Gaussian 09 GINC-KIMIK2107 CBGUSER 000006866 EM64L-G09RevD.01 14-Apr-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 193.00899999999996 0 1 AuxInfo=1/0/N:9,6,11,12,8,10,4,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s4;s5;s6;s2s8s9;s7;s3s11;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21221.inp" -scrdir="/scratch/" chk=000006866.chk nprocshared=8 mem=21GB #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 000006866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 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 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 1 2 3 3 4 4 4 5 6 6 7 8 8 9 9 11 11 12 7 10 5 12 5 6 7 8 9 13 11 10 14 10 15 12 16 17 1.7338 1.7209 1.3465 1.3527 1.4106 1.4053 1.4014 1.3921 1.3919 1.0865 1.3874 1.3972 1.0894 1.3893 1.0866 1.3801 1.0847 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 3 3 4 4 4 9 1 1 4 5 5 10 6 6 10 2 2 8 7 7 12 3 3 11 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 6 7 7 4 8 8 9 13 13 4 11 11 10 14 14 10 15 15 8 9 9 12 16 16 11 17 17 118.2166 120.3288 118.0838 121.5874 121.845 120.0915 118.0635 120.401 122.2136 117.3854 123.2745 116.5238 120.2016 121.6169 118.9668 119.4162 119.5756 119.4012 121.0232 119.9783 120.0075 120.0142 117.5333 122.2409 120.2258 124.1196 115.0505 120.83 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 13 13 1 1 4 4 5 5 14 14 6 6 15 15 7 7 16 16 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 4 8 11 17 3 8 3 8 9 13 9 13 1 11 1 11 10 14 10 14 10 15 10 15 12 16 12 16 2 9 2 9 2 8 2 8 3 17 3 17 -0.0044 179.9997 0.0101 -179.9869 -179.9998 -0.0039 -0.0005 179.9954 -0.0003 -179.9948 -179.9997 0.0059 179.8964 0.0002 -0.1042 179.9996 179.9999 0.0071 0.0039 -179.9888 0.0047 179.9976 179.9995 -0.0076 -179.8982 0.077 0.0048 179.98 -179.9977 0.0004 -0.005 179.9931 179.9933 -0.0048 0.0005 -179.9976 -0.0103 179.9866 -179.986 0.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 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 17 17 17 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= 4095 NPrTT= 20365 LenC2= 3735 LenP2D= 12896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.65D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02039 0.02047 0.02102 0.02121 0.02147 0.02155 0.02165 0.02181 0.02194 0.02214 0.02250 0.02298 0.02340 0.02344 0.13405 0.16000 0.16002 0.16012 0.16087 0.18290 0.22497 0.22571 0.24193 0.24617 0.24891 0.25008 0.25124 0.28000 0.32794 0.34890 0.35216 0.35237 0.35396 0.35468 0.39209 0.41985 0.43937 0.44763 0.45589 0.46257 0.47103 0.47505 0.49682 0.52822 0.54502 RFO step: Lambda=-5.87306651D-06. 1 2 0.00066792 0.00000061 0.00000047 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.44099 3.43687 2.62550 2.54284 2.75462 2.70419 2.70633 2.70657 2.63677 2.06803 2.62949 2.62720 2.06498 2.69729 2.06693 2.70833 2.06506 2.07131 2.04802 2.07904 2.02219 2.18195 2.15174 2.05150 2.07995 2.10813 2.08022 2.09484 2.08906 2.07912 2.11501 2.08351 2.05908 2.14060 2.08145 2.11053 2.09120 2.08718 2.06172 2.13429 2.06064 2.12137 2.10118 2.16878 2.03247 2.08193 -0.00013 3.14148 0.00014 -3.14148 3.14157 -0.00003 -0.00002 3.14156 0.00004 3.14159 -3.14155 -0.00001 -3.14159 0.00015 0.00000 -3.14144 3.14159 -0.00003 0.00001 3.14157 -0.00002 3.14156 -3.14157 0.00002 -3.14158 0.00000 -0.00014 3.14145 3.14158 0.00001 0.00002 -3.14155 -3.14157 0.00000 0.00003 -3.14159 -0.00002 -3.14158 3.14158 0.00002 0.00039 0.00025 -0.00041 -0.00035 -0.00089 -0.00027 -0.00045 -0.00034 0.00013 -0.00009 -0.00031 0.00005 -0.00008 -0.00073 -0.00012 -0.00006 -0.00017 -0.00008 0.00017 0.00025 0.00011 -0.00036 -0.00010 0.00005 0.00006 -0.00018 0.00021 -0.00003 0.00021 -0.00041 0.00021 -0.00020 0.00013 0.00007 -0.00013 0.00004 0.00009 -0.00008 -0.00012 0.00021 -0.00035 0.00034 0.00000 -0.00004 -0.00007 0.00011 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 0.00000 0.00000 0.00000 0.00000 0.00175 0.00198 0.00042 -0.00043 -0.00054 -0.00016 -0.00019 0.00017 -0.00020 -0.00005 -0.00079 -0.00051 -0.00018 -0.00030 -0.00023 0.00037 -0.00020 -0.00006 0.00011 0.00006 -0.00052 0.00046 0.00001 -0.00031 0.00030 0.00002 -0.00069 0.00067 -0.00084 -0.00016 0.00100 -0.00083 -0.00028 0.00111 -0.00050 0.00077 -0.00027 -0.00008 -0.00087 0.00095 -0.00061 0.00065 -0.00004 0.00000 0.00053 -0.00053 -0.00003 -0.00003 0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00002 0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00004 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00042 -0.00021 -0.00098 -0.00038 -0.00172 -0.00043 -0.00081 -0.00078 0.00050 -0.00021 -0.00006 0.00050 -0.00009 -0.00122 -0.00017 -0.00011 -0.00033 -0.00016 0.00053 0.00095 0.00063 -0.00158 -0.00054 0.00049 0.00004 -0.00083 0.00157 -0.00074 0.00132 -0.00157 0.00024 -0.00050 0.00087 -0.00037 -0.00009 -0.00045 0.00054 -0.00038 -0.00004 0.00042 -0.00092 0.00133 -0.00041 0.00005 -0.00095 0.00090 0.00019 0.00016 -0.00023 -0.00020 0.00002 0.00006 0.00002 0.00006 -0.00007 0.00001 -0.00007 0.00001 0.00012 -0.00022 0.00011 -0.00022 0.00002 0.00004 -0.00001 0.00001 0.00004 0.00005 -0.00004 -0.00003 -0.00014 -0.00010 0.00020 0.00024 0.00001 -0.00002 -0.00001 -0.00005 -0.00002 0.00001 -0.00004 -0.00001 0.00004 0.00000 0.00000 -0.00004 0.00217 0.00177 -0.00056 -0.00081 -0.00226 -0.00058 -0.00101 -0.00061 0.00030 -0.00026 -0.00085 -0.00002 -0.00028 -0.00152 -0.00040 0.00026 -0.00053 -0.00022 0.00064 0.00101 0.00011 -0.00112 -0.00053 0.00018 0.00034 -0.00081 0.00088 -0.00007 0.00048 -0.00173 0.00125 -0.00133 0.00058 0.00074 -0.00059 0.00032 0.00027 -0.00046 -0.00091 0.00137 -0.00153 0.00197 -0.00045 0.00005 -0.00042 0.00036 0.00016 0.00013 -0.00019 -0.00016 0.00001 0.00004 0.00002 0.00005 -0.00006 0.00001 -0.00007 0.00001 0.00009 -0.00018 0.00009 -0.00017 0.00003 0.00004 0.00000 0.00001 0.00004 0.00005 -0.00004 -0.00002 -0.00010 -0.00007 0.00016 0.00019 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 -0.00004 -0.00001 0.00003 0.00001 0.00000 -0.00002 3.44316 3.43864 2.62494 2.54203 2.75236 2.70361 2.70532 2.70596 2.63707 2.06778 2.62864 2.62718 2.06471 2.69577 2.06654 2.70859 2.06453 2.07109 2.04866 2.08005 2.02230 2.18083 2.15121 2.05168 2.08029 2.10732 2.08110 2.09477 2.08955 2.07739 2.11625 2.08219 2.05966 2.14134 2.08086 2.11085 2.09147 2.08672 2.06080 2.13566 2.05911 2.12334 2.10073 2.16883 2.03206 2.08230 0.00003 -3.14158 -0.00004 3.14155 3.14158 0.00001 0.00000 -3.14157 -0.00002 -3.14159 3.14156 0.00000 -3.14150 -0.00003 0.00010 3.14157 -3.14157 0.00001 0.00000 3.14158 0.00001 -3.14157 3.14158 -0.00001 3.14150 -0.00007 0.00002 -3.14154 3.14159 -0.00001 0.00001 -3.14159 3.14159 0.00000 -0.00001 3.14159 0.00001 -3.14157 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000893 0.000199 0.002437 0.000668 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.345540e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 4 4 5 6 6 7 8 8 9 9 11 11 12 7 10 5 12 5 6 7 8 9 13 11 10 14 10 15 12 16 17 1.8209 1.8187 1.3894 1.3456 1.4577 1.431 1.4321 1.4323 1.3953 1.0944 1.3915 1.3903 1.0927 1.4273 1.0938 1.4332 1.0928 1.0961 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 5 5 5 6 3 3 4 4 4 9 1 1 4 5 5 10 6 6 10 2 2 8 7 7 12 3 3 11 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 6 7 7 4 8 8 9 13 13 4 11 11 10 14 14 10 15 15 8 9 9 12 16 16 11 17 17 117.343 119.1204 115.863 125.0165 123.2855 117.5423 119.1721 120.7868 119.1876 120.0256 119.6945 119.1246 121.1809 119.3764 117.9764 122.6472 119.2586 120.9245 119.8169 119.5867 118.1277 122.2856 118.0657 121.5455 120.3888 124.2618 116.4521 119.2861 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 12 12 5 5 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 13 13 1 1 4 4 5 5 14 14 6 6 15 15 7 7 16 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 4 8 11 17 3 8 3 8 9 13 9 13 1 11 1 11 10 14 10 14 10 15 10 15 12 16 12 16 2 9 2 9 2 8 2 8 3 17 3 -0.0072 -180.0064 0.0083 180.0067 179.9989 -0.0019 -0.0009 -180.0017 0.0024 -180.0004 180.0022 -0.0006 -180.0 0.0085 0.0002 180.0087 -180.0004 -0.0019 0.0004 179.9989 -0.0014 -180.0019 180.0014 0.0009 180.0006 0.0003 -0.0079 -180.0082 179.9993 0.0006 0.0009 -179.9978 180.0012 -0.0001 0.0016 180.0004 -0.0009 -179.9993 179.9994 -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 0 193.00899999999996 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22403 0.97464 1.00937 1.09180 0.91978 1.79921 1.78747 1.80195 0.22709 0.22796 0.22744 0.88405 0.73547 0.91249 0.85972 0.61296 0.94807 0.74382 1.22404 0.97441 1.00984 1.08946 0.92261 1.78340 1.80331 1.80216 0.22821 0.22677 0.22755 0.68493 0.93630 0.91405 0.52263 0.93486 0.95676 1.15970 0.83033 0.88616 0.74280 0.96688 1.14309 0.83388 -0.06454 0.23866 0.27817 1.17422 0.81375 0.75849 0.34388 0.92007 0.94116 0.80828 -0.20441 -0.19699 0.19983 1.17427 0.81377 0.77138 0.30505 0.94248 0.89850 0.79820 -0.05644 0.13262 0.21016 1.17433 0.81400 0.75279 0.54515 0.92525 0.95089 0.75767 0.05922 0.13801 0.23564 1.17438 0.81382 0.75251 0.64916 0.95183 0.82800 0.81398 0.00721 -0.01560 0.25279 1.17432 0.81396 0.75287 0.52483 0.92070 0.94835 0.77144 0.03149 0.12369 0.20587 1.17434 0.81402 0.75351 0.52168 0.94180 0.92838 0.76689 0.05989 0.04226 0.22256 1.17437 0.81396 0.75414 0.61461 0.80928 0.96752 0.82628 -0.06728 0.02447 0.25538 1.17430 0.81403 0.75368 0.48482 0.95666 0.91754 0.78300 0.14979 -0.09178 0.22555 1.17439 0.81412 0.77147 0.47786 0.89067 0.96533 0.74892 0.15002 0.16710 0.21502 0.51469 0.22565 0.50996 0.20467 0.51530 0.22242 0.51321 0.22529 0.52014 0.22374 1.3699 -1.4681 -0.0007 2.0080 -78.0402 -81.6756 -84.6967 4.8476 0.0014 0.0007 3.4307 -0.2048 -3.2259 4.8476 0.0014 0.0007 66.1958 20.7199 -0.0295 3.0761 25.3629 -0.0084 9.3986 13.9970 -0.0129 -0.0034 -2695.5648 -952.9442 -91.0006 171.3210 -0.0261 138.4852 0.0355 -0.0379 0.0398 -577.7566 -490.7317 -185.5677 0.0163 0.0109 37.4755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.00899999999996 AuxInfo=1/0/N:9,6,11,12,8,10,4,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s4;s5;s6;s2s8s9;s7;s3s11;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.222308 0.000000 4.668368 5.190078 0.000000 2.819623 4.643786 2.505613 0.000000 4.146459 4.117271 1.389355 1.457683 0.000000 3.181778 4.093989 3.784430 1.430997 2.490548 0.000000 1.820894 6.073268 2.847747 1.432127 2.448904 2.539813 0.000000 5.311909 2.781607 2.412870 2.492288 1.432254 2.852205 3.765540 0.000000 4.575612 2.791534 4.243883 2.457370 2.855540 1.395318 3.798319 2.467786 0.000000 5.458122 1.818714 3.683669 2.825428 2.436739 2.435367 4.254556 1.390253 1.427342 0.000000 2.778166 6.840396 2.456847 2.459803 2.791054 3.797860 1.391466 4.223211 4.915308 5.062125 0.000000 4.106971 6.406085 1.345610 2.807506 2.336319 4.235396 2.422129 3.633801 5.038058 4.772421 1.433186 0.000000 2.740167 4.953153 4.680729 2.184667 3.481133 1.094355 2.794931 3.946559 2.161638 3.432278 4.176658 4.907586 0.000000 6.271712 2.952765 2.601035 3.472610 2.171133 3.944772 4.618772 1.092741 3.470233 2.183113 4.825151 3.941641 5.039118 0.000000 5.190611 2.903445 5.336824 3.454561 3.948991 2.170685 4.703869 3.446343 1.093775 2.187736 5.907283 6.115355 2.505035 4.362509 0.000000 2.924728 7.926300 3.427680 3.459160 3.882860 4.706355 2.172877 5.314694 5.909825 6.139437 1.092780 2.198345 4.913595 5.888586 6.859344 0.000000 4.967072 7.269990 2.079923 3.903576 3.319510 5.330965 3.413892 4.491508 6.098409 5.726201 2.189136 1.096091 5.992911 4.595536 7.182900 2.522196 0.000000 1.4418230 0.4128753 0.3209649 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 4095 NPrTT= 20365 LenC2= 3721 LenP2D= 12757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.35D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1319.89412298609 -1319.88188755546 0.012235430626 -1320.00776747652 -0.125879921055 -1319.71573080413 0.292036672393 -1320.08208378243 -0.366352978309 -1320.10392449716 -0.021840714728 -1320.10559207864 -0.001667581473 -1320.10568934372 -0.000097265086 -1320.10569903770 -0.000009693982 -1320.10570020121 -0.000001163508 -1320.10582237528 -0.000122174072 -1320.10582253745 -0.000000162162 -1320.10582232690 0.000000210550 -1320.10582261637 -0.000000289469 -1320.10582262155 -0.000000005185 -1320.10582262189 -0.000000000337 -1320.10582262197 -0.000000000081 -1320.10582262197 0.000000000002 -1320.10582262 18 1.316526722986e+03 -4.703392420678e+03 1.273176775271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255310. IVT= 84576 IEndB= 84576 NGot= 2818572288 MDV= 2760905167 LenX= 2760905167 LenY= 2760883410 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.38956105e-01 -5.77593602e-01 -2.90881896e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.011371343 -0.036962681 -0.000017974 -0.042954991 0.006486106 0.000005969 0.019212720 0.033230699 0.000033793 0.006075378 -0.031703256 -0.000032680 0.000547638 -0.003508327 -0.000038128 -0.018589132 -0.012121270 0.000015817 0.014502469 0.024273438 0.000080956 -0.035971988 0.010291660 0.000002855 0.009147728 -0.026832197 -0.000015705 0.033460340 0.022203481 0.000005265 0.013540113 -0.020364691 -0.000018622 -0.023051468 0.034233547 -0.000021848 0.005916694 -0.003098279 -0.000004912 0.001217956 0.003882135 0.000005436 -0.004543576 -0.003257565 0.000001356 0.005082027 -0.002287591 0.000000694 0.005036749 0.005534790 -0.000002272 0.042954991 0.016269643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1320.12335404144 -1320.12343693873 -0.000082897293 -1320.12342612067 0.000010818063 -1320.12344528294 -0.000019162269 -1320.12344546673 -0.000000183791 -1320.12344563486 -0.000000168127 -1320.12344563636 -0.000000001509 -1320.12344563739 -0.000000001024 -1320.12344563757 -0.000000000182 -1320.12344563758 -0.000000000012 -1320.12344564 10 1.315565123538e+03 -4.665364509362e+03 1.254760913579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255310. IVT= 84576 IEndB= 84576 NGot= 2818572288 MDV= 2760905167 LenX= 2760905167 LenY= 2760883410 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= 10731 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.727512 -100.715546 -14.019265 -9.998443 -9.986813 -9.972211 -9.962111 -9.956005 -9.942658 -9.941584 -9.939936 -9.934130 -9.206500 -9.194548 -7.032204 -7.020369 -7.018672 -7.018080 -7.006641 -7.006100 -0.891563 -0.824556 -0.819123 -0.772932 -0.733786 -0.706007 -0.692598 -0.607080 -0.591101 -0.561322 -0.498652 -0.486665 -0.479316 -0.434149 -0.419445 -0.415444 -0.400135 -0.396766 -0.388108 -0.352565 -0.350680 -0.345854 -0.331465 -0.299193 -0.292245 -0.280231 -0.272100 -0.246905 -0.229051 -0.226011 -0.108554 -0.075552 -0.042619 -0.036985 -0.025644 0.013710 0.100287 0.101846 0.110926 0.127617 0.133082 0.143575 0.145698 0.164830 0.193836 0.200066 0.214232 0.232147 0.239493 0.257435 0.273299 0.284228 0.301146 0.309002 0.312939 0.323989 0.332789 0.333388 0.341316 0.343800 0.350750 0.363441 0.378716 0.392265 0.393018 0.402747 0.407736 0.428946 0.437139 0.441513 0.492592 0.502458 0.507042 0.520647 0.549368 0.586517 0.596862 0.614564 0.623080 0.636869 0.639220 0.677334 0.682847 0.685950 0.700638 0.737059 0.761110 0.775916 0.811275 0.826626 0.897754 0.905487 0.937932 0.944466 0.977795 0.984235 1.031688 1.094166 1.113018 1.140380 1.160323 1.190239 1.286643 1.342638 1.400895 1.459406 5.855614 5.863150 5.887562 5.893469 5.898248 5.911196 8.784925 8.835058 22.224953 22.436381 22.499982 22.542965 22.573456 22.626029 22.678860 22.700368 22.747842 31.524305 217.686191 217.743253 137.016830 137.016879 22.045860 15.955583 15.956444 15.954142 15.955462 15.953108 15.953940 15.954637 15.954507 15.953297 21.398181 21.398102 20.479193 20.478986 20.497460 20.497671 20.497502 20.497768 1.796877 2.049300 2.302646 2.296844 2.217878 1.816935 1.948241 1.629457 1.796852 1.636295 1.370615 1.741298 1.399876 1.460045 1.556742 1.373958 1.030722 1.688480 1.767785 1.302827 1.520502 1.755970 1.582587 1.718482 2.390785 2.403473 1.748551 1.569141 1.573569 1.920278 1.609936 1.538001 1.610765 2.734113 2.704964 1.751314 1.358832 1.978428 1.342426 1.402947 1.364263 1.336582 1.364151 1.532013 1.317428 1.165660 1.618628 1.196792 1.273628 1.150457 1.311055 1.524743 1.401443 2.097646 1.830034 1.995730 1.407278 2.071817 1.436914 1.851035 1.490337 2.080800 2.197801 1.467449 2.400734 1.544364 1.906181 2.602874 1.572884 1.777737 2.858564 2.945573 1.553233 2.683191 2.045817 2.363792 3.272181 2.759645 3.087887 2.824865 2.369927 2.289298 3.015789 3.058144 2.650095 2.511781 2.486370 2.736096 2.733758 2.780419 2.815122 2.894340 2.879126 2.500042 2.979642 3.079190 3.208689 3.337183 3.036689 3.019914 3.047852 3.043053 2.867538 3.062165 2.936702 3.931129 16.517423 16.518451 16.573745 16.518031 16.581559 16.511324 34.858019 34.886068 57.410098 57.406008 57.404579 57.398704 57.411064 57.398894 57.398826 57.393317 57.380137 80.068786 561.911149 561.981811 1.315565123538D+03 PT345.600S 2017-04-14T10:10:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl N C C C C C C C C C H H H H H 0.012690 0.014899 -0.015123 0.441721 0.010019 -0.352949 -0.228088 -0.267538 -0.225348 -0.172738 -0.167594 -0.374893 0.259665 0.285371 0.262284 0.261497 0.256124 0.00000 -9.97221 -9.96211 -9.95601 -9.94266 -9.94158 -9.93994 -9.93413 -9.20650 -9.19455 -7.03220 -7.02037 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-0.31001 0.32249 -0.95236 -0.98857 0.17506 -0.17800 0.87744 -0.73791 -0.40596 -0.75560 -0.63264 -1.03104 -1.31560 2.80639 1.39180 -0.82218 -1.95954 -1.14273 -1.87100 0.00001 0.00000 0.04851 -0.00192 -0.00275 0.06417 -0.18353 -0.08915 -0.08967 0.03065 -0.08785 -0.01430 0.01340 -0.04913 0.00937 0.02258 0.03736 -0.08515 -0.03827 -0.02105 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22400 0.97488 1.00974 1.09186 0.92598 1.79948 1.78570 1.80216 0.22740 0.22855 0.22771 0.88330 0.70705 0.91194 0.89001 0.63458 0.96595 0.74384 1.22401 0.97467 1.01028 1.08981 0.92830 1.78204 1.80307 1.80233 0.22885 0.22715 0.22785 0.66057 0.92884 0.91254 0.56161 0.95646 0.97541 1.15979 0.83025 0.89130 0.76301 0.96813 1.11576 0.82878 -0.04731 0.23153 0.28243 1.17432 0.81384 0.75465 0.40713 0.90395 0.91775 0.79704 -0.21322 -0.20838 0.21046 1.17440 0.81383 0.76526 0.40986 0.91724 0.87257 0.78257 -0.03234 0.11469 0.22201 1.17437 0.81403 0.75373 0.54972 0.91690 0.94271 0.75551 0.05300 0.14027 0.23584 1.17452 0.81385 0.75123 0.67084 0.92370 0.79807 0.80548 -0.00148 -0.01420 0.25186 1.17437 0.81399 0.75454 0.53869 0.90377 0.95225 0.76514 0.04973 0.10755 0.20927 1.17439 0.81407 0.75470 0.53648 0.93586 0.91476 0.76199 0.05946 0.04400 0.22657 1.17451 0.81397 0.75172 0.65514 0.76388 0.95114 0.81648 -0.05032 -0.02830 0.25365 1.17436 0.81408 0.75357 0.51598 0.95208 0.89757 0.77526 0.15008 -0.09527 0.23192 1.17444 0.81415 0.77255 0.49730 0.88786 0.94538 0.74346 0.13255 0.16813 0.21839 0.51004 0.22978 0.50616 0.20273 0.51050 0.22793 0.50875 0.23341 0.51458 0.23579 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl N C C C C C C C C C H H H H H -0.034165 -0.037627 -0.023678 0.442468 -0.040096 -0.336071 -0.173857 -0.269298 -0.222285 -0.101877 -0.169638 -0.354212 0.260185 0.291111 0.261563 0.257847 0.249632 0.00000 6.39363098e-01 -4.20484940e-01 4.63254672e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6251 -1.0688 0.0001 1.9450 -79.9554 -81.3210 -85.5349 6.0739 0.0014 0.0009 2.3150 0.9495 -3.2645 6.0739 0.0014 0.0009 75.3025 25.9832 0.0232 2.6915 28.5967 0.0112 9.9580 15.2158 0.0070 -0.0007 -2839.0185 -1007.9109 -92.6501 198.7504 0.0662 157.4039 -0.0626 0.0528 -0.0773 -606.5618 -514.2044 -197.1225 -0.0160 0.0236 42.4349 0 -1320.1234456 9.23E-9 3.684E-4 1.7211478,0.7058966,-2.4270444,4.5158033,0.0010209,0.0006724 C01 [X(C9H5Cl2N1)] 0.6393631 -0.4204849 0.0000463 @ 0.000325281 -0.000274663 -0.000001863 -0.000244653 0.000021140 -0.000000385 0.000189328 -0.000507646 0.000010425 -0.000296276 0.001008447 -0.000002236 0.000092880 -0.000509666 -0.000006170 0.000725945 -0.000095421 -0.000005475 -0.001000159 0.000692767 0.000013014 0.000226712 0.000330744 0.000000627 -0.000668762 0.000550108 0.000000223 0.000816091 -0.000812117 0.000001429 0.000410037 -0.000637385 -0.000001494 -0.000258376 0.000034857 -0.000005158 -0.000139584 0.000045668 0.000000972 -0.000003639 -0.000086634 -0.000001204 0.000101137 0.000075657 0.000000835 -0.000155530 0.000181804 -0.000001843 -0.000120433 -0.000017660 -0.000001695 193.00899999999996 AuxInfo=1/0/N:9,6,11,12,8,10,4,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s4;s5;s6;s2s8s9;s7;s3s11;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000006866 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C9H5Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.00899999999996 0 1 AuxInfo=1/0/N:9,6,11,12,8,10,4,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s4;s5;s6;s2s8s9;s7;s3s11;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6076.inp" -scrdir="/scratch/" chk=000006866-Freq.chk nprocshared=8 mem=21GB #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 000006866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 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 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| 0.001074 0.000381 0.003249 0.001173 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -7.575079e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.9150289792 146 332 146 50 50 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.00899999999996 AuxInfo=1/0/N:9,6,11,12,8,10,4,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s4;s5;s6;s2s8s9;s7;s3s11;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.222308 0.000000 4.668368 5.190078 0.000000 2.819622 4.643787 2.505613 0.000000 4.146459 4.117271 1.389355 1.457683 0.000000 3.181778 4.093990 3.784429 1.430997 2.490547 0.000000 1.820895 6.073269 2.847746 1.432127 2.448903 2.539814 0.000000 5.311909 2.781608 2.412869 2.492289 1.432254 2.852205 3.765540 0.000000 4.575612 2.791534 4.243883 2.457371 2.855540 1.395319 3.798320 2.467786 0.000000 5.458122 1.818714 3.683669 2.825429 2.436740 2.435367 4.254556 1.390253 1.427343 0.000000 2.778166 6.840396 2.456847 2.459803 2.791053 3.797860 1.391465 4.223211 4.915308 5.062125 0.000000 4.106970 6.406085 1.345610 2.807506 2.336318 4.235395 2.422128 3.633800 5.038058 4.772420 1.433186 0.000000 2.740167 4.953153 4.680729 2.184667 3.481132 1.094354 2.794931 3.946559 2.161638 3.432278 4.176658 4.907585 0.000000 6.271712 2.952766 2.601034 3.472610 2.171134 3.944772 4.618772 1.092742 3.470234 2.183113 4.825151 3.941640 5.039118 0.000000 5.190611 2.903445 5.336823 3.454562 3.948991 2.170685 4.703869 3.446343 1.093774 2.187737 5.907282 6.115355 2.505035 4.362509 0.000000 2.924728 7.926300 3.427680 3.459159 3.882859 4.706355 2.172876 5.314694 5.909826 6.139437 1.092780 2.198345 4.913595 5.888586 6.859344 0.000000 4.967072 7.269991 2.079924 3.903577 3.319511 5.330966 3.413892 4.491509 6.098410 5.726202 2.189137 1.096092 5.992911 4.595536 7.182900 2.522196 0.000000 C9H5Cl2N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.00899999999996 AuxInfo=1/0/N:9,6,11,12,8,10,4,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s4;s5;s6;s2s8s9;s7;s3s11;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; 1.4418231 0.4128753 0.3209649 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= 4095 NPrTT= 20365 LenC2= 3721 LenP2D= 12757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.35D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1319.95066808458 -1319.92615877386 0.024509310718 -1320.02814894074 -0.101990166882 -1319.83500417214 0.193144768597 -1320.10968144046 -0.274677268312 -1320.12131909057 -0.011637650115 -1320.12326403958 -0.001944949008 -1320.12336275667 -0.000098717097 -1320.12336697907 -0.000004222392 -1320.12336825398 -0.000001274914 -1320.12346621013 -0.000097956145 -1320.12346640046 -0.000000190334 -1320.12346623919 0.000000161268 -1320.12346647369 -0.000000234498 -1320.12346647841 -0.000000004717 -1320.12346647867 -0.000000000259 -1320.12346647874 -0.000000000070 -1320.12346647875 -0.000000000015 -1320.12346647873 0.000000000018 -1320.12346648 19 1.315565530261e+03 -4.665366169485e+03 1.254762143765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255546. IVT= 84812 IEndB= 84812 NGot= 2818572288 MDV= 2760904931 LenX= 2760904931 LenY= 2760883174 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= 10731 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818571968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176073. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.89D-15 1.85D-09 XBig12= 5.04D+02 1.51D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.89D-15 1.85D-09 XBig12= 9.68D+01 1.79D+00. 51 vectors produced by pass 2 Test12= 8.89D-15 1.85D-09 XBig12= 7.80D-01 1.69D-01. 51 vectors produced by pass 3 Test12= 8.89D-15 1.85D-09 XBig12= 9.93D-04 4.70D-03. 50 vectors produced by pass 4 Test12= 8.89D-15 1.85D-09 XBig12= 2.78D-07 5.84D-05. 13 vectors produced by pass 5 Test12= 8.89D-15 1.85D-09 XBig12= 3.92D-11 1.02D-06. 2 vectors produced by pass 6 Test12= 8.89D-15 1.85D-09 XBig12= 7.28D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 269 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.033 11.226 134.617 -0.004 0.012 44.806 389.048 26.778 310.506 -0.008 0.032 65.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT437.800S 2017-04-14T10:11:10.000+02:00 -100.72749 -100.71551 -14.01926 -9.99843 -9.98681 -9.97220 -9.96210 -9.95600 -9.94265 -9.94157 -9.93993 -9.93412 -9.20648 -9.19451 -7.03218 -7.02033 -7.01865 -7.01805 -7.00661 -7.00606 -0.89156 -0.82455 -0.81911 -0.77292 -0.73378 -0.70600 -0.69259 -0.60707 -0.59109 -0.56132 -0.49864 -0.48666 -0.47931 -0.43414 -0.41944 -0.41544 -0.40013 -0.39676 -0.38810 -0.35256 -0.35067 -0.34585 -0.33146 -0.29918 -0.29224 -0.28023 -0.27209 -0.24689 -0.22904 -0.22600 -0.10854 -0.07554 -0.04261 -0.03697 -0.02564 0.01372 0.10029 0.10186 0.11094 0.12763 0.13309 0.14357 0.14570 0.16484 0.19384 0.20008 0.21425 0.23216 0.23957 0.25746 0.27336 0.28424 0.30116 0.30902 0.31295 0.32400 0.33279 0.33338 0.34132 0.34379 0.35075 0.36343 0.37871 0.39224 0.39300 0.40274 0.40774 0.42896 0.43714 0.44150 0.49261 0.50246 0.50706 0.52065 0.54937 0.58653 0.59687 0.61458 0.62311 0.63688 0.63924 0.67738 0.68287 0.68600 0.70067 0.73712 0.76113 0.77596 0.81138 0.82663 0.89780 0.90551 0.93802 0.94451 0.97779 0.98422 1.03170 1.09420 1.11299 1.14042 1.16033 1.19024 1.28668 1.34264 1.40091 1.45942 5.85556 5.86319 5.88757 5.89349 5.89827 5.91123 8.78497 8.83508 22.22496 22.43639 22.50000 22.54297 22.57346 22.62604 22.67887 22.70038 22.74785 31.52431 217.68623 217.74328 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl N C C C C C C C C C H H H H H -0.034152 -0.037520 -0.023746 0.442472 -0.039992 -0.336051 -0.173857 -0.269375 -0.222194 -0.101997 -0.169701 -0.354212 0.260185 0.291111 0.261541 0.257860 0.249629 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl N C C C C C C C C C -0.034152 -0.037520 -0.023746 0.442472 -0.039992 -0.075867 -0.173857 0.021736 0.039347 -0.101997 0.088159 -0.104583 0.00000 6.99953266e-01 -3.09133359e-01 4.60764768e-05 1.93033331e+02 1.12259959e+01 1.34617282e+02 -4.40648776e-03 1.17174829e-02 4.48063389e+01 -1.7968 -0.0023 0.0014 0.0018 6.1478 9.3311 77.4491 131.3380 157.4680 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 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 77.4428 131.3370 157.4679 226.8945 241.1718 260.2633 352.3726 373.1769 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