.452794 2.586627 1.523264 0.000000 2.691206 3.999212 3.588604 3.076554 3.833919 1.401551 2.533664 3.023401 0.000000 4.501590 3.985848 2.851253 4.829759 4.437139 1.405552 2.480423 3.812146 2.433997 0.000000 1.711730 2.698051 4.748044 4.105173 4.834579 2.412715 3.800054 4.400319 1.396303 2.789888 0.000000 4.001544 2.692993 4.230330 5.545094 5.328351 2.432130 3.776014 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74382 1.22403 0.97456 1.00944 1.09160 0.91918 1.80179 1.78721 1.79990 0.22691 0.22803 0.22743 0.91689 0.73226 0.88871 0.89649 0.59985 0.88960 0.74382 1.22403 0.97456 1.00957 1.09233 0.91768 1.78707 1.80408 1.79766 0.22809 0.22659 0.22759 0.72989 0.94771 0.86036 0.59928 0.92671 0.84448 1.13246 0.85918 0.97637 0.84464 1.31465 1.05834 1.02727 0.40989 0.26788 0.26380 1.13232 0.85943 0.95076 0.87685 1.25505 1.10512 1.10405 0.50753 0.31457 0.32380 1.13246 0.85920 0.97783 0.82229 1.02312 1.20913 1.17733 0.33391 0.34868 0.28401 1.17431 0.81388 0.75566 0.43332 0.88588 0.92053 0.82542 -0.00746 -0.30604 0.12933 1.17455 0.81380 0.79551 0.30977 0.90494 0.80144 0.79272 0.07614 0.11803 0.10435 1.17417 0.81412 0.72536 0.69207 0.91329 0.94568 0.86661 0.20330 0.17690 0.08909 1.17433 0.81391 0.75095 0.55306 0.89160 0.95055 0.79206 0.05474 0.17801 0.16996 1.17437 0.81400 0.75539 0.55465 0.88011 0.94643 0.79308 0.10756 0.16999 0.19249 1.17431 0.81387 0.74410 0.63559 0.92828 0.82677 0.86226 0.03509 -0.08649 0.20291 1.17435 0.81404 0.75306 0.51651 0.90465 0.91749 0.80777 0.08806 0.06294 0.15856 1.17434 0.81388 0.75015 0.62330 0.81528 0.95435 0.83767 -0.00012 0.00701 0.17518 1.17459 0.81394 0.80886 0.21224 0.74427 0.79370 0.93041 0.15231 0.07249 0.11051 0.49645 0.23312 0.49458 0.23008 0.50685 0.18100 0.50965 0.21353 0.51139 0.22370 0.46930 0.14685 -0.0411 1.6277 -0.3567 1.6668 -95.8279 -90.6924 -98.1306 11.8050 -0.2744 0.4830 -0.9442 4.1912 -3.2470 11.8050 -0.2744 0.4830 124.0932 -64.9940 77.7947 31.2650 -8.6708 43.7542 38.3345 7.1257 17.8512 -6.6841 -3146.0463 -959.8938 -829.3399 98.4020 -335.4312 65.6045 182.1102 -416.2519 204.2720 -675.8300 -668.9574 -294.6440 45.6177 -161.1594 61.9490 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.00049999999987 AuxInfo=1/0/N:10,12,9,8,6,13,11,7,14,2,1,3,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:20ClClO1OO1C3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s3s6;s7;s6;s6;s1s9;s10;s2s11s12;s4s5s8;s8;s8;s9;s10;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.284529 0.000000 6.462772 6.830457 0.000000 4.768914 7.130199 4.600872 0.000000 6.287380 7.844444 3.753353 2.326621 0.000000 4.103337 4.633146 2.406573 3.791548 3.928573 0.000000 5.330219 6.131910 1.260545 3.506556 3.165916 1.500248 0.000000 5.530674 7.066001 2.429652 2.414629 2.476325 2.630935 1.546808 0.000000 2.773437 4.119075 3.697495 3.284468 4.179084 1.419649 2.560876 3.027802 0.000000 4.628649 4.088159 2.825981 5.152949 5.001918 1.421876 2.506036 3.917501 2.453007 0.000000 1.810245 2.810286 4.852676 4.391442 5.376629 2.447021 3.840413 4.435186 1.407430 2.818564 0.000000 4.126756 2.775086 4.229924 5.918867 6.037249 2.454393 3.806925 5.084727 2.832040 1.404509 2.448274 0.000000 2.813179 1.804083 5.068962 5.603074 6.197617 2.829290 4.328613 5.293894 2.446867 2.438038 1.412686 1.413798 0.000000 5.464609 7.275129 3.451210 1.407318 1.245677 3.268212 2.558724 1.522544 3.326519 4.550825 4.618693 5.564806 5.593434 0.000000 5.117017 6.956879 3.183511 2.412638 3.325880 2.885149 2.195842 1.102257 2.901234 4.239858 4.245189 5.252155 5.254278 2.155565 0.000000 6.621358 8.063153 2.479577 3.174906 2.759251 3.504760 2.135431 1.102106 4.090018 4.639806 5.494398 5.915220 6.272036 2.136456 1.799097 0.000000 2.866943 4.967444 4.067753 2.398729 3.812953 2.198050 2.817087 2.677493 1.093658 3.455604 2.157171 3.925388 3.427560 2.788206 2.332561 3.766447 0.000000 5.722360 4.954279 2.472022 5.784444 5.253112 2.169082 2.675234 4.215269 3.436053 1.094059 3.912443 2.179197 3.437036 4.955643 4.696155 4.714893 4.353031 0.000000 4.982435 2.883198 4.893930 6.979980 6.940144 3.451122 4.684489 6.056991 3.925502 2.179237 3.433732 1.093577 2.169291 6.559003 6.273354 6.816921 5.018702 2.529390 0.000000 5.086512 7.505778 5.335808 0.996098 2.413548 4.504016 4.293622 3.286163 3.941689 5.786399 4.889255 6.467175 6.085304 1.979020 3.400485 3.961962 3.111498 6.424888 7.502484 0.000000 0.8706121 0.3081006 0.2428887 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 163 163 163 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5460 NPrTT= 27338 LenC2= 4824 LenP2D= 16025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.99D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1491.13263751190 -1490.65725757867 0.475379933225 -1491.18939190628 -0.532134327601 -1491.36341804445 -0.174026138178 -1491.44255323058 -0.079135186132 -1491.45049549797 -0.007942267381 -1491.45292006486 -0.002424566894 -1491.45334293598 -0.000422871115 -1491.45336659192 -0.000023655944 -1491.45336855372 -0.000001961801 -1491.45348099134 -0.000112437620 -1491.45348110106 -0.000000109724 -1491.45348105389 0.000000047178 -1491.45348132628 -0.000000272394 -1491.45348135538 -0.000000029097 -1491.45348135751 -0.000000002135 -1491.45348135761 -0.000000000103 -1491.45348135763 -0.000000000011 -1491.45348135764 -0.000000000015 -1491.45348136 19 1.487281686588e+03 -5.625610095712e+03 1.595274332576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 402653184 MDV= 301777601 LenX= 301777601 LenY= 301748936 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61683665e-02 6.40385662e-01 -1.40322567e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.012248761 0.045161935 -0.016328756 -0.042763396 -0.000903730 -0.022302019 0.008055725 -0.057979056 0.054056184 -0.006627031 0.031780271 -0.002811617 0.022657150 -0.053909079 -0.041719469 0.006431179 -0.003735066 0.004389924 -0.008162706 0.044873118 -0.043672817 0.018408630 0.006566681 0.019400152 0.004959934 0.006957915 -0.000013914 -0.001327780 -0.011669757 0.004033595 0.012220698 -0.024318829 0.012321684 0.001472790 -0.009231608 0.002937410 0.022991504 -0.002920503 0.012784785 -0.012664908 0.039523984 0.028708575 -0.001111741 -0.004507788 -0.007547979 -0.009946345 -0.001242480 -0.004205588 -0.002182824 -0.001310721 -0.000547186 0.000658544 0.001297027 0.000089708 -0.001310599 -0.000270391 -0.000893492 0.000489937 -0.004161922 0.001320819 0.057979056 0.021159978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1491.47490195334 -1491.47511303673 -0.000211083391 -1491.47510974729 0.000003289446 -1491.47511464327 -0.000004895981 -1491.47529204765 -0.000177404382 -1491.47529191545 0.000000132206 -1491.47529222405 -0.000000308609 -1491.47529235628 -0.000000132222 -1491.47529245522 -0.000000098948 -1491.47529245618 -0.000000000959 -1491.47529245636 -0.000000000176 -1491.47529245641 -0.000000000046 -1491.47529245636 0.000000000048 -1491.47529246 13 1.486291499482e+03 -5.560991907674e+03 1.563542785132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 402653184 MDV= 301777601 LenX= 301777601 LenY= 301748936 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= 14196 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 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 -100.731360 -100.728040 -18.834897 -18.790523 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22400 0.97493 1.00973 1.09386 0.92337 1.80212 1.78574 1.79937 0.22715 0.22864 0.22783 0.91780 0.70714 0.87759 0.92366 0.63275 0.90367 0.74385 1.22400 0.97491 1.00983 1.09492 0.92126 1.78408 1.80381 1.79931 0.22872 0.22692 0.22778 0.68650 0.94045 0.87732 0.59470 0.94575 0.89952 1.13256 0.85911 0.98043 0.86469 1.28375 1.08978 0.98454 0.41654 0.25510 0.32342 1.13238 0.85937 0.95499 0.88817 1.23936 1.10232 1.09908 0.49255 0.33723 0.32021 1.13256 0.85912 0.98223 0.84383 1.02214 1.16764 1.18016 0.31263 0.35638 0.33674 1.17436 0.81390 0.75561 0.45646 0.88747 0.90660 0.81331 -0.04118 -0.25659 0.14723 1.17465 0.81382 0.79314 0.35575 0.88668 0.84220 0.72318 0.06621 0.06219 0.14902 1.17419 0.81412 0.72665 0.70180 0.91538 0.93089 0.86814 0.19377 0.15692 0.11785 1.17436 0.81390 0.75241 0.57562 0.89843 0.93822 0.78185 0.04063 0.16296 0.16878 1.17440 0.81402 0.75688 0.55761 0.89166 0.93919 0.77571 0.08609 0.16924 0.19804 1.17444 0.81390 0.73932 0.68915 0.92076 0.79300 0.83682 -0.00916 -0.06387 0.20297 1.17438 0.81406 0.75418 0.53094 0.91961 0.90479 0.79245 0.07798 0.07011 0.16524 1.17448 0.81391 0.74668 0.67061 0.78024 0.93421 0.82380 -0.02031 -0.00716 0.19346 1.17470 0.81398 0.80928 0.24293 0.76183 0.77435 0.88065 0.14350 0.07549 0.11750 0.50426 0.23408 0.50095 0.21731 0.50703 0.18436 0.50746 0.20399 0.50960 0.22334 0.47051 0.14234 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O O C C C C C C C C C H H H H H H -0.003195 0.016381 -0.189930 -0.425643 -0.193419 0.342831 0.133160 -0.599715 -0.307169 -0.362850 -0.097327 -0.203763 -0.109919 0.205788 0.261665 0.281736 0.308606 0.288551 0.267059 0.387153 0.00000 -2.20136189e-01 7.04709974e-01 8.24782532e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5595 1.7912 0.2096 1.8882 -101.0262 -93.0053 -94.4867 15.5308 -1.6283 -0.0755 -4.8534 3.1674 1.6860 15.5308 -1.6283 -0.0755 106.9940 -58.5929 88.8465 30.2654 0.6432 44.4504 48.6318 1.1415 17.7710 -6.3071 -3752.5638 -1062.0425 -663.2971 131.4376 -313.8820 64.1989 206.1252 -389.8546 216.1977 -763.5179 -714.7929 -281.6861 46.5500 -171.6580 51.0741 0 -1491.4752925 5.615E-9 4.163E-5 -3.6084027,2.3548941,1.2535085,11.5467464,-1.2105718,-0.0561058 C01 [X(C9H6Cl2O3)] -0.2201362 0.70471 0.0824783 @ 0.000000282 -0.000007716 0.000001192 0.000029906 -0.000000946 0.000012500 0.000018173 -0.000055075 0.000025429 0.000036902 -0.000098593 0.000004323 0.000050830 -0.000064119 -0.000048509 0.000048954 -0.000013759 0.000017991 -0.000052224 0.000066699 -0.000010960 0.000020628 -0.000031860 -0.000108699 -0.000006304 0.000005121 -0.000005609 -0.000046354 -0.000001833 -0.000002138 0.000004813 0.000002910 -0.000001514 0.000026987 -0.000011443 0.000013495 -0.000039034 0.000015215 -0.000038112 -0.000088024 0.000177850 0.000090886 -0.000004249 -0.000000652 0.000019820 -0.000004993 0.000004849 0.000015537 0.000001354 0.000002953 0.000005033 0.000010843 0.000000589 0.000000516 -0.000003899 0.000002178 -0.000002107 -0.000004592 0.000007631 0.000010927 227.00049999999987 AuxInfo=1/0/N:10,12,9,8,6,13,11,7,14,2,1,3,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:20ClClO1OO1C3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s3s6;s7;s6;s6;s1s9;s10;s2s11s12;s4s5s8;s8;s8;s9;s10;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000277673 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H6Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.00049999999987 0 1 AuxInfo=1/0/N:10,12,9,8,6,13,11,7,14,2,1,3,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:20ClClO1OO1C3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s3s6;s7;s6;s6;s1s9;s10;s2s11s12;s4s5s8;s8;s8;s9;s10;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30668.inp" -scrdir="/scratch/" chk=000277673-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 000277673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000206 0.000051 0.086873 0.019899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.688988e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1019.6823683468 168 384 168 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.00049999999987 AuxInfo=1/0/N:10,12,9,8,6,13,11,7,14,2,1,3,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:20ClClO1OO1C3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s3s6;s7;s6;s6;s1s9;s10;s2s11s12;s4s5s8;s8;s8;s9;s10;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.284529 0.000000 6.462772 6.830457 0.000000 4.768913 7.130198 4.600872 0.000000 6.287380 7.844444 3.753353 2.326622 0.000000 4.103337 4.633147 2.406572 3.791547 3.928572 0.000000 5.330218 6.131909 1.260546 3.506556 3.165916 1.500247 0.000000 5.530674 7.066000 2.429652 2.414629 2.476326 2.630934 1.546808 0.000000 2.773437 4.119074 3.697495 3.284468 4.179084 1.419650 2.560876 3.027803 0.000000 4.628648 4.088159 2.825980 5.152948 5.001917 1.421876 2.506035 3.917500 2.453007 0.000000 1.810245 2.810286 4.852676 4.391442 5.376629 2.447021 3.840413 4.435186 1.407430 2.818564 0.000000 4.126756 2.775086 4.229923 5.918867 6.037249 2.454393 3.806924 5.084727 2.832041 1.404509 2.448274 0.000000 2.813178 1.804082 5.068962 5.603074 6.197616 2.829290 4.328612 5.293893 2.446866 2.438038 1.412685 1.413799 0.000000 5.464609 7.275129 3.451210 1.407318 1.245677 3.268212 2.558724 1.522545 3.326519 4.550825 4.618693 5.564807 5.593434 0.000000 5.117017 6.956879 3.183512 2.412638 3.325880 2.885150 2.195842 1.102257 2.901235 4.239858 4.245190 5.252155 5.254278 2.155565 0.000000 6.621358 8.063153 2.479578 3.174906 2.759251 3.504759 2.135432 1.102106 4.090018 4.639806 5.494398 5.915220 6.272036 2.136456 1.799097 0.000000 2.866943 4.967444 4.067753 2.398729 3.812952 2.198050 2.817087 2.677492 1.093658 3.455603 2.157171 3.925388 3.427559 2.788207 2.332562 3.766447 0.000000 5.722360 4.954278 2.472022 5.784444 5.253111 2.169082 2.675234 4.215268 3.436052 1.094059 3.912443 2.179197 3.437036 4.955643 4.696156 4.714894 4.353031 0.000000 4.982434 2.883197 4.893929 6.979980 6.940144 3.451122 4.684488 6.056990 3.925501 2.179237 3.433731 1.093577 2.169291 6.559003 6.273354 6.816921 5.018702 2.529390 0.000000 5.086511 7.505777 5.335808 0.996098 2.413548 4.504016 4.293622 3.286163 3.941689 5.786398 4.889255 6.467175 6.085303 1.979020 3.400485 3.961962 3.111498 6.424887 7.502483 0.000000 C9H6Cl2O3 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 0 227.00049999999987 AuxInfo=1/0/N:10,12,9,8,6,13,11,7,14,2,1,3,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:20ClClO1OO1C3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s3s6;s7;s6;s6;s1s9;s10;s2s11s12;s4s5s8;s8;s8;s9;s10;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.8706122 0.3081006 0.2428887 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= 5460 NPrTT= 27338 LenC2= 4824 LenP2D= 16025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.99D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1491.16031929088 -1490.32348792999 0.836831360884 -1490.99026762794 -0.666779697946 -1491.33111425074 -0.340846622799 -1491.43656919814 -0.105454947407 -1491.45948575387 -0.022916555721 -1491.47333833948 -0.013852585613 -1491.47495599304 -0.001617653564 -1491.47509019867 -0.000134205623 -1491.47511317382 -0.000022975158 -1491.47511477737 -0.000001603546 -1491.47525371439 -0.000138937023 -1491.47525273478 0.000000979609 -1491.47525405757 -0.000001322791 -1491.47525405777 -0.000000000196 -1491.47525412306 -0.000000065291 -1491.47525412868 -0.000000005619 -1491.47525412884 -0.000000000165 -1491.47525412891 -0.000000000069 -1491.47525412890 0.000000000016 -1491.47525413 20 1.486291764030e+03 -5.560992741228e+03 1.563543354722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289176. IVT= 105550 IEndB= 105550 NGot= 402653184 MDV= 301777329 LenX= 301777329 LenY= 301748664 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= 14196 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103189854. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.02D-14 1.59D-09 XBig12= 4.25D+02 1.34D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.02D-14 1.59D-09 XBig12= 1.10D+02 2.35D+00. 60 vectors produced by pass 2 Test12= 1.02D-14 1.59D-09 XBig12= 6.39D-01 1.70D-01. 60 vectors produced by pass 3 Test12= 1.02D-14 1.59D-09 XBig12= 1.51D-03 4.09D-03. 56 vectors produced by pass 4 Test12= 1.02D-14 1.59D-09 XBig12= 3.15D-07 5.34D-05. 13 vectors produced by pass 5 Test12= 1.02D-14 1.59D-09 XBig12= 2.42D-11 6.19D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.59D-09 XBig12= 5.78D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 312 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.555 14.346 138.517 7.308 -5.418 66.425 330.239 60.553 295.126 14.777 -24.722 116.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT784S 2018-03-20T10:15:58.000+01:00 -100.73135 -100.72803 -18.83489 -18.79053 -18.78264 -10.06520 -10.02235 -10.00492 -10.00163 -9.95535 -9.95374 -9.95096 -9.94476 -9.94449 -9.21024 -9.20693 -7.03635 -7.03312 -7.02237 -7.02142 -7.01887 -7.01822 -1.03968 -0.97966 -0.96113 -0.85621 -0.80159 -0.79247 -0.74223 -0.70928 -0.69852 -0.61156 -0.59476 -0.57804 -0.52497 -0.48340 -0.47365 -0.46848 -0.44441 -0.44149 -0.42371 -0.41802 -0.41467 -0.39739 -0.38371 -0.38282 -0.37145 -0.35745 -0.35375 -0.34718 -0.32029 -0.31016 -0.30236 -0.29903 -0.28230 -0.26081 -0.25598 -0.24530 -0.23151 -0.12567 -0.08027 -0.07357 -0.06189 -0.03797 -0.00370 0.01834 0.06856 0.08840 0.10059 0.10448 0.11394 0.13056 0.14501 0.15065 0.15639 0.17420 0.18708 0.20549 0.21590 0.21889 0.24021 0.24997 0.27473 0.27723 0.29218 0.29562 0.31738 0.32373 0.33100 0.33653 0.34483 0.35116 0.35382 0.36533 0.37388 0.38396 0.39351 0.41255 0.42858 0.43591 0.43988 0.45513 0.47598 0.48674 0.49705 0.50486 0.51946 0.55783 0.57769 0.58364 0.60209 0.62032 0.63840 0.64493 0.67813 0.69662 0.69845 0.70644 0.71821 0.74144 0.75202 0.76850 0.79255 0.81947 0.82176 0.83362 0.87513 0.88508 0.91592 0.92653 0.93938 0.95109 0.97731 0.99345 1.05076 1.07648 1.11050 1.11718 1.15741 1.20863 1.25480 1.33999 1.41453 1.57457 1.62291 1.68348 5.83373 5.83512 5.86966 5.87450 5.89823 5.93509 8.73171 8.88968 22.22266 22.38701 22.46322 22.52413 22.56621 22.59497 22.62974 22.67015 22.74879 41.42415 41.49830 41.51912 217.62836 217.80327 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 Cl Cl O O O C C C C C C C C C H H H H H H -0.003171 0.016400 -0.189924 -0.425627 -0.193384 0.343049 0.133091 -0.599833 -0.307233 -0.362687 -0.097400 -0.203734 -0.110020 0.205705 0.261717 0.281778 0.308587 0.288490 0.267048 0.387149 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O O O C C C C C C C C C -0.003171 0.016400 -0.189924 -0.038478 -0.193384 0.343049 0.133091 -0.056339 0.001354 -0.074197 -0.097400 0.063314 -0.110020 0.205705 0.00000 2.17239085e-01 5.66171414e-01 -4.29218650e-01 1.76554722e+02 1.43456712e+01 1.38517354e+02 7.30828913e+00 -5.41785672e+00 6.64254576e+01 -9.5795 -4.9720 0.0020 0.0024 0.0026 4.2634 24.4493 33.6903 63.0530 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 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