Gaussian 09 GINC-KIMIK2077 CBGUSER 000096234 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 163.60359999999997 0 1 AuxInfo=1/0/N:9,10,6,7,8,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15ClSC3C3C3C3C3C3C3C3HHHHH/rB:;;s2s3;s1s3;s3;s4;s2s5;s6;s7s9;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31677.inp" -scrdir="/scratch/" chk=000096234.chk nprocshared=4 mem=3GB #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 000096234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 32 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 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 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 5 6 6 7 7 8 9 9 10 5 4 8 4 5 6 7 8 9 11 10 12 13 10 14 15 1.7154 1.7242 1.7045 1.3983 1.4353 1.4159 1.4087 1.3747 1.3975 1.0873 1.3963 1.0863 1.0813 1.3874 1.0864 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 2 2 3 1 1 3 3 3 9 4 4 10 2 2 5 6 6 10 7 7 9 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 8 5 6 6 3 7 7 3 8 8 9 11 11 10 12 12 5 13 13 10 14 14 9 15 15 92.4912 111.2126 118.2138 130.5736 111.3642 127.1112 121.5246 123.5523 123.5417 112.9059 120.4008 120.629 118.9702 118.8943 120.9778 120.1279 112.0262 120.0787 127.8951 120.3281 119.7099 119.9621 120.6384 119.5579 119.8036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 5 5 6 6 4 4 6 6 4 4 5 5 2 2 3 3 1 1 3 3 3 3 11 11 4 4 12 12 6 6 14 14 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 4 4 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 3 7 5 13 2 7 2 7 1 8 1 8 9 11 9 11 10 12 10 12 2 13 2 13 10 14 10 14 9 15 9 15 7 15 7 15 -0.0138 179.9927 -0.0061 179.9859 0.0293 -179.9767 -179.9799 0.014 -179.9376 -0.0345 0.0731 179.9762 0.0052 179.997 179.9938 -0.0143 179.988 -0.0105 -0.0049 179.9965 179.9273 -0.064 0.0242 -179.9671 -0.0337 179.9923 179.9743 0.0003 -0.0239 -179.9999 179.9747 -0.0014 0.0432 -179.9808 -179.9828 -0.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 100 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 15 15 15 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= 3081 NPrTT= 15101 LenC2= 2876 LenP2D= 10012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.71D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01758 0.01820 0.01910 0.01976 0.02010 0.02026 0.02044 0.02062 0.02172 0.02176 0.02208 0.02223 0.12774 0.16000 0.16001 0.16008 0.16123 0.19121 0.22008 0.22987 0.24598 0.24979 0.25222 0.26912 0.32922 0.34129 0.35149 0.35215 0.35247 0.35280 0.35947 0.39677 0.40542 0.40811 0.43910 0.45250 0.46021 0.47437 0.50941 RFO step: Lambda=-4.45444482D-06. 1 2 3 0.00087265 0.00000135 0.00000000 0.00000131 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.41898 3.44240 3.41466 2.70478 2.74314 2.68178 2.66223 2.59446 2.65744 2.06925 2.66686 2.06908 2.05514 2.69083 2.06974 2.06970 1.56638 1.94012 2.08280 2.26027 1.94784 2.21082 2.12452 2.12626 2.14183 2.01509 2.07962 2.08576 2.11780 2.06184 2.11458 2.10676 1.95535 2.08730 2.24054 2.10860 2.09090 2.08369 2.10899 2.08514 2.08906 -0.00006 -3.14155 0.00002 3.14158 0.00008 3.14158 -3.14152 -0.00003 3.14147 -0.00006 -0.00011 3.14154 -0.00002 -3.14157 3.14156 0.00001 3.14153 -0.00003 0.00005 -3.14151 -3.14152 0.00012 0.00002 -3.14153 0.00005 -3.14154 -3.14159 0.00000 -0.00002 -3.14158 3.14154 -0.00002 -0.00003 3.14153 3.14157 -0.00007 0.00001 -0.00052 0.00017 -0.00059 -0.00015 0.00015 0.00013 -0.00017 0.00009 -0.00009 0.00002 -0.00014 -0.00006 -0.00063 -0.00009 -0.00004 0.00022 0.00011 -0.00026 0.00015 -0.00006 -0.00019 0.00025 -0.00004 -0.00015 0.00018 0.00009 0.00009 -0.00017 -0.00011 0.00015 -0.00004 -0.00046 -0.00023 0.00069 0.00004 -0.00008 0.00004 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00120 0.00102 0.00126 -0.00037 -0.00044 -0.00013 -0.00024 -0.00059 -0.00010 -0.00007 -0.00001 -0.00009 -0.00018 -0.00029 -0.00010 -0.00011 -0.00042 -0.00007 0.00002 0.00005 0.00012 -0.00028 0.00016 -0.00040 -0.00026 0.00066 -0.00007 -0.00010 0.00018 -0.00018 0.00021 -0.00003 -0.00028 -0.00054 0.00082 0.00000 0.00015 -0.00015 0.00008 0.00004 -0.00012 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00038 -0.00202 0.00020 -0.00103 -0.00007 0.00047 0.00049 0.00012 0.00031 -0.00019 0.00012 -0.00033 -0.00004 -0.00105 -0.00016 -0.00001 0.00123 0.00038 -0.00102 0.00064 -0.00047 -0.00057 0.00104 0.00001 -0.00050 0.00049 0.00034 0.00071 -0.00105 -0.00048 0.00077 -0.00028 -0.00163 -0.00179 0.00342 0.00020 -0.00060 0.00039 -0.00008 -0.00029 0.00037 0.00010 -0.00003 -0.00003 0.00001 -0.00015 -0.00002 -0.00010 0.00003 0.00011 0.00013 0.00006 0.00008 0.00003 -0.00004 0.00009 0.00001 0.00009 0.00005 -0.00006 -0.00011 -0.00003 -0.00008 -0.00005 -0.00009 -0.00005 -0.00006 0.00002 0.00002 0.00004 -0.00001 0.00008 0.00003 0.00002 0.00007 0.00002 0.00008 0.00082 -0.00100 0.00147 -0.00141 -0.00051 0.00034 0.00024 -0.00047 0.00021 -0.00026 0.00011 -0.00043 -0.00022 -0.00134 -0.00027 -0.00012 0.00080 0.00031 -0.00100 0.00069 -0.00035 -0.00085 0.00120 -0.00039 -0.00076 0.00115 0.00026 0.00061 -0.00087 -0.00066 0.00097 -0.00031 -0.00191 -0.00233 0.00424 0.00020 -0.00045 0.00024 0.00000 -0.00026 0.00025 0.00009 -0.00003 -0.00003 -0.00001 -0.00013 -0.00001 -0.00008 0.00003 0.00013 0.00011 0.00008 0.00006 0.00003 -0.00004 0.00009 0.00001 0.00007 0.00004 -0.00006 -0.00010 -0.00006 -0.00008 -0.00004 -0.00006 -0.00006 -0.00006 0.00001 0.00002 0.00003 -0.00001 0.00006 0.00003 0.00003 0.00007 0.00003 0.00006 3.41979 3.44141 3.41613 2.70337 2.74263 2.68212 2.66248 2.59399 2.65765 2.06898 2.66697 2.06866 2.05493 2.68949 2.06948 2.06958 1.56718 1.94043 2.08179 2.26096 1.94749 2.20998 2.12572 2.12587 2.14108 2.01624 2.07989 2.08637 2.11693 2.06117 2.11556 2.10645 1.95344 2.08497 2.24478 2.10881 2.09045 2.08393 2.10899 2.08488 2.08931 0.00003 -3.14158 -0.00001 3.14157 -0.00005 3.14156 3.14158 0.00001 -3.14158 0.00004 -0.00003 -3.14159 0.00001 3.14157 -3.14154 0.00002 -3.14158 0.00001 -0.00001 3.14158 -3.14158 0.00003 -0.00002 3.14159 -0.00001 3.14159 -3.14158 0.00002 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000687 0.000174 0.005299 0.000872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.541637e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 3 4 5 6 6 7 7 8 9 9 10 5 4 8 4 5 6 7 8 9 11 10 12 13 10 14 15 1.8092 1.8216 1.807 1.4313 1.4516 1.4191 1.4088 1.3729 1.4063 1.095 1.4112 1.0949 1.0875 1.4239 1.0953 1.0952 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-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 4 4 4 5 2 2 3 1 1 3 3 3 9 4 4 10 2 2 5 6 6 10 7 7 9 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 8 5 6 6 3 7 7 3 8 8 9 11 11 10 12 12 5 13 13 10 14 14 9 15 15 89.7471 111.1605 119.3354 129.5041 111.6029 126.6708 121.7262 121.826 122.718 115.4561 119.1536 119.5053 121.341 118.1346 121.1566 120.7087 112.0334 119.5932 128.3733 120.8141 119.7995 119.3864 120.836 119.4697 119.6943 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 8 4 4 5 5 6 6 4 4 6 6 4 4 5 5 2 2 3 3 1 1 3 3 3 3 11 11 4 4 12 12 6 6 14 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 4 4 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 7 5 13 2 7 2 7 1 8 1 8 9 11 9 11 10 12 10 12 2 13 2 13 10 14 10 14 9 15 9 15 7 15 7 -0.0033 -179.9975 0.0013 179.999 0.0045 179.999 180.004 -0.0014 -180.0069 -0.0037 -0.0063 -180.0031 -0.0014 180.0013 -180.002 0.0008 -180.0035 -0.0016 0.0028 180.0048 -179.9957 0.0068 0.0011 180.0036 0.0029 180.0029 -179.9999 0.0002 -0.0014 -179.9991 -180.0033 -0.001 -0.0015 -180.0037 179.9984 -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 0 163.60359999999997 AuxInfo=1/0/N:9,10,6,7,8,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15ClSC3C3C3C3C3C3C3C3HHHHH/rB:;;s2s3;s1s3;s3;s4;s2s5;s6;s7s9;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 4.222713 0.000000 2.779309 2.585479 0.000000 3.977271 1.724207 1.398292 0.000000 1.715432 2.559785 1.435322 2.338323 0.000000 3.323306 3.925473 1.415915 2.414963 2.590111 0.000000 5.214506 2.808660 2.449432 1.408748 3.673002 2.804660 0.000000 2.727367 1.704467 2.342203 2.476605 1.374701 3.720718 3.873147 0.000000 4.718331 4.499624 2.441402 2.784297 3.822686 1.397490 2.418465 4.753406 0.000000 5.497965 4.062557 2.814694 2.415563 4.236429 2.415799 1.396251 4.810634 1.387437 0.000000 3.030216 4.765506 2.180757 3.408948 2.907548 1.087288 3.891694 4.221467 2.146415 3.392115 0.000000 6.141478 3.040732 3.434069 2.177136 4.514928 3.890931 1.086291 4.441963 3.400853 2.156882 4.977899 0.000000 3.041824 2.433466 3.388129 3.529147 2.210193 4.728913 4.906815 1.081278 5.817999 5.887836 5.116981 5.388782 0.000000 5.381557 5.584845 3.423720 3.870691 4.730125 2.153631 3.401229 5.763054 1.086396 2.147281 2.462561 4.294846 6.810913 0.000000 6.569114 4.953694 3.901364 3.402091 5.321728 3.398935 2.151119 5.848147 2.145824 1.086670 4.283538 2.477559 6.918185 2.470119 0.000000 1.5241128 0.9170982 0.5725688 -9.92848 -9.91963 -9.91464 -9.91202 -9.90969 -9.19726 -7.73036 -7.02280 -7.00888 -7.00860 -5.75213 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2.47796 0.92846 1.53141 2.83791 -0.00017 0.03485 0.02778 -0.00001 0.00909 0.02345 -0.05773 -0.12363 -0.05753 0.04162 -0.11755 0.07928 -0.03719 0.05720 -0.02209 0.04440 -0.01094 -0.02569 0.00000 -0.00001 -0.00014 0.00005 -0.00011 -0.00017 -0.00031 0.00001 -0.00023 -0.00030 -0.00009 -0.00013 0.00002 0.00000 0.00001 -0.00003 0.00008 0.00000 0.00581 -0.01079 -0.04078 -0.04187 -0.04576 -0.04617 -0.07260 0.09006 0.00305 -0.02197 0.09432 -0.15476 0.02135 -0.00301 0.00007 0.08474 -0.05841 0.19615 0.00141 0.02001 0.00000 -0.01372 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.01116 0.00030 -0.02879 0.04779 -0.00003 0.03777 -0.03685 -0.02329 -0.00515 0.01764 -0.10436 0.10353 -0.03155 0.04982 -0.04885 -0.00036 -0.05257 0.00010 0.01541 0.00002 0.00031 0.00006 -0.06105 -0.03480 -0.13055 -0.00051 0.07615 0.06137 0.00038 -0.01662 0.00363 -0.07036 0.00061 -0.15331 -0.00033 -0.02818 -0.01968 0.03356 0.00002 -0.08521 0.04572 -0.05857 0.03367 -0.00031 0.08476 0.00872 -0.08149 0.06759 0.00809 0.07786 -0.01380 0.16083 -0.15292 0.05909 0.01064 0.10008 0.75276 0.35993 0.51158 0.76802 -0.07557 -0.44107 0.83185 -0.00001 -0.01361 -0.00138 0.00000 0.00192 -0.00209 0.00863 0.00717 0.02120 -0.00942 0.01052 0.00702 0.00514 -0.00096 0.00363 0.01151 0.00184 0.00138 0.00003 0.00018 0.00014 -0.00055 -0.00003 -0.00141 0.00175 -0.00067 0.00183 0.00169 0.00068 0.00231 0.00004 0.00000 0.00003 -0.00030 -0.00103 0.00000 0.00976 -0.00262 0.00489 0.00311 0.01345 0.01338 -0.00798 -0.00483 -0.01591 -0.02751 0.06975 -0.08301 0.02138 -0.01623 0.00010 0.07957 -0.05298 0.17004 0.00122 0.02576 -0.00004 -0.00700 -0.00003 0.00004 -0.00003 0.00005 -0.00003 -0.03984 0.00095 -0.09944 0.16844 0.00005 0.84245 -0.55108 -0.20649 -0.18984 -0.25304 -0.62642 0.84615 -0.25935 0.67428 -0.52853 -0.00390 0.17174 0.00149 -0.32915 -0.00216 0.31287 -0.00083 -0.92267 0.67837 -2.98242 -0.00327 0.53241 0.48719 0.00274 0.04302 0.07448 0.10227 -0.00077 -0.99415 0.00089 -1.06500 -0.57604 0.32340 -0.00411 -3.07113 0.10743 1.06671 0.84152 -0.00461 1.37810 0.14915 -1.14926 0.53115 -0.16291 -0.62523 0.69333 -0.62832 -0.06513 -0.17002 0.53681 -0.92748 -1.72578 -1.59915 -1.52263 -2.75321 -0.26151 1.73865 -2.55363 0.00008 0.11791 0.06744 -0.00013 0.00284 0.00286 -0.17871 -0.05145 -0.04383 0.09219 -0.08787 -0.06220 -0.00417 -0.00441 -0.07210 -0.00927 -0.03841 -0.01069 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74381 1.22405 0.97446 1.00946 1.09131 0.91408 1.79664 1.78942 1.80276 0.22730 0.22782 0.22740 0.85153 0.76035 0.92293 0.80261 0.66779 0.95697 0.74101 1.22740 0.97699 1.00737 1.09287 0.80339 1.79112 1.80031 1.80740 0.21118 0.20945 0.20898 0.61688 0.73972 0.82153 0.25893 0.48186 0.83474 1.17427 0.81385 0.75601 0.33647 0.90655 0.92294 0.81664 -0.21867 -0.35909 0.19355 1.17425 0.81381 0.74029 0.70422 0.93458 0.88647 0.83805 0.04885 0.01332 0.28812 1.17429 0.81396 0.74305 0.59956 0.89516 0.84894 0.87923 0.01369 -0.01785 0.25177 1.17436 0.81406 0.75279 0.52989 0.92282 0.93953 0.76162 0.07314 0.16013 0.23908 1.17434 0.81411 0.75169 0.51560 0.90548 0.95011 0.77571 -0.01213 0.15476 0.22270 1.17426 0.81411 0.75092 0.65091 0.94496 0.87817 0.84618 0.19982 0.03956 0.29085 1.17437 0.81415 0.75627 0.50003 0.92885 0.93822 0.76437 0.03145 0.07231 0.24462 1.17437 0.81415 0.75695 0.50300 0.94601 0.92015 0.76351 0.15131 -0.03938 0.24130 0.51690 0.22738 0.51832 0.23414 0.50748 0.19699 0.51921 0.24366 0.51914 0.24320 1.1020 -0.5307 -0.0010 1.2232 -63.9965 -67.9727 -75.8221 2.8497 0.0016 0.0003 5.2672 1.2911 -6.5583 2.8497 0.0016 0.0003 77.9619 16.2418 0.0182 30.8509 -9.0260 -0.0030 19.9806 3.1315 0.0007 -0.0003 -1350.4606 -901.8499 -86.6424 83.8924 -0.0108 40.0604 -0.0025 -0.0279 -0.0003 -365.9443 -280.8192 -179.2783 -0.0084 -0.0029 12.0064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.60359999999997 AuxInfo=1/0/N:9,10,6,7,8,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15ClSC3C3C3C3C3C3C3C3HHHHH/rB:;;s2s3;s1s3;s3;s4;s2s5;s6;s7s9;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 4.403981 0.000000 2.854899 2.699429 0.000000 4.097416 1.821642 1.431309 0.000000 1.809244 2.647904 1.451607 2.378199 0.000000 3.337885 4.051477 1.419139 2.460260 2.596541 0.000000 5.324637 2.892814 2.480737 1.408793 3.712401 2.867668 0.000000 2.800621 1.806962 2.388579 2.560163 1.372928 3.757709 3.959112 0.000000 4.743013 4.616015 2.436372 2.805498 3.831476 1.406257 2.465610 4.802586 0.000000 5.572188 4.161677 2.827055 2.418944 4.264015 2.461018 1.411239 4.883284 1.423927 0.000000 2.973347 4.874266 2.177989 3.452117 2.886683 1.094999 3.962622 4.216990 2.185961 3.460599 0.000000 6.267759 3.107710 3.476084 2.186240 4.563877 3.962573 1.094911 4.542569 3.460400 2.183711 5.057533 0.000000 3.099153 2.527601 3.437918 3.621431 2.218436 4.762419 5.004532 1.087536 5.868137 5.968535 5.099881 5.506696 0.000000 5.399917 5.710650 3.431447 3.900626 4.750728 2.169798 3.449600 5.819201 1.095260 2.181219 2.520152 4.355127 6.865679 0.000000 6.646981 5.057862 3.922219 3.414195 5.358350 3.446889 2.170700 5.934380 2.184541 1.095238 4.359756 2.509227 7.014289 2.503920 0.000000 1.4206120 0.8913853 0.5477137 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 3081 NPrTT= 15101 LenC2= 2871 LenP2D= 9930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.54D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1165.16677617063 -1165.21253901123 -0.045762840602 -1165.35050830668 -0.137969295447 -1165.33826902291 0.012239283771 -1165.36256653483 -0.024297511925 -1165.36623642586 -0.003669891030 -1165.36630508226 -0.000068656401 -1165.36631167612 -0.000006593858 -1165.36633593311 -0.000024256987 -1165.36633537219 0.000000560917 -1165.36633614808 -0.000000775884 -1165.36633621770 -0.000000069629 -1165.36633623694 -0.000000019234 -1165.36633623744 -0.000000000498 -1165.36633623748 -0.000000000045 -1165.36633623749 -0.000000000004 -1165.36633623749 -0.000000000002 -1165.36633624 17 1.162240556660e+03 -4.015800100109e+03 1.056695647350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 402653184 MDV= 370573464 LenX= 370573464 LenY= 370557147 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.33561157e-01 -2.08810158e-01 -3.87943571e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 16 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.023306659 0.035105452 0.000013511 0.004627778 -0.069033840 -0.000003588 0.003946451 0.024798584 0.000065033 0.034114788 0.002235860 -0.000011501 0.010610578 -0.023907047 -0.000094438 -0.003132214 0.009235645 -0.000023988 -0.002603400 -0.007204095 0.000009452 -0.028555681 0.026099767 0.000036261 -0.010012174 0.020950801 0.000046893 0.012882663 -0.019939458 -0.000043150 -0.004797261 0.004307548 -0.000002318 0.001537232 -0.005941504 0.000005631 -0.004094422 0.000126353 0.000002205 0.003073349 0.004995729 -0.000000845 0.005708972 -0.001829794 0.000000844 0.069033840 0.016306566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1165.38087793678 -1165.38094987561 -0.000071938828 -1165.38093740815 0.000012467451 -1165.38095692337 -0.000019515213 -1165.38095774674 -0.000000823374 -1165.38095777107 -0.000000024333 -1165.38095778134 -0.000000010262 -1165.38095778193 -0.000000000595 -1165.38095778211 -0.000000000183 -1165.38095778211 0.000000000004 -1165.38095778 10 1.161447365381e+03 -3.985689227923e+03 1.042140324606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 402653184 MDV= 370573464 LenX= 370573464 LenY= 370557147 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= 8001 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 O O O O O O O O O O O O O O O O O O O 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 -100.715490 -88.128819 -9.974799 -9.954121 -9.947641 -9.937847 -9.926493 -9.921443 -9.921193 -9.918309 -9.194307 -7.730027 -7.020328 -7.006061 -7.005981 -5.752295 -5.747765 -5.740643 -0.838181 -0.788023 -0.762740 -0.703809 -0.675394 -0.649848 -0.572862 -0.545520 -0.520662 -0.454210 -0.444147 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22401 0.97479 1.00979 1.09187 0.92328 1.79662 1.78789 1.80287 0.22766 0.22840 0.22767 0.84656 0.73462 0.92099 0.83639 0.68880 0.97369 0.74107 1.22731 0.97829 1.00688 1.09533 0.84773 1.78948 1.79728 1.80828 0.21179 0.21044 0.20932 0.58996 0.69281 0.82530 0.31469 0.51020 0.87746 1.17433 0.81390 0.75630 0.36909 0.89616 0.91321 0.81019 -0.21835 -0.37920 0.20239 1.17439 0.81383 0.73675 0.73346 0.91046 0.85307 0.82129 0.05517 0.01258 0.28249 1.17443 0.81395 0.74259 0.62832 0.87737 0.81709 0.86303 -0.00020 -0.03348 0.24947 1.17438 0.81407 0.75313 0.53920 0.92009 0.93469 0.75932 0.07877 0.15082 0.23883 1.17436 0.81412 0.75224 0.53090 0.90291 0.94492 0.77251 -0.00796 0.14057 0.22812 1.17439 0.81411 0.74706 0.68322 0.92605 0.84971 0.82832 0.20256 0.03066 0.28967 1.17441 0.81418 0.75588 0.51838 0.92180 0.92557 0.75775 0.02906 0.07521 0.24809 1.17442 0.81419 0.75669 0.52401 0.93845 0.90456 0.75665 0.15097 -0.03263 0.24631 0.51192 0.23082 0.51359 0.24000 0.50429 0.21060 0.51503 0.25329 0.51487 0.25239 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S C C C C C C C C H H H H H -0.039749 0.266385 0.661985 -0.393505 -0.132575 -0.363297 -0.252708 -0.545759 -0.220340 -0.233627 0.257257 0.246407 0.285116 0.231676 0.232732 0.00000 5.35952116e-01 -2.12544048e-01 -6.66515646e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3623 -0.5402 -0.0002 1.4655 -63.8136 -68.0686 -76.6118 2.9524 0.0001 0.0001 5.6844 1.4294 -7.1138 2.9524 0.0001 0.0001 79.8019 17.3668 0.0024 32.4872 -10.0533 -0.0009 20.6119 4.1437 0.0001 -0.0003 -1373.3721 -966.0554 -88.2595 92.3417 0.0108 43.9486 -0.0051 0.0113 -0.0054 -382.4600 -288.2770 -193.0595 0.0009 0.0031 13.4576 0 -1165.3809578 5.528E-9 3.28E-4 4.2262071,1.0627292,-5.2889363,2.1950478,0.0000866,0.0000773 C01 [X(C8H5Cl1S1)] 0.5359521 -0.212544 -0.0000667 @ -0.000030835 -0.000015021 -0.000002533 0.000568187 0.000350097 0.000001972 -0.000364183 -0.000578914 0.000003796 -0.000439342 0.000540479 -0.000008242 0.000630790 -0.000459133 0.000000718 -0.000038762 0.000024819 0.000006031 0.000079330 -0.000488140 -0.000000845 -0.000831533 0.000828256 -0.000002147 0.000419142 -0.000523247 -0.000000624 -0.000197180 0.000671115 -0.000001324 0.000149736 -0.000036595 -0.000000616 0.000029117 0.000168757 0.000001672 0.000169250 -0.000419246 0.000002240 -0.000100807 -0.000032720 -0.000001611 -0.000042910 -0.000030509 0.000001514 163.60359999999997 AuxInfo=1/0/N:9,10,6,7,8,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15ClSC3C3C3C3C3C3C3C3HHHHH/rB:;;s2s3;s1s3;s3;s4;s2s5;s6;s7s9;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000096234 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C8H5ClS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.60359999999997 0 1 AuxInfo=1/0/N:9,10,6,7,8,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15ClSC3C3C3C3C3C3C3C3HHHHH/rB:;;s2s3;s1s3;s3;s4;s2s5;s6;s7s9;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12030.inp" -scrdir="/scratch/" chk=000096234-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 000096234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 32 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 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 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000910 0.000346 0.008953 0.001981 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.149127e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 616.7205677645 126 284 126 43 43 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.60359999999997 AuxInfo=1/0/N:9,10,6,7,8,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15ClSC3C3C3C3C3C3C3C3HHHHH/rB:;;s2s3;s1s3;s3;s4;s2s5;s6;s7s9;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 4.403982 0.000000 2.854900 2.699428 0.000000 4.097417 1.821642 1.431308 0.000000 1.809244 2.647904 1.451607 2.378199 0.000000 3.337885 4.051476 1.419139 2.460260 2.596541 0.000000 5.324637 2.892814 2.480736 1.408792 3.712401 2.867667 0.000000 2.800622 1.806962 2.388579 2.560163 1.372929 3.757710 3.959112 0.000000 4.743013 4.616015 2.436372 2.805497 3.831475 1.406256 2.465611 4.802586 0.000000 5.572188 4.161677 2.827055 2.418944 4.264015 2.461018 1.411239 4.883284 1.423928 0.000000 2.973348 4.874266 2.177990 3.452117 2.886683 1.094999 3.962622 4.216991 2.185960 3.460598 0.000000 6.267760 3.107710 3.476084 2.186240 4.563878 3.962574 1.094911 4.542569 3.460401 2.183711 5.057533 0.000000 3.099153 2.527601 3.437918 3.621432 2.218436 4.762419 5.004532 1.087535 5.868136 5.968535 5.099881 5.506697 0.000000 5.399917 5.710649 3.431447 3.900625 4.750727 2.169798 3.449600 5.819201 1.095260 2.181219 2.520152 4.355127 6.865679 0.000000 6.646981 5.057862 3.922218 3.414194 5.358351 3.446889 2.170701 5.934380 2.184541 1.095238 4.359756 2.509228 7.014289 2.503920 0.000000 C8H5ClS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.60359999999997 AuxInfo=1/0/N:9,10,6,7,8,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15ClSC3C3C3C3C3C3C3C3HHHHH/rB:;;s2s3;s1s3;s3;s4;s2s5;s6;s7s9;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 1.4206120 0.8913853 0.5477137 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= 3081 NPrTT= 15101 LenC2= 2871 LenP2D= 9930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.54D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1165.19736697959 -1165.22848521874 -0.031118239153 -1165.36467273866 -0.136187519924 -1165.35515223284 0.009520505819 -1165.37526795414 -0.020115721295 -1165.38069738748 -0.005429433345 -1165.38075476810 -0.000057380620 -1165.38076653889 -0.000011770784 -1165.38076708855 -0.000000549667 -1165.38095731386 -0.000190225306 -1165.38095744341 -0.000000129551 -1165.38095733942 0.000000103986 -1165.38095748633 -0.000000146911 -1165.38095748898 -0.000000002646 -1165.38095748959 -0.000000000606 -1165.38095748960 -0.000000000016 -1165.38095748962 -0.000000000019 -1165.38095749 17 1.161447412190e+03 -3.985689296994e+03 1.042140359549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104053. IVT= 67924 IEndB= 67924 NGot= 939524096 MDV= 907444172 LenX= 907444172 LenY= 907427855 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= 8001 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040846. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.44D-15 2.08D-09 XBig12= 3.72D+02 1.39D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.44D-15 2.08D-09 XBig12= 8.29D+01 1.57D+00. 45 vectors produced by pass 2 Test12= 7.44D-15 2.08D-09 XBig12= 1.32D+00 1.31D-01. 45 vectors produced by pass 3 Test12= 7.44D-15 2.08D-09 XBig12= 2.03D-03 7.64D-03. 40 vectors produced by pass 4 Test12= 7.44D-15 2.08D-09 XBig12= 5.13D-07 9.68D-05. 11 vectors produced by pass 5 Test12= 7.44D-15 2.08D-09 XBig12= 2.70D-11 7.65D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 2.08D-09 XBig12= 3.18D-15 9.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 233 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.665 -7.547 132.197 0.001 0.000 40.423 287.083 -16.300 310.890 0.000 -0.001 57.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT379.300S 2017-06-29T12:32:51.000+02:00 -100.71548 -88.12882 -9.97480 -9.95412 -9.94765 -9.93785 -9.92649 -9.92144 -9.92119 -9.91830 -9.19430 -7.73003 -7.02032 -7.00605 -7.00597 -5.75230 -5.74777 -5.74064 -0.83818 -0.78802 -0.76274 -0.70381 -0.67540 -0.64985 -0.57286 -0.54552 -0.52066 -0.45421 -0.44415 -0.43354 -0.40138 -0.39656 -0.37655 -0.36826 -0.34386 -0.32965 -0.31979 -0.31084 -0.29193 -0.27841 -0.25463 -0.22778 -0.20461 -0.07279 -0.04776 -0.04015 -0.00420 -0.00102 0.04401 0.09572 0.11093 0.12026 0.12698 0.13488 0.14715 0.18606 0.20916 0.21477 0.24266 0.25459 0.26046 0.26495 0.29096 0.30339 0.32041 0.33323 0.33812 0.34340 0.34723 0.36331 0.38317 0.38408 0.39422 0.40083 0.40312 0.41776 0.43775 0.44209 0.46436 0.49554 0.50453 0.52228 0.56284 0.57063 0.59115 0.60420 0.61293 0.66492 0.68167 0.68973 0.70289 0.72558 0.75569 0.79535 0.86890 0.89184 0.91546 0.94448 0.95721 0.99046 1.05409 1.10391 1.13326 1.15131 1.19181 1.25482 1.27950 1.43984 5.07866 5.10816 5.21430 5.86891 5.89823 5.90508 7.42944 8.83791 22.24950 22.46611 22.55277 22.55693 22.61795 22.67070 22.69586 22.76489 191.69065 217.74666 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S C C C C C C C C H H H H H -0.039759 0.266393 0.662087 -0.393530 -0.132477 -0.363379 -0.252768 -0.545840 -0.220313 -0.233620 0.257271 0.246405 0.285131 0.231670 0.232730 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl S C C C C C C C C -0.039759 0.266393 0.662087 -0.393530 -0.132477 -0.106108 -0.006364 -0.260709 0.011357 -0.000889 0.00000 5.73644347e-01 5.78534756e-02 6.67725400e-05 1.42664710e+02 -7.54658255e+00 1.32197404e+02 8.79312087e-04 1.90341436e-04 4.04233929e+01 -6.7572 -2.0562 -0.0039 -0.0032 -0.0022 11.3557 129.0622 173.6022 197.5304 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 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 129.0592 173.5990 197.5268 238.6251 350.3096 390.7801 416.4138 473.3637 486.0936 533.9469 589.6428 678.6230 721.4752 728.8187 760.6070 768.9170 770.4396 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