Gaussian 09 GINC-KIMIK2133 CBGUSER 000092391 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 356.84639999999985 0 1 AuxInfo=1/0/N:10,15,16,17,14,18,7,11,12,13,8,9,5,6,2,3,4,1/E:(2,3)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s3s8;s4s9;s5s10;s11;s12;s13s14;s6s15s16;s10;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26081.inp" -scrdir="/scratch/" chk=000092391.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 13 14 15 15 16 16 17 9 11 12 13 14 18 8 9 10 11 12 13 14 19 15 16 17 17 18 20 18 21 22 1.7393 1.7308 1.731 1.7303 1.7212 1.7211 1.4516 1.3949 1.3951 1.3968 1.3967 1.3949 1.395 1.0886 1.3949 1.3948 1.395 1.3949 1.3949 1.0881 1.395 1.0881 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 7 11 1 1 7 7 7 14 2 2 8 3 3 8 4 4 9 5 5 10 11 11 18 12 12 18 13 13 14 6 6 15 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 11 12 12 7 13 13 14 19 19 8 15 15 8 16 16 9 17 17 10 17 17 18 20 20 18 21 21 14 22 22 15 16 16 122.1931 117.8105 119.9964 120.1241 120.1366 119.7392 119.7777 120.2165 120.0058 120.0017 120.3184 119.6799 122.1241 117.7356 120.1401 122.1085 117.7624 120.1288 122.5629 117.441 119.9961 120.0066 120.0028 119.9906 119.9872 120.1854 119.8274 120.002 120.1708 119.8271 120.0095 120.2073 119.7833 120.0125 119.9847 120.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 1 1 7 7 7 7 19 19 2 2 8 8 3 3 8 8 4 4 9 9 5 5 10 10 11 11 20 20 12 12 21 21 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 11 12 11 12 1 13 1 13 14 19 14 19 2 15 2 15 3 16 3 16 4 17 4 17 5 17 5 17 18 20 18 20 18 21 18 21 14 22 14 22 13 22 13 22 6 16 6 16 6 15 6 15 -90.0147 90.0057 89.9978 -89.9818 0.0019 179.9937 179.9891 -0.019 179.9926 0.006 0.0048 -179.9818 0.2003 -179.9679 -179.82 0.0118 0.21 179.987 -179.7697 0.0073 -0.0002 179.9966 -179.9919 0.0048 -179.9597 0.0237 0.027 -179.9896 179.8165 -0.1626 -0.0226 179.9983 179.7709 -0.1435 -0.0156 -179.9299 -179.9794 -0.0146 0.0237 179.9885 179.9454 -0.0195 -0.038 179.9971 179.8774 0.0143 -0.1434 179.9935 -179.8584 0.0048 0.0562 179.9194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 9870 NPrTT= 46744 LenC2= 8012 LenP2D= 24331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.40D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01406 0.01895 0.01921 0.02135 0.02143 0.02147 0.02151 0.02154 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.15020 0.16000 0.16000 0.16002 0.16030 0.23499 0.23514 0.23515 0.24753 0.24996 0.25000 0.25000 0.25000 0.25000 0.25000 0.25006 0.25018 0.25053 0.28016 0.31641 0.32411 0.32501 0.32977 0.33463 0.34985 0.35030 0.35034 0.35099 0.38269 0.42379 0.42517 0.42587 0.42622 0.46226 0.46304 0.46364 0.46463 0.46466 0.46470 0.46515 0.50245 RFO step: Lambda=-7.00761967D-06. 1 2 3 0.00115440 0.00000105 0.00000000 0.00000065 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.41571 3.42967 3.42965 3.41710 3.42987 3.42698 2.83264 2.67989 2.67543 2.68078 2.68078 2.67017 2.65691 2.06574 2.66126 2.66125 2.66316 2.65813 2.65967 2.06405 2.65968 2.06404 2.06506 2.11940 2.08269 2.08109 2.12960 2.12955 2.02393 2.08252 2.10404 2.09662 2.08599 2.09052 2.10668 2.08003 2.05298 2.15016 2.08001 2.05299 2.15018 2.11334 2.06012 2.10973 2.08119 2.07359 2.12841 2.05529 2.10982 2.11807 2.05528 2.10985 2.11806 2.06453 2.09946 2.11919 2.07582 2.07584 2.13153 -1.57944 1.57858 1.56222 -1.56295 0.00030 -3.14139 -3.14136 0.00013 3.14145 -0.00013 -0.00008 3.14153 0.01826 -3.12836 -3.13882 -0.00226 -0.01824 3.12788 3.13884 0.00178 -0.00021 3.14142 3.14148 -0.00007 -3.14158 -0.00004 -0.00001 3.14154 3.13818 -0.00206 0.00155 -3.13869 -3.13774 0.00209 -0.00062 3.13922 3.14159 0.00004 -0.00004 -3.14159 -3.14154 0.00001 0.00009 -3.14154 3.14119 -0.00025 -0.00176 3.13999 3.14155 -0.00020 0.00173 -3.14002 -0.00083 0.00008 0.00009 -0.00047 0.00020 0.00013 -0.00115 -0.00016 -0.00001 -0.00033 -0.00034 -0.00050 -0.00035 -0.00011 -0.00015 -0.00015 -0.00001 -0.00024 -0.00020 -0.00013 -0.00020 -0.00013 -0.00014 0.00019 -0.00013 -0.00006 0.00003 0.00003 -0.00007 0.00000 -0.00007 0.00007 -0.00014 0.00014 -0.00001 0.00011 -0.00024 0.00013 0.00011 -0.00024 0.00013 0.00014 -0.00025 0.00010 -0.00016 -0.00011 0.00027 -0.00018 0.00014 0.00004 -0.00018 0.00013 0.00004 -0.00025 0.00021 0.00004 -0.00008 -0.00008 0.00016 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 0.00168 0.00167 0.00097 0.00176 0.00177 -0.00089 -0.00027 0.00006 -0.00032 -0.00032 -0.00055 -0.00058 -0.00026 -0.00024 -0.00023 -0.00008 -0.00036 -0.00032 -0.00036 -0.00032 -0.00036 -0.00032 -0.00010 0.00016 -0.00006 0.00042 0.00042 -0.00084 -0.00022 0.00014 0.00007 -0.00057 0.00033 0.00024 -0.00043 -0.00045 0.00088 -0.00043 -0.00045 0.00088 -0.00006 -0.00039 0.00045 -0.00054 -0.00056 0.00110 -0.00095 0.00048 0.00046 -0.00094 0.00048 0.00047 -0.00099 0.00055 0.00045 -0.00049 -0.00048 0.00097 -0.00006 0.00014 -0.00006 0.00014 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00016 -0.00019 0.00023 -0.00012 0.00041 0.00007 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00019 0.00003 0.00022 0.00005 -0.00032 -0.00017 0.00002 0.00017 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00032 -0.00012 -0.00015 0.00004 0.00021 0.00001 0.00006 -0.00014 -0.00288 -0.00064 -0.00064 -0.00195 -0.00027 -0.00052 -0.00230 0.00000 0.00007 -0.00041 -0.00041 -0.00062 -0.00025 -0.00009 -0.00006 -0.00006 0.00015 -0.00018 -0.00011 -0.00007 -0.00011 -0.00007 -0.00016 0.00090 -0.00065 -0.00025 -0.00007 -0.00006 0.00016 0.00017 -0.00042 0.00025 -0.00013 0.00049 -0.00036 0.00068 -0.00068 0.00000 0.00069 -0.00068 -0.00002 0.00061 -0.00074 0.00013 -0.00029 -0.00012 0.00041 -0.00013 0.00036 -0.00023 -0.00011 0.00035 -0.00023 -0.00042 0.00072 -0.00030 -0.00004 -0.00005 0.00010 0.00099 -0.00099 0.00103 -0.00095 -0.00011 -0.00001 -0.00015 -0.00005 0.00002 -0.00001 0.00005 0.00003 -0.00179 -0.00165 0.00007 0.00022 0.00124 0.00231 -0.00063 0.00045 0.00008 0.00010 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00052 0.00025 -0.00067 0.00011 0.00044 0.00030 -0.00062 -0.00075 0.00006 0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00001 0.00096 0.00049 0.00018 -0.00029 -0.00034 0.00013 -0.00021 0.00026 -0.00247 0.00103 0.00103 -0.00099 0.00149 0.00125 -0.00319 -0.00027 0.00012 -0.00073 -0.00073 -0.00117 -0.00083 -0.00035 -0.00030 -0.00029 0.00007 -0.00053 -0.00043 -0.00043 -0.00043 -0.00043 -0.00048 0.00080 -0.00050 -0.00031 0.00035 0.00035 -0.00068 -0.00005 -0.00027 0.00032 -0.00070 0.00082 -0.00013 0.00025 -0.00113 0.00088 0.00026 -0.00113 0.00086 0.00056 -0.00113 0.00058 -0.00084 -0.00068 0.00152 -0.00107 0.00084 0.00023 -0.00106 0.00082 0.00024 -0.00141 0.00127 0.00014 -0.00053 -0.00054 0.00107 0.00093 -0.00085 0.00097 -0.00081 -0.00008 0.00000 -0.00012 -0.00004 0.00000 -0.00001 0.00005 0.00003 -0.00177 -0.00165 -0.00009 0.00003 0.00146 0.00220 -0.00022 0.00051 0.00006 0.00008 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00033 0.00028 -0.00046 0.00016 0.00012 0.00013 -0.00060 -0.00059 0.00006 0.00000 0.00005 -0.00001 -0.00005 0.00001 -0.00004 0.00002 0.00064 0.00037 0.00002 -0.00025 -0.00013 0.00014 -0.00015 0.00012 3.41323 3.43070 3.43069 3.41611 3.43136 3.42823 2.82945 2.67963 2.67555 2.68006 2.68006 2.66901 2.65608 2.06539 2.66096 2.66096 2.66323 2.65760 2.65925 2.06362 2.65925 2.06362 2.06458 2.12021 2.08219 2.08079 2.12995 2.12990 2.02325 2.08248 2.10376 2.09694 2.08529 2.09134 2.10655 2.08027 2.05186 2.15104 2.08027 2.05186 2.15104 2.11389 2.05899 2.11030 2.08036 2.07291 2.12992 2.05422 2.11067 2.11830 2.05422 2.11067 2.11829 2.06312 2.10073 2.11933 2.07529 2.07530 2.13259 -1.57851 1.57773 1.56319 -1.56375 0.00022 -3.14139 -3.14149 0.00009 3.14145 -0.00014 -0.00003 3.14157 0.01649 -3.13001 -3.13891 -0.00223 -0.01678 3.13008 3.13862 0.00229 -0.00015 3.14150 3.14147 -0.00007 -3.14158 -0.00004 0.00001 3.14155 3.13785 -0.00178 0.00109 -3.13853 -3.13762 0.00222 -0.00122 3.13863 -3.14154 0.00004 0.00000 3.14158 -3.14159 0.00002 0.00005 -3.14153 -3.14136 0.00012 -0.00174 3.13974 3.14142 -0.00006 0.00158 -3.13990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001154 0.000188 0.005246 0.001155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.578612e-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 1 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 13 14 15 15 16 16 17 9 11 12 13 14 18 8 9 10 11 12 13 14 19 15 16 17 17 18 20 18 21 22 1.8075 1.8149 1.8149 1.8083 1.815 1.8135 1.499 1.4181 1.4158 1.4186 1.4186 1.413 1.406 1.0931 1.4083 1.4083 1.4093 1.4066 1.4074 1.0922 1.4074 1.0922 1.0928 -DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0012|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 8 8 9 7 7 11 1 1 7 7 7 14 2 2 8 3 3 8 4 4 9 5 5 10 11 11 18 12 12 18 13 13 14 6 6 15 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 11 12 12 7 13 13 14 19 19 8 15 15 8 16 16 9 17 17 10 17 17 18 20 20 18 21 21 14 22 22 15 16 16 121.4329 119.3293 119.2378 122.0171 122.014 115.9626 119.3198 120.5524 120.1277 119.5183 119.7779 120.7037 119.1767 117.6273 123.1954 119.1758 117.6277 123.196 121.0852 118.0364 120.8784 119.2436 118.8077 121.9487 117.7595 120.884 121.3564 117.7589 120.8853 121.3557 118.2891 120.2901 121.4208 118.9359 118.9367 122.1274 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 1 1 7 7 7 7 19 19 2 2 8 8 3 3 8 8 4 4 9 9 5 5 10 10 11 11 20 20 12 12 21 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 11 12 11 12 1 13 1 13 14 19 14 19 2 15 2 15 3 16 3 16 4 17 4 17 5 17 5 17 18 20 18 20 18 21 18 21 14 22 14 22 13 22 13 22 6 16 6 16 6 15 6 -90.4952 90.4458 89.5087 -89.5502 0.0171 -179.9886 -179.9868 0.0074 179.9917 -0.0073 -0.0044 179.9965 1.0464 -179.2419 -179.8411 -0.1294 -1.0453 179.2143 179.8421 0.1018 -0.0121 179.9901 179.9937 -0.0041 -179.9995 -0.0021 -0.0004 179.997 179.8045 -0.1179 0.0887 -179.8338 -179.7794 0.1198 -0.0353 179.8639 -180.0002 0.0023 -0.0023 180.0002 -179.9971 0.0004 0.0054 -179.9971 -180.0231 -0.0141 -0.1011 179.9079 179.9977 -0.0113 0.099 -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 0 356.84639999999985 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22402 0.97480 1.00924 1.09260 0.92297 1.79925 1.78684 1.80220 0.22707 0.22807 0.22726 0.88514 0.72694 0.91738 0.83347 0.60436 0.94252 0.74383 1.22402 0.97475 1.00925 1.09269 0.92611 1.79972 1.80223 1.78648 0.22695 0.22724 0.22806 0.89168 0.91794 0.72309 0.85143 0.94311 0.59706 0.74383 1.22402 0.97475 1.00926 1.09269 0.92613 1.79972 1.80223 1.78649 0.22695 0.22724 0.22806 0.89158 0.91789 0.72316 0.85139 0.94311 0.59729 0.74383 1.22402 0.97466 1.00951 1.09297 0.91995 1.79620 1.78993 1.80232 0.22736 0.22774 0.22744 0.84610 0.76715 0.91707 0.78347 0.65931 0.95291 0.74382 1.22404 0.97446 1.00974 1.09020 0.92329 1.79935 1.78708 1.80239 0.22705 0.22794 0.22746 0.88635 0.73141 0.91768 0.85456 0.60311 0.95699 0.74382 1.22404 0.97448 1.00975 1.09097 0.92221 1.78253 1.80238 1.80382 0.22827 0.22746 0.22668 0.67406 0.91767 0.94328 0.50463 0.95561 0.94417 1.17425 0.81376 0.75156 0.36088 0.91829 0.92025 0.80743 -0.15925 -0.28685 0.22712 1.17421 0.81375 0.74897 0.33640 0.92052 0.83000 0.90539 -0.13317 0.21647 -0.36681 1.17431 0.81376 0.73487 0.72183 0.91005 0.83441 0.86446 0.01186 0.03715 0.24563 1.17433 0.81392 0.75121 0.52203 0.91313 0.94198 0.78476 0.03709 0.18338 0.21098 1.17434 0.81378 0.74216 0.70036 0.92625 0.83893 0.83650 0.07017 0.25558 -0.03451 1.17434 0.81378 0.74214 0.70040 0.92629 0.83894 0.83639 0.06997 0.25564 -0.03449 1.17432 0.81387 0.74392 0.62598 0.90075 0.85749 0.84993 -0.09424 -0.02548 0.24274 1.17435 0.81397 0.75197 0.60597 0.93379 0.83636 0.83672 -0.00013 -0.05935 0.24956 1.17431 0.81400 0.74888 0.50069 0.90914 0.79449 0.94081 0.00299 0.20953 0.11273 1.17431 0.81400 0.74887 0.50071 0.90916 0.79450 0.94077 0.00298 0.20950 0.11258 1.17432 0.81399 0.74976 0.52424 0.95690 0.89270 0.79132 0.16954 -0.07183 0.20787 1.17435 0.81399 0.75136 0.62665 0.80619 0.83268 0.96515 -0.07371 0.24891 0.01591 0.51276 0.20830 0.51038 0.20841 0.51036 0.20848 0.50995 0.20825 0.7299 0.9771 0.0058 1.2196 -139.9706 -146.9466 -142.7100 0.0584 0.0011 -0.0245 3.2385 -3.7376 0.4991 0.0584 0.0011 -0.0245 -6.4451 32.7559 0.1797 15.3537 8.3072 0.0614 21.6716 9.6485 0.0756 -0.0311 -6563.3790 -1925.2038 -1448.0441 -14.8755 -0.1223 -12.9982 0.3540 -0.0611 -0.4859 -1475.5590 -1311.4749 -584.7552 -0.4447 -0.0334 -3.3849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.84639999999985 AuxInfo=1/0/N:10,15,16,17,14,18,7,11,12,13,8,9,5,6,2,3,4,1/E:(2,3)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s3s8;s4s9;s5s10;s11;s12;s13s14;s6s15s16;s10;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.130525 0.000000 4.129488 5.586261 0.000000 3.265435 5.943278 5.941661 0.000000 6.423719 5.899503 5.900140 5.532074 0.000000 6.647767 5.533553 5.533568 9.675929 9.545095 0.000000 2.790814 3.114041 3.113942 4.129818 4.107243 6.153461 0.000000 3.099224 2.795821 2.795802 5.353354 5.296500 4.654570 1.498969 0.000000 1.807514 3.705834 3.704940 2.811537 4.616214 7.007872 1.418139 2.544638 0.000000 4.107609 3.691012 3.691563 4.626907 2.786450 6.947551 1.415776 2.516021 2.444763 0.000000 3.703147 1.814901 4.090494 6.138183 6.061867 4.083587 2.552281 1.418609 3.446741 3.408120 0.000000 3.702650 4.090510 1.814893 6.137515 6.062150 4.083591 2.552243 1.418610 3.446336 3.408394 2.405608 0.000000 2.803605 4.651105 4.650066 1.808252 4.088257 8.396384 2.453411 3.836439 1.412995 2.818908 4.716770 4.716338 0.000000 4.608713 4.629722 4.629898 4.073820 1.815007 8.337186 2.437762 3.805736 2.801206 1.405976 4.678008 4.678099 2.417357 0.000000 4.667864 2.765417 4.626985 7.412302 7.310395 2.781980 3.860793 2.486617 4.732060 4.681931 1.408277 2.812355 6.061100 6.012297 0.000000 4.667799 4.627006 2.765413 7.411939 7.310413 2.781995 3.860768 2.486624 4.731902 4.681984 2.812368 1.408275 6.060863 6.012250 2.463466 0.000000 4.121257 5.064898 5.064321 2.766129 2.780882 9.000937 2.848120 4.346951 2.454911 2.459344 5.238966 5.238738 1.409285 1.406624 6.622342 6.622150 0.000000 5.056340 4.072277 4.072270 7.947439 7.835006 1.813480 4.339990 2.841090 5.229493 5.174531 2.410491 2.410484 6.604146 6.551116 1.407438 1.407443 7.187590 0.000000 4.967140 3.849544 3.850759 5.719974 2.922595 6.632550 2.176379 2.716607 3.436479 1.093143 3.435256 3.435862 3.912042 2.177439 4.527259 4.527458 3.447812 4.957118 0.000000 5.399189 2.889428 5.719226 8.114146 8.008326 2.927294 4.732547 3.471568 5.540412 5.490955 2.180677 3.904588 6.824232 6.774968 1.092247 3.454824 7.377661 2.184893 5.301819 0.000000 5.399113 5.719246 2.889453 8.113579 8.008352 2.927305 4.732519 3.471581 5.540188 5.491036 3.904599 2.180688 6.823874 6.774896 3.454817 1.092245 7.377365 2.184887 5.302111 4.360840 0.000000 4.979315 6.006835 6.006151 2.885141 2.925827 10.093634 3.940896 5.439733 3.444173 3.452238 6.307558 6.307290 2.175727 2.185278 7.698722 7.698488 1.092783 8.280321 4.354066 8.427807 8.427439 0.000000 0.3399657 0.1415655 0.1328614 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= 216 216 216 217 217 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 9870 NPrTT= 46744 LenC2= 7916 LenP2D= 23964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.52D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 217 217 217 217 217 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3218.55433602413 -3218.59062164606 -0.036285621929 -3218.81665657620 -0.226034930147 -3218.79168078598 0.024975790226 -3218.85391912231 -0.062238336332 -3218.87451089639 -0.020591774079 -3218.87503851070 -0.000527614308 -3218.87510199691 -0.000063486211 -3218.87511353136 -0.000011534448 -3218.87542001976 -0.000306488400 -3218.87542038855 -0.000000368795 -3218.87541997857 0.000000409978 -3218.87542066183 -0.000000683259 -3218.87542067347 -0.000000011642 -3218.87542067397 -0.000000000498 -3218.87542067412 -0.000000000149 -3218.87542067410 0.000000000018 -3218.87542067409 0.000000000015 -3218.87542067 18 3.210264198539e+03 -1.171258187739e+04 3.239511076366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907455. IVT= 188986 IEndB= 188986 NGot= 4160749568 MDV= 3769498022 LenX= 3769498022 LenY= 3769441885 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.87150237e-01 3.84428437e-01 2.29019367e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.015613709 -0.028387519 -0.000148202 -0.019534780 -0.000276483 0.030406567 -0.019444040 -0.000003024 -0.030325995 -0.018952566 -0.030946759 -0.000154197 -0.020154210 0.037837196 0.000181552 0.041858246 -0.000317816 0.000013560 -0.011415308 0.007161257 0.000031512 -0.005787537 -0.003632713 0.000050630 -0.007635293 0.006270421 0.000035264 -0.001329098 0.012025558 0.000058157 0.024935486 0.000171274 -0.021863258 0.024837681 0.000282371 0.021817244 0.004421948 0.020402961 0.000126735 0.014570955 -0.027400566 -0.000111410 0.010259487 0.000063164 0.013206769 0.010318795 0.000194133 -0.013288067 -0.011416396 0.005395375 -0.000013207 -0.033595288 0.000188531 -0.000071544 0.003125927 0.002216411 0.000010403 0.001634846 -0.000046745 0.003738330 0.001637904 -0.000019836 -0.003700403 -0.003950468 -0.001177188 -0.000000441 0.041858246 0.014842765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3218.89870342810 -3218.89877450844 -0.000071080337 -3218.89875919360 0.000015314838 -3218.89879344134 -0.000034247741 -3218.89879480357 -0.000001362223 -3218.89879489465 -0.000000091086 -3218.89879490438 -0.000000009732 -3218.89879490482 -0.000000000435 -3218.89879490499 -0.000000000167 -3218.89879490504 -0.000000000055 -3218.89879491 10 3.208864952606e+03 -1.161444640490e+04 3.191250167795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907455. IVT= 188986 IEndB= 188986 NGot= 4160749568 MDV= 3769498022 LenX= 3769498022 LenY= 3769441885 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V -100.730923 -100.730923 -100.730242 -100.728634 -100.728197 -100.725105 -10.006590 -10.006580 -10.004492 -10.003176 -10.001657 -9.996774 -9.973921 -9.972085 -9.955955 -9.955941 -9.955137 -9.950897 -9.209834 -9.209821 -9.209190 -9.207441 -9.207062 -9.204076 -7.035864 -7.035863 -7.035221 -7.033667 -7.033336 -7.030073 -7.021865 -7.021863 -7.021206 -7.021204 -7.021131 -7.020660 -7.019423 -7.018975 -7.018663 -7.018302 -7.015996 -7.015599 -0.869943 -0.856360 -0.821178 -0.820025 -0.818960 -0.799821 -0.773234 -0.764697 -0.732277 -0.702687 -0.692358 -0.679672 -0.607294 -0.581943 -0.570967 -0.560706 -0.503253 -0.482896 -0.481561 -0.478913 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0.769888 0.819474 0.850727 0.851777 0.857728 0.875796 0.905928 0.910869 0.918343 0.928085 0.961331 0.990961 1.015908 1.023375 1.029123 1.114329 1.121933 1.155329 1.178886 1.186484 1.220528 1.248337 1.249870 1.357319 1.385869 5.843130 5.843711 5.849881 5.855449 5.860425 5.871796 5.876708 5.877369 5.878073 5.879297 5.881805 5.887000 5.889608 5.893869 5.900221 5.912875 5.917293 5.960092 8.716545 8.726715 8.817385 8.845040 8.846342 8.911563 22.185537 22.378420 22.475394 22.500475 22.530636 22.578106 22.631500 22.632197 22.636647 22.646338 22.744561 22.754905 217.607503 217.622695 217.723635 217.756551 217.760696 217.826568 137.016831 137.016840 137.016868 137.016835 137.016854 137.016866 15.954747 15.955992 15.956478 15.955636 15.954962 15.956205 15.953510 15.954071 15.953019 15.954349 15.953800 15.953570 21.398316 21.398279 21.398174 21.398473 21.398315 21.398154 20.478891 20.478902 20.478807 20.478805 20.478646 20.478826 20.497668 20.497708 20.498053 20.498061 20.497774 20.497936 20.497916 20.497924 20.498373 20.498323 20.497765 20.497843 1.759715 1.879223 2.423149 2.469996 2.538120 2.729068 2.597673 2.688338 2.200187 2.111211 2.029695 2.351008 1.768447 1.859420 1.879556 1.827105 1.546090 1.361673 1.509938 1.382865 2.143487 1.899557 1.664571 1.752747 2.070388 1.163020 1.173117 1.867379 1.788761 1.944767 1.836698 1.646103 1.801108 1.755862 1.945947 2.303900 2.384163 2.401690 2.291888 2.410927 2.300530 2.334088 2.513238 1.717974 1.799893 1.852462 1.960369 1.561679 1.719377 1.611795 2.729697 1.711286 2.756178 2.862908 2.803924 2.766373 2.841211 1.928158 1.896994 1.398316 1.441603 1.446211 1.537086 1.509653 1.017123 1.158283 1.077812 1.863307 1.549751 1.469291 1.359652 1.238264 1.418552 1.303905 1.272089 1.637573 1.516089 1.535626 1.476700 1.529169 2.395009 2.352076 2.375123 2.022266 1.503384 2.124505 1.570956 2.456351 2.422248 1.901664 1.843804 2.472538 1.860653 1.729239 1.834654 2.138291 1.565143 1.921769 1.980795 2.535522 2.671132 2.081891 2.437827 2.688230 2.200620 3.316012 2.299943 3.259779 2.186640 2.600662 3.170145 3.194193 3.059088 2.931636 3.013545 3.197398 3.192115 3.226078 3.256460 2.934780 3.083339 2.970680 2.978666 3.060762 2.778950 3.027883 2.815160 2.733444 2.698230 2.792251 3.091577 2.978644 3.029570 2.989760 3.052773 3.067726 2.965801 3.166769 3.016639 3.239071 3.205502 3.077326 3.769548 3.790038 3.417699 3.340994 3.269590 3.687942 3.166688 3.027655 3.275406 3.315704 16.522531 16.518027 16.518851 16.517393 16.514770 16.555987 16.535538 16.566295 16.522256 16.514506 16.574641 16.545153 16.561636 16.569353 16.566478 16.507946 16.527878 16.512677 34.823614 34.830366 34.877988 34.898556 34.905639 34.919423 57.407565 57.402767 57.405765 57.405022 57.407722 57.409579 57.396265 57.400136 57.399819 57.391342 57.381671 57.390270 561.836579 561.854689 561.961199 562.002739 562.006864 562.076043 3.208864952606D+03 PT1021.800S 2017-06-20T01:47:53.000+02:00 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 Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H 0.052046 0.034345 0.034217 0.038061 0.013073 0.024160 0.472556 0.554254 -0.348336 -0.332812 -0.323552 -0.323397 -0.089281 -0.143204 -0.207564 -0.207387 -0.208798 -0.161480 0.278941 0.281209 0.281158 0.281791 0.00000 -100.72510 -10.00659 -10.00658 -10.00449 -10.00318 -10.00166 -9.99677 -9.97392 -9.97208 -9.95595 -9.95594 -9.95514 -9.95090 -9.20983 -9.20982 -9.20919 -9.20744 -9.20706 -9.20408 -7.03586 -7.03586 -7.03522 -7.03367 -7.03334 -7.03007 -7.02186 -7.02186 -7.02121 -7.02120 -7.02113 -7.02066 -7.01942 -7.01898 -7.01866 -7.01830 -7.01600 -7.01560 -0.86994 -0.85636 -0.82118 -0.82003 -0.81896 -0.79982 -0.77323 -0.76470 -0.73228 -0.70269 -0.69236 -0.67967 -0.60729 -0.58194 -0.57097 -0.56071 -0.50325 -0.48290 -0.48156 -0.47891 -0.44466 -0.43379 -0.42244 -0.42156 -0.41633 -0.39930 -0.39768 -0.38729 -0.37081 -0.36825 -0.36308 -0.34550 -0.33764 -0.33744 -0.31833 -0.30207 -0.29858 -0.29783 -0.29168 -0.28953 -0.28667 -0.28480 -0.28079 -0.25447 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218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73092 -100.73092 -100.73024 -100.72863 -100.72820 -100.72510 -10.00659 -10.00658 -10.00449 -10.00318 -10.00166 -9.99677 -9.97392 -9.97208 -9.95595 -9.95594 -9.95514 -9.95090 -9.20983 -9.20982 -9.20919 -9.20744 -9.20706 -9.20408 -7.03586 -7.03586 -7.03522 -7.03367 -7.03334 -7.03007 -7.02186 -7.02186 -7.02121 -7.02120 -7.02113 -7.02066 -7.01942 -7.01898 -7.01866 -7.01830 -7.01600 -7.01560 -0.86994 -0.85636 -0.82118 -0.82003 -0.81896 -0.79982 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0.00835 -0.03702 -0.00006 -0.00004 0.01292 -0.08345 0.00275 0.00005 0.05846 -0.00005 -0.11890 -0.12414 -0.34213 0.15695 -0.12574 0.00008 0.00699 0.10063 -0.08147 0.12156 -0.05443 -0.03529 -0.00001 0.18176 -0.00005 -0.03057 0.00401 -0.06462 0.04682 -0.08240 -0.05813 0.05309 -0.02422 0.00002 0.00052 0.01629 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97507 1.00942 1.09535 0.92358 1.79873 1.78600 1.80239 0.22731 0.22848 0.22743 0.87591 0.71178 0.91755 0.84451 0.62944 0.95362 0.74385 1.22400 0.97496 1.00970 1.09326 0.93134 1.79875 1.80235 1.78610 0.22733 0.22751 0.22851 0.87551 0.91612 0.71264 0.86209 0.95941 0.63485 0.74385 1.22400 0.97496 1.00970 1.09326 0.93135 1.79875 1.80235 1.78610 0.22733 0.22751 0.22851 0.87547 0.91611 0.71268 0.86203 0.95940 0.63491 0.74385 1.22400 0.97493 1.00979 1.09475 0.92330 1.79638 1.78828 1.80251 0.22762 0.22825 0.22765 0.84477 0.74130 0.91684 0.81404 0.67128 0.96597 0.74384 1.22401 0.97476 1.01010 1.09138 0.92852 1.79872 1.78608 1.80257 0.22745 0.22850 0.22774 0.87391 0.71235 0.91657 0.87302 0.63797 0.97359 0.74384 1.22400 0.97478 1.01011 1.09230 0.92690 1.78119 1.80251 1.80360 0.22888 0.22772 0.22700 0.65027 0.91604 0.93677 0.54045 0.97126 0.96151 1.17433 0.81385 0.74988 0.40984 0.89226 0.90680 0.80287 -0.15048 -0.28159 0.23475 1.17430 0.81383 0.74725 0.39849 0.90220 0.82139 0.88956 -0.12993 0.22893 -0.33023 1.17443 0.81380 0.73391 0.75180 0.89240 0.80799 0.84954 -0.01393 0.03575 0.24403 1.17436 0.81396 0.75250 0.54083 0.90667 0.93697 0.77794 0.03547 0.18511 0.21284 1.17449 0.81379 0.74271 0.73394 0.90650 0.82562 0.80086 0.03416 0.25428 -0.02856 1.17449 0.81379 0.74271 0.73393 0.90648 0.82563 0.80088 0.03413 0.25436 -0.02867 1.17444 0.81392 0.74220 0.65813 0.88123 0.82767 0.83936 -0.11196 -0.02336 0.24443 1.17448 0.81399 0.74968 0.63753 0.91330 0.80054 0.82848 -0.03376 -0.05159 0.24829 1.17434 0.81404 0.75070 0.51501 0.89878 0.79162 0.94007 0.02163 0.21206 0.10641 1.17434 0.81404 0.75070 0.51502 0.89877 0.79162 0.94008 0.02160 0.21202 0.10650 1.17435 0.81403 0.75176 0.53964 0.95862 0.88144 0.78453 0.16838 -0.05570 0.21030 1.17449 0.81399 0.75011 0.66311 0.76449 0.82092 0.95118 -0.05140 0.24807 -0.04141 0.50872 0.21184 0.50550 0.20596 0.50550 0.20595 0.50561 0.20675 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 Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H 0.025589 -0.008277 -0.008273 0.004489 -0.031067 -0.019166 0.447493 0.484213 -0.289741 -0.336663 -0.257795 -0.257745 -0.046053 -0.080931 -0.224664 -0.224677 -0.227354 -0.093549 0.279439 0.288546 0.288547 0.287639 0.00000 3.42932407e-01 3.99690818e-01 2.14513705e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8716 1.0159 0.0055 1.3386 -140.9419 -148.5478 -144.0785 0.2828 0.0023 -0.0257 3.5808 -4.0251 0.4442 0.2828 0.0023 -0.0257 -11.9475 33.0757 0.1810 18.3736 7.3065 0.0443 24.0789 10.0311 0.0790 -0.0320 -6964.6665 -2022.0281 -1504.6962 3.4239 0.0301 5.6265 -1.2753 -0.0184 -2.0901 -1568.9479 -1375.0919 -612.5074 -1.1568 0.0096 1.2923 0 -3218.8987949 7.848E-9 3.174E-4 2.6622554,-2.9925304,0.330275,0.2102178,0.0016988,-0.0191009 C01 [X(C12H4Cl6)] 0.3429324 0.3996908 0.0021451 @ -0.000410029 0.000726075 0.000002242 0.000047918 0.000012008 0.000122548 0.000047830 0.000008970 -0.000123470 0.000162483 0.000451085 0.000003397 -0.000083001 0.000184158 -0.000000092 0.000132582 -0.000007223 -0.000000827 0.001042945 -0.000463972 0.000000044 -0.000870112 0.000257031 0.000001891 -0.000105845 -0.000438551 0.000000953 -0.000106073 0.000318947 -0.000001464 -0.000026599 -0.000038229 -0.000686902 -0.000029546 0.000006199 0.000683120 0.000599301 -0.000386080 -0.000002821 0.000504995 -0.000740274 -0.000004990 0.000117470 0.000010845 0.000295006 0.000118995 -0.000033172 -0.000289001 -0.000486092 0.000103348 0.000003361 -0.000638689 0.000011304 -0.000000395 -0.000116833 -0.000050985 -0.000000775 -0.000023933 -0.000004701 -0.000132466 -0.000024970 -0.000004975 0.000130395 0.000147201 0.000078194 0.000000245 356.84639999999985 AuxInfo=1/0/N:10,15,16,17,14,18,7,11,12,13,8,9,5,6,2,3,4,1/E:(2,3)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s3s8;s4s9;s5s10;s11;s12;s13s14;s6s15s16;s10;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000092391 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H4Cl6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 356.84639999999985 0 1 AuxInfo=1/0/N:10,15,16,17,14,18,7,11,12,13,8,9,5,6,2,3,4,1/E:(2,3)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s3s8;s4s9;s5s10;s11;s12;s13s14;s6s15s16;s10;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2513.inp" -scrdir="/scratch/" chk=000092391-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001043 0.000318 0.005717 0.001745 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.115199e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1995.4325275411 236 520 236 89 89 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 22 22 22 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 0 356.84639999999985 AuxInfo=1/0/N:10,15,16,17,14,18,7,11,12,13,8,9,5,6,2,3,4,1/E:(2,3)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s3s8;s4s9;s5s10;s11;s12;s13s14;s6s15s16;s10;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.130525 0.000000 4.129488 5.586261 0.000000 3.265435 5.943278 5.941661 0.000000 6.423719 5.899503 5.900140 5.532073 0.000000 6.647768 5.533553 5.533569 9.675929 9.545096 0.000000 2.790814 3.114041 3.113942 4.129818 4.107243 6.153462 0.000000 3.099224 2.795820 2.795802 5.353354 5.296499 4.654571 1.498969 0.000000 1.807513 3.705835 3.704939 2.811536 4.616214 7.007872 1.418139 2.544638 0.000000 4.107609 3.691012 3.691562 4.626906 2.786451 6.947551 1.415775 2.516020 2.444763 0.000000 3.703147 1.814901 4.090494 6.138183 6.061867 4.083587 2.552281 1.418609 3.446742 3.408120 0.000000 3.702650 4.090509 1.814893 6.137515 6.062150 4.083591 2.552243 1.418610 3.446336 3.408394 2.405608 0.000000 2.803604 4.651105 4.650066 1.808252 4.088257 8.396384 2.453411 3.836438 1.412995 2.818908 4.716770 4.716338 0.000000 4.608713 4.629722 4.629898 4.073820 1.815007 8.337186 2.437761 3.805736 2.801206 1.405976 4.678008 4.678098 2.417357 0.000000 4.667864 2.765417 4.626985 7.412302 7.310395 2.781980 3.860793 2.486617 4.732060 4.681930 1.408277 2.812355 6.061100 6.012297 0.000000 4.667800 4.627006 2.765413 7.411939 7.310413 2.781996 3.860769 2.486624 4.731902 4.681984 2.812368 1.408275 6.060864 6.012250 2.463467 0.000000 4.121257 5.064899 5.064321 2.766129 2.780882 9.000938 2.848120 4.346951 2.454911 2.459345 5.238966 5.238738 1.409285 1.406624 6.622342 6.622150 0.000000 5.056340 4.072277 4.072270 7.947440 7.835006 1.813480 4.339991 2.841091 5.229494 5.174531 2.410491 2.410485 6.604147 6.551116 1.407439 1.407443 7.187591 0.000000 4.967140 3.849544 3.850759 5.719974 2.922595 6.632550 2.176379 2.716607 3.436479 1.093143 3.435256 3.435861 3.912042 2.177439 4.527259 4.527458 3.447812 4.957118 0.000000 5.399188 2.889427 5.719225 8.114146 8.008326 2.927294 4.732547 3.471568 5.540412 5.490954 2.180677 3.904587 6.824231 6.774968 1.092247 3.454824 7.377661 2.184893 5.301818 0.000000 5.399114 5.719245 2.889454 8.113579 8.008352 2.927304 4.732519 3.471581 5.540188 5.491036 3.904599 2.180688 6.823875 6.774896 3.454817 1.092245 7.377365 2.184887 5.302111 4.360839 0.000000 4.979314 6.006835 6.006151 2.885140 2.925827 10.093635 3.940896 5.439733 3.444172 3.452239 6.307558 6.307290 2.175727 2.185279 7.698722 7.698488 1.092783 8.280321 4.354066 8.427807 8.427439 0.000000 C12H4Cl6 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 0 356.84639999999985 AuxInfo=1/0/N:10,15,16,17,14,18,7,11,12,13,8,9,5,6,2,3,4,1/E:(2,3)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s3s8;s4s9;s5s10;s11;s12;s13s14;s6s15s16;s10;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3399657 0.1415655 0.1328614 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= 9870 NPrTT= 46744 LenC2= 7916 LenP2D= 23964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.52D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 217 217 217 217 217 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3218.63318010287 -3218.65750246635 -0.024322363482 -3218.83762112667 -0.180118660321 -3218.82188526932 0.015735857356 -3218.87075444837 -0.048869179052 -3218.89788836997 -0.027133921603 -3218.89841976060 -0.000531390627 -3218.89849313586 -0.000073375257 -3218.89851286992 -0.000019734062 -3218.89879438613 -0.000281516212 -3218.89879455266 -0.000000166535 -3218.89879429431 0.000000258354 -3218.89879494654 -0.000000652227 -3218.89879496223 -0.000000015694 -3218.89879496280 -0.000000000567 -3218.89879496306 -0.000000000258 -3218.89879496301 0.000000000045 -3218.89879496306 -0.000000000054 -3218.89879496 18 3.208864956006e+03 -1.161444648599e+04 3.191250207478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907359. IVT= 188890 IEndB= 188890 NGot= 939524096 MDV= 548272646 LenX= 548272646 LenY= 548216509 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= 27966 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397725541. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.90D-14 1.45D-09 XBig12= 4.64D+02 9.88D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.90D-14 1.45D-09 XBig12= 6.57D+01 1.19D+00. 66 vectors produced by pass 2 Test12= 1.90D-14 1.45D-09 XBig12= 6.64D-01 1.54D-01. 66 vectors produced by pass 3 Test12= 1.90D-14 1.45D-09 XBig12= 1.54D-03 4.36D-03. 66 vectors produced by pass 4 Test12= 1.90D-14 1.45D-09 XBig12= 8.45D-07 1.48D-04. 27 vectors produced by pass 5 Test12= 1.90D-14 1.45D-09 XBig12= 2.38D-10 2.68D-06. 3 vectors produced by pass 6 Test12= 1.90D-14 1.45D-09 XBig12= 1.19D-13 3.62D-08. 3 vectors produced by pass 7 Test12= 1.90D-14 1.45D-09 XBig12= 3.15D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 363 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.277 8.311 163.343 0.014 -0.005 144.419 438.500 17.822 312.334 0.034 -0.023 278.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1598.500S 2017-06-20T01:56:24.000+02:00 -100.73092 -100.73092 -100.73024 -100.72863 -100.72820 -100.72510 -10.00659 -10.00658 -10.00449 -10.00318 -10.00166 -9.99677 -9.97392 -9.97208 -9.95595 -9.95594 -9.95514 -9.95090 -9.20983 -9.20982 -9.20919 -9.20744 -9.20706 -9.20408 -7.03586 -7.03586 -7.03522 -7.03367 -7.03334 -7.03007 -7.02186 -7.02186 -7.02121 -7.02120 -7.02113 -7.02066 -7.01942 -7.01898 -7.01866 -7.01830 -7.01600 -7.01560 -0.86994 -0.85636 -0.82118 -0.82003 -0.81896 -0.79982 -0.77323 -0.76470 -0.73228 -0.70269 -0.69236 -0.67967 -0.60729 -0.58194 -0.57097 -0.56071 -0.50325 -0.48290 -0.48156 -0.47891 -0.44466 -0.43379 -0.42244 -0.42156 -0.41633 -0.39930 -0.39768 -0.38729 -0.37081 -0.36825 -0.36308 -0.34550 -0.33764 -0.33744 -0.31833 -0.30207 -0.29858 -0.29783 -0.29168 -0.28953 -0.28667 -0.28480 -0.28079 -0.25447 -0.25026 -0.24934 -0.23706 -0.08524 -0.08448 -0.08246 -0.07668 -0.07393 -0.06361 -0.03216 -0.01653 -0.01513 0.00400 0.05181 0.05298 0.10137 0.11094 0.12605 0.13262 0.14005 0.14413 0.16081 0.17145 0.18549 0.22002 0.22720 0.24263 0.24463 0.25179 0.25392 0.27616 0.28086 0.29460 0.29977 0.31568 0.31598 0.31993 0.32385 0.32717 0.34062 0.34153 0.35375 0.35617 0.36878 0.37305 0.37341 0.38192 0.38887 0.39607 0.40066 0.40933 0.41641 0.44056 0.45843 0.46441 0.47542 0.48495 0.49076 0.49505 0.51745 0.52605 0.53359 0.54438 0.56473 0.57848 0.59158 0.61445 0.62351 0.62764 0.63322 0.65139 0.66187 0.66481 0.67706 0.68619 0.70207 0.71821 0.72282 0.72667 0.72836 0.74433 0.75017 0.75992 0.76989 0.81947 0.85073 0.85178 0.85773 0.87580 0.90593 0.91087 0.91834 0.92808 0.96133 0.99096 1.01591 1.02337 1.02912 1.11433 1.12193 1.15533 1.17889 1.18648 1.22053 1.24834 1.24987 1.35732 1.38587 5.84313 5.84371 5.84988 5.85545 5.86043 5.87180 5.87671 5.87737 5.87807 5.87930 5.88180 5.88700 5.88961 5.89387 5.90022 5.91288 5.91729 5.96009 8.71654 8.72672 8.81739 8.84504 8.84634 8.91156 22.18554 22.37842 22.47539 22.50047 22.53064 22.57811 22.63150 22.63220 22.63665 22.64634 22.74456 22.75491 217.60750 217.62270 217.72364 217.75655 217.76070 217.82657 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 Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H 0.025588 -0.008277 -0.008273 0.004489 -0.031067 -0.019166 0.447494 0.484217 -0.289739 -0.336667 -0.257789 -0.257755 -0.046051 -0.080932 -0.224663 -0.224678 -0.227354 -0.093549 0.279439 0.288546 0.288548 0.287639 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 17 18 Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.025588 -0.008277 -0.008273 0.004489 -0.031067 -0.019166 0.447494 0.484217 -0.289739 -0.057228 -0.257789 -0.257755 -0.046051 -0.080932 0.063883 0.063870 0.060285 -0.093549 0.00000 -3.43493884e-01 3.99207732e-01 4.69254928e-04 2.54277259e+02 8.31097466e+00 1.63343098e+02 1.35173492e-02 -4.52048920e-03 1.44418720e+02 -0.0013 -0.0012 0.0028 4.2048 4.5496 7.9166 14.5750 32.4736 41.5143 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 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 14.5359 32.4712 41.5117 76.0523 88.8831 132.2048 147.9296 155.0124 175.2303 184.8078 193.8583 197.3170 222.7996 246.1595 312.6882 317.3106 331.9318 347.8548 390.1592 411.0091 453.4565 464.0501 500.5141 516.6375 541.0148 542.9940 580.5468 593.5743 725.3626 726.2311 734.2364 755.7106 779.3917 818.9369 858.4279 866.1220 870.3334 884.8799 994.1446 1042.4215 1100.2222 1110.9889 1120.6278 1178.3497 1183.9246 1265.6625 1337.8311 1350.4007 1366.3461 1372.7620 1400.0583 1453.6742 1547.4503 1553.3147 1577.9529 1590.9902 3174.2470 3182.5142 3186.4774 3188.0926 21.4324 25.9535 19.8538 28.1642 24.5755 29.2126 10.8576 10.0536 20.9018 25.5710 4.7397 26.3419 5.0652 17.5560 23.3858 8.7080 9.6421 32.8871 12.5412 8.1959 6.2706 8.1677 8.5090 5.0762 5.0354 8.1283 3.9766 5.2427 9.8855 4.9918 6.9456 10.7778 10.7757 8.4137 1.4611 1.3732 1.4371 1.4257 7.9763 4.7305 1.9992 1.8858 5.2706 1.5666 1.8842 2.2737 4.8696 11.3393 4.6774 3.2772 3.0583 4.6988 9.7457 7.5295 8.5505 9.0664 1.0935 1.0937 1.0933 1.0942 0.0027 0.0161 0.0202 0.0960 0.1144 0.3008 0.1400 0.1423 0.3781 0.5146 0.1049 0.6043 0.1481 0.6268 1.3472 0.5166 0.6259 2.3446 1.1248 0.8157 0.7597 1.0363 1.2559 0.7983 0.8684 1.4120 0.7896 1.0883 3.0645 1.5512 2.2061 3.6265 3.8566 3.3246 0.6343 0.6069 0.6414 0.6577 4.6446 3.0286 1.4259 1.3714 3.8997 1.2816 1.5560 2.1460 5.1350 12.1833 5.1449 3.6387 3.5321 5.8503 13.7499 10.7037 12.5439 13.5214 6.4917 6.5268 6.5404 6.5524 0.0044 0.0211 0.0390 0.0225 0.0248 0.0150 0.2593 0.2554 0.4195 0.5979 0.0002 0.5384 0.0447 0.4192 0.2618 0.8276 0.1747 0.0100 8.3638 6.1638 3.8400 19.0255 6.0399 0.0273 4.9674 13.5238 35.7455 0.5401 9.5482 1.8664 10.3480 78.1358 44.3347 80.1406 38.7365 0.0636 25.1293 3.3061 30.3951 5.7292 6.3486 41.8473 11.2819 12.9075 8.6363 13.8365 30.5621 0.5259 26.1526 47.2975 111.6937 50.5658 92.9948 56.8819 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