Gaussian 09 GINC-KIMIK2066 CBGUSER 000021809 EM64L-G09RevD.01 26-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 414.28679999999997 0 1 AuxInfo=1/0/N:17,15,16,14,13,12,19,20,18,5,3,4,2,1,6,7,11,10,9,8/E:(2,3)(4,5)(7,8)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.2,18.2,19.2/rA:20ClClClClClClClON2N2N2C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;s8;s1s12;s2s12;s3s14;s4s13;s5s15s16;s8s9s10;s6s10s11;s7s9s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26083.inp" -scrdir="/scratch/" chk=000021809.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 000021809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 35 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 13 14 15 16 17 19 20 12 18 18 20 18 19 19 20 13 14 16 15 17 17 1.7373 1.7372 1.7419 1.7418 1.7429 1.7077 1.7082 1.3668 1.3822 1.3398 1.3427 1.3397 1.3428 1.3428 1.3429 1.3947 1.3949 1.3949 1.3949 1.395 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 18 19 8 8 13 1 1 12 2 2 12 3 3 14 4 4 13 5 5 15 8 8 9 6 6 10 7 7 9 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 18 20 19 20 13 14 14 12 16 16 12 15 15 14 17 17 13 17 17 15 16 16 9 10 10 10 11 11 9 11 11 117.4804 113.1043 113.106 113.3612 119.9986 119.9942 120.0072 118.4604 121.5413 119.9983 118.4551 121.5463 119.9986 119.6782 120.327 119.9948 119.6773 120.3197 120.0031 119.9989 120.0031 119.998 116.4424 116.4009 127.1566 116.6599 116.705 126.6351 116.6631 116.7001 126.6367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 20 20 18 18 19 19 18 18 20 20 19 19 8 8 14 14 8 8 13 13 1 1 12 12 2 2 12 12 3 3 14 14 4 4 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 18 18 18 18 20 20 18 18 19 19 19 19 20 20 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 13 14 9 10 8 10 7 11 8 9 6 11 6 10 7 9 1 16 1 16 2 15 2 15 4 17 4 17 3 17 3 17 5 16 5 16 5 15 5 15 89.9997 -90.0103 -179.9762 -0.0008 179.9672 -0.0052 179.959 0.014 -179.9707 0.0018 -179.952 -0.0064 179.9592 0.0136 -179.9628 -0.0178 -0.0043 -179.9989 -179.9944 0.011 -0.002 -179.9948 179.9881 -0.0047 0.0184 179.9906 -179.9872 -0.0149 -0.0272 -179.9902 179.9654 0.0024 0.0237 -179.9691 179.9865 -0.0063 -0.0081 179.9846 -179.9802 0.0126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 52416 LenC2= 8434 LenP2D= 25023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.59D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01927 0.02120 0.02131 0.02153 0.02156 0.02156 0.02156 0.02157 0.02158 0.02175 0.02207 0.02338 0.02448 0.02448 0.02458 0.02484 0.03087 0.15573 0.24062 0.24858 0.24992 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25169 0.25459 0.26475 0.28111 0.30085 0.31228 0.31289 0.31608 0.31753 0.34958 0.42600 0.42768 0.45537 0.46469 0.46486 0.46636 0.50214 0.50900 0.51868 0.53549 0.55193 0.56908 0.57255 0.61487 RFO step: Lambda=-1.94272344D-06. 1 2 3 0.00245077 0.00000392 0.00000000 0.00000358 0.00000140 0.00000140 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.39159 3.39159 3.39075 3.39075 3.39172 3.38275 3.37945 2.68028 2.60832 2.56889 2.55328 2.57355 2.55811 2.56072 2.57141 2.66374 2.66373 2.66861 2.66861 2.67694 2.67694 2.07014 1.97765 1.98413 1.98097 2.08662 2.08658 2.10500 2.07168 2.11979 2.09171 2.07167 2.11979 2.09171 2.09308 2.10024 2.08986 2.09309 2.10024 2.08986 2.09248 2.09248 2.09823 2.00167 2.07639 2.20512 2.03799 2.03966 2.20553 2.03839 2.03183 2.21296 1.62396 -1.62412 -3.14137 -0.00004 3.14128 -0.00003 3.13968 0.00096 -3.14139 -0.00009 -3.14000 -0.00068 3.14075 0.00143 -3.14032 -0.00159 -0.11382 3.03340 3.13541 -0.00056 0.11383 -3.03340 -3.13540 0.00056 0.00622 -3.13671 -3.14116 -0.00091 -0.00623 3.13670 3.14116 0.00090 -0.00237 3.14056 3.13788 -0.00237 0.00237 -3.14056 -3.13787 0.00238 -0.00026 -0.00026 -0.00025 -0.00025 -0.00022 0.00007 0.00003 0.00023 -0.00012 0.00008 -0.00024 -0.00009 -0.00007 -0.00011 0.00011 0.00003 0.00003 0.00012 0.00012 0.00010 0.00010 0.00005 0.00011 0.00011 -0.00005 -0.00007 -0.00006 0.00013 0.00006 0.00001 -0.00007 0.00006 0.00001 -0.00007 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00015 -0.00017 0.00001 -0.00002 0.00001 0.00008 -0.00007 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00013 -0.00007 -0.00001 0.00001 -0.00011 0.00005 0.00006 -0.00010 -0.00009 0.00011 0.00002 0.00005 0.00000 0.00003 -0.00002 -0.00004 0.00000 -0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00012 0.00013 0.00005 0.00005 0.00010 0.00083 0.00077 0.00059 -0.00017 0.00034 -0.00030 0.00017 -0.00020 -0.00015 -0.00001 -0.00023 -0.00023 -0.00018 -0.00018 -0.00019 -0.00019 -0.00033 -0.00004 0.00003 -0.00031 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00013 0.00014 -0.00028 -0.00016 -0.00012 0.00027 -0.00013 -0.00019 0.00032 0.00008 -0.00008 0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00004 0.00001 -0.00001 0.00007 -0.00003 -0.00003 0.00007 0.00005 -0.00007 -0.00043 -0.00028 -0.00026 -0.00011 0.00042 0.00027 0.00026 0.00011 0.00014 0.00014 -0.00002 -0.00001 -0.00013 -0.00014 0.00002 0.00001 -0.00013 -0.00014 -0.00013 -0.00014 0.00013 0.00014 0.00013 0.00014 -0.00118 -0.00119 -0.00124 -0.00124 -0.00111 0.00053 0.00042 0.00067 -0.00067 0.00027 -0.00085 -0.00024 -0.00048 -0.00025 0.00027 0.00004 0.00005 0.00034 0.00034 0.00028 0.00028 -0.00040 0.00048 0.00038 -0.00020 -0.00031 -0.00027 0.00073 0.00030 0.00012 -0.00042 0.00031 0.00011 -0.00042 -0.00006 0.00010 -0.00004 -0.00006 0.00010 -0.00004 -0.00010 -0.00010 0.00019 0.00005 0.00064 -0.00069 -0.00004 -0.00005 0.00011 0.00040 -0.00031 -0.00007 -0.00086 0.00083 -0.00051 0.00020 0.00085 0.00008 0.00471 -0.00237 -0.00052 0.00028 -0.00381 0.00158 0.00194 -0.00345 -0.00316 0.00390 0.00210 0.00245 0.00046 0.00081 -0.00210 -0.00245 -0.00045 -0.00081 -0.00043 0.00002 -0.00078 -0.00034 0.00042 -0.00002 0.00079 0.00034 -0.00004 -0.00032 0.00040 0.00012 0.00005 0.00033 -0.00040 -0.00012 -0.00106 -0.00106 -0.00119 -0.00119 -0.00101 0.00135 0.00119 0.00126 -0.00084 0.00061 -0.00116 -0.00007 -0.00068 -0.00040 0.00026 -0.00019 -0.00018 0.00016 0.00016 0.00009 0.00009 -0.00072 0.00044 0.00041 -0.00051 -0.00032 -0.00027 0.00073 0.00028 0.00012 -0.00041 0.00029 0.00012 -0.00041 -0.00008 0.00013 -0.00006 -0.00008 0.00013 -0.00005 -0.00010 -0.00010 0.00020 0.00018 0.00078 -0.00097 -0.00020 -0.00018 0.00037 0.00026 -0.00051 0.00025 -0.00078 0.00075 -0.00050 0.00020 0.00084 0.00008 0.00463 -0.00233 -0.00051 0.00027 -0.00374 0.00155 0.00191 -0.00338 -0.00310 0.00383 0.00168 0.00218 0.00020 0.00070 -0.00167 -0.00218 -0.00019 -0.00070 -0.00029 0.00016 -0.00081 -0.00035 0.00029 -0.00016 0.00081 0.00036 -0.00018 -0.00047 0.00027 -0.00002 0.00018 0.00047 -0.00028 0.00001 3.39053 3.39053 3.38956 3.38956 3.39070 3.38410 3.38064 2.68154 2.60748 2.56950 2.55213 2.57349 2.55743 2.56032 2.57167 2.66354 2.66355 2.66877 2.66877 2.67703 2.67703 2.06942 1.97809 1.98454 1.98046 2.08630 2.08631 2.10573 2.07196 2.11991 2.09130 2.07196 2.11991 2.09130 2.09301 2.10037 2.08981 2.09301 2.10037 2.08981 2.09238 2.09238 2.09843 2.00185 2.07717 2.20416 2.03779 2.03949 2.20591 2.03866 2.03131 2.21321 1.62319 -1.62337 3.14131 0.00016 -3.14107 0.00005 -3.13888 -0.00137 3.14128 0.00018 3.13944 0.00087 -3.14052 -0.00195 3.13976 0.00224 -0.11214 3.03558 3.13560 0.00014 0.11215 -3.03558 -3.13559 -0.00014 0.00593 -3.13655 3.14122 -0.00126 -0.00594 3.13654 -3.14122 0.00126 -0.00255 3.14009 3.13815 -0.00239 0.00255 -3.14009 -3.13815 0.00239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000091 0.007679 0.002452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.218339e-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 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 13 14 15 16 17 19 20 12 18 18 20 18 19 19 20 13 14 16 15 17 17 1.7948 1.7948 1.7943 1.7943 1.7948 1.7901 1.7883 1.4183 1.3803 1.3594 1.3511 1.3619 1.3537 1.3551 1.3607 1.4096 1.4096 1.4122 1.4122 1.4166 1.4166 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 12 18 18 19 8 8 13 1 1 12 2 2 12 3 3 14 4 4 13 5 5 15 8 8 9 6 6 10 7 7 9 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 18 20 19 20 13 14 14 12 16 16 12 15 15 14 17 17 13 17 17 15 16 16 9 10 10 10 11 11 9 11 11 118.6105 113.3111 113.6826 113.5012 119.5543 119.5525 120.6074 118.6983 121.4548 119.8461 118.6981 121.4551 119.8459 119.9248 120.3347 119.7404 119.925 120.3348 119.7402 119.8901 119.89 120.2198 114.6872 118.9685 126.3442 116.7683 116.864 126.3676 116.7914 116.4151 126.7933 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 18 18 12 12 20 20 18 18 19 19 18 18 20 20 19 19 8 8 14 14 8 8 13 13 1 1 12 12 2 2 12 12 3 3 14 14 4 4 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 12 12 18 18 18 18 20 20 18 18 19 19 19 19 20 20 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 13 14 9 10 8 10 7 11 8 9 6 11 6 10 7 9 1 16 1 16 2 15 2 15 4 17 4 17 3 17 3 17 5 16 5 16 5 15 5 93.0463 -93.055 180.0125 -0.0023 -180.018 -0.0019 -180.1096 0.0548 180.0114 -0.0053 180.0911 -0.0387 -180.0481 0.0818 180.0728 -0.0911 -6.5214 173.8012 179.6456 -0.0319 6.5217 -173.8011 -179.6451 0.0321 0.3564 -179.7205 180.0247 -0.0522 -0.3567 179.7199 -180.0247 0.0518 -0.1361 179.9408 179.7871 -0.1361 0.1358 -179.941 -179.7869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 0 414.28679999999997 AuxInfo=1/0/N:17,15,16,14,13,12,19,20,18,5,3,4,2,1,6,7,11,10,9,8/E:(2,3)(4,5)(7,8)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.2,18.2,19.2/rA:20ClClClClClClClON2N2N2C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;s8;s1s12;s2s12;s3s14;s4s13;s5s15s16;s8s9s10;s6s10s11;s7s9s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.377100 0.000000 6.268545 3.166468 0.000000 3.166283 6.268274 5.442900 0.000000 5.453032 5.453078 3.145936 3.145768 0.000000 5.643501 5.643508 6.851781 6.851204 7.379165 0.000000 6.520777 6.521472 9.319888 9.319023 10.437115 5.203071 0.000000 2.926281 2.926177 5.107052 5.106847 5.899420 4.916440 4.917421 0.000000 4.299316 4.299957 6.966600 6.965861 7.968119 4.388791 2.603676 2.314075 0.000000 3.682881 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0.44890 0.90555 0.80135 0.87874 0.23446 0.21197 0.00576 1.17432 0.81420 0.78417 0.45427 0.88432 0.80172 0.89945 0.04624 0.21617 0.22304 -0.7023 0.0002 -0.5220 0.8750 -163.7624 -157.4873 -165.2450 0.0009 -0.4013 -0.0031 -1.5975 4.6776 -3.0801 0.0009 -0.4013 -0.0031 76.8832 0.0126 26.2110 39.7900 0.0216 26.8403 16.5227 0.0022 14.0374 -0.0130 -8746.9687 -2434.4702 -1484.2153 0.0335 65.7236 -0.0814 0.0484 -100.9395 0.0208 -1839.0981 -1757.2714 -668.8213 -0.0182 -13.5573 -0.0184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.28679999999997 AuxInfo=1/0/N:17,15,16,14,13,12,19,20,18,5,3,4,2,1,6,7,11,10,9,8/E:(2,3)(4,5)(7,8)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.2,18.2,19.2/rA:20ClClClClClClClON2N2N2C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;s8;s1s12;s2s12;s3s14;s4s13;s5s15s16;s8s9s10;s6s10s11;s7s9s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.505981 0.000000 6.418546 3.243943 0.000000 3.243939 6.418552 5.571144 0.000000 5.579896 5.579901 3.217230 3.217230 0.000000 5.804689 5.802956 7.341583 7.342959 7.995704 0.000000 6.643862 6.642238 9.613632 9.614762 10.787690 5.366708 0.000000 2.994665 2.994616 5.220810 5.220840 6.024613 5.049101 4.988823 0.000000 4.355121 4.355488 7.140537 7.140308 8.175641 4.505162 2.683645 2.306607 0.000000 3.772485 3.772770 5.793087 5.792895 6.566808 2.686931 4.493291 2.362335 2.428363 0.000000 5.500900 5.500836 7.996526 7.996563 8.979923 2.689387 2.686047 4.088439 2.424765 2.417466 0.000000 2.763646 2.763642 4.094942 4.094948 4.611224 5.192553 6.280829 1.418340 3.613051 2.719559 4.951020 0.000000 1.794752 4.087152 4.624403 2.782424 4.100021 5.596317 7.061517 2.443545 4.468049 3.400973 5.636522 1.409589 0.000000 4.087153 1.794752 2.782420 4.624408 4.100023 5.595524 7.060841 2.443519 4.468211 3.401119 5.636499 1.409586 2.448915 0.000000 4.624369 2.803660 1.794307 4.111438 2.786057 6.330427 8.418422 3.732888 5.822137 4.468011 6.812396 2.441813 2.830100 1.412169 0.000000 2.803655 4.624375 4.111437 1.794307 2.786056 6.331129 8.418991 3.732907 5.822013 4.467900 6.812414 2.441817 1.412169 2.830105 2.456296 0.000000 4.115140 4.115145 2.791716 2.791717 1.794818 6.667586 9.020368 4.230543 6.391082 4.914096 7.329277 2.816410 2.446554 2.446556 1.416577 1.416578 0.000000 3.514489 3.514568 5.972477 5.972427 6.870954 3.927324 3.918763 1.380263 1.359396 1.361866 2.708724 2.406595 3.290580 3.290621 4.579496 4.579467 5.101733 0.000000 4.792759 4.793339 6.919753 6.919339 7.760059 1.790072 3.919443 3.551778 2.715090 1.353695 1.355077 4.070878 4.683835 4.684104 5.723393 5.723171 6.176966 2.273360 0.000000 5.229890 5.230679 8.007775 8.007249 9.073961 3.926601 1.788330 3.511192 1.351140 2.704994 1.360732 4.670777 5.453524 5.453865 6.762717 6.762442 7.328958 2.264335 2.271211 0.000000 0.2872483 0.1070881 0.0962676 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= 232 232 232 232 232 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 11026 NPrTT= 52416 LenC2= 8293 LenP2D= 24544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.08D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 227 230 231 231 231 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -3801.19004805804 -3801.27505865832 -0.085010600281 -3801.38946741421 -0.114408755893 -3801.40280404332 -0.013336629108 -3801.43909964173 -0.036295598410 -3801.44244101525 -0.003341373520 -3801.44281799140 -0.000376976143 -3801.44283219701 -0.000014205611 -3801.44283961827 -0.000007421267 -3801.44330277130 -0.000463153023 -3801.44330516656 -0.000002395260 -3801.44330340411 0.000001762449 -3801.44330578973 -0.000002385627 -3801.44330581040 -0.000000020663 -3801.44330581250 -0.000000002100 -3801.44330581262 -0.000000000122 -3801.44330581272 -0.000000000096 -3801.44330581268 0.000000000033 -3801.44330581 18 3.791514166110e+03 -1.410376306169e+04 3.962045433755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218270 IEndB= 218270 NGot= 402653184 MDV= 402517347 LenX= 402517347 LenY= 402451370 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.76294805e-01 7.86045346e-05 -2.05359018e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 17 17 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 0.013678037 -0.024432899 0.005380034 0.013682692 0.024479159 0.005373449 -0.012100066 0.022966093 -0.005413460 -0.012106220 -0.023013321 -0.005410268 -0.023496380 -0.000006813 -0.010572423 -0.005880609 -0.000017811 -0.040516881 0.036893167 -0.000011515 0.014607959 0.030570802 0.000030367 0.021480998 -0.002036469 -0.000004063 0.013139227 -0.004928416 -0.000009318 -0.009172251 0.006910198 -0.000067651 -0.008629579 -0.020095202 0.000107333 -0.012368866 -0.003544009 0.008928528 0.000663311 -0.003547609 -0.009058747 0.000679066 0.004341045 -0.001857863 0.002799614 0.004291954 0.001836849 0.002774550 0.003732312 0.000045747 0.001409354 -0.014192943 -0.000068651 0.013005736 0.000865198 0.000073600 0.010271760 -0.013037480 0.000080976 0.000498668 0.040516881 0.013052581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3801.46235809201 -3801.46238738194 -0.000029289925 -3801.46238519953 0.000002182413 -3801.46238816384 -0.000002964316 -3801.46238818784 -0.000000023998 -3801.46238822145 -0.000000033610 -3801.46238822331 -0.000000001858 -3801.46238822356 -0.000000000248 -3801.46238822365 -0.000000000096 -3801.46238822352 0.000000000135 -3801.46238822 10 3.790098719687e+03 -1.397019787986e+04 3.896081559685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218270 IEndB= 218270 NGot= 402653184 MDV= 402517347 LenX= 402517347 LenY= 402451370 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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 V V V V V V V V -100.752572 -100.752571 -100.749041 -100.748775 -100.748774 -100.748575 -100.746961 -18.877514 -14.077097 -14.074446 -14.074195 -10.098814 -10.081544 -10.080152 -10.041462 -10.029444 -10.028521 -10.028454 -10.027795 -10.027784 -9.231235 -9.231225 -9.227955 -9.227546 -9.227535 -9.227339 -9.225878 -7.057860 -7.057858 -7.054221 -7.054220 -7.054219 -7.054019 -7.052160 -7.043022 -7.043020 -7.042205 -7.042203 -7.040528 -7.039365 -7.039364 -7.039199 -7.038489 -7.038483 -7.038401 -7.038399 -7.038192 -7.036362 -1.080787 -1.014263 -0.915368 -0.904581 -0.893813 -0.859556 -0.844220 -0.818634 -0.817603 -0.812450 -0.805575 -0.788248 -0.730525 -0.702475 -0.671250 -0.652543 -0.607961 -0.599834 -0.581435 -0.553983 -0.532765 -0.490420 -0.483514 -0.472271 -0.453300 -0.448739 -0.444261 -0.433794 -0.420098 -0.419645 -0.399844 -0.395963 -0.387309 -0.376666 -0.370289 -0.355029 -0.329700 -0.325738 -0.325459 -0.319996 -0.316335 -0.313925 -0.311977 -0.305833 -0.303291 -0.300269 -0.299746 -0.299193 -0.284426 -0.279685 -0.274377 -0.259171 -0.255432 -0.133642 -0.124730 -0.119179 -0.102650 -0.100101 -0.063459 -0.062103 -0.048769 -0.027858 -0.018556 0.001745 0.006751 0.030354 0.050527 0.113692 0.140885 0.148383 0.160880 0.167876 0.186975 0.188057 0.193546 0.211189 0.216822 0.224583 0.231176 0.270767 0.284323 0.291957 0.293362 0.301041 0.303419 0.310135 0.316795 0.317398 0.319107 0.331167 0.331426 0.335269 0.351778 0.366210 0.366742 0.369049 0.373658 0.402667 0.427700 0.432744 0.449142 0.456947 0.475975 0.477731 0.487195 0.500753 0.515151 0.520722 0.525818 0.548196 0.554516 0.554883 0.573655 0.578799 0.592423 0.603059 0.610771 0.616165 0.636307 0.644228 0.648511 0.655609 0.668926 0.677333 0.682205 0.687416 0.689328 0.694889 0.699274 0.702234 0.721132 0.729498 0.739966 0.746635 0.761565 0.763381 0.770175 0.776845 0.820291 0.843541 0.878403 0.904735 0.921990 0.936370 0.938877 0.950113 0.965173 0.977702 0.992630 1.075691 1.108007 1.119042 1.171058 1.189295 1.202820 1.268817 1.302500 1.349804 1.401447 1.727532 5.795069 5.804495 5.823434 5.825650 5.828054 5.834148 5.840471 5.843565 5.849696 5.851408 5.857092 5.857696 5.862286 5.866741 5.868317 5.871592 5.874802 5.884285 5.887713 5.920407 5.977035 8.597695 8.746251 8.783620 8.848883 8.856820 8.898961 8.933283 22.182065 22.327189 22.358434 22.366303 22.484981 22.485674 22.592888 22.605419 22.735127 31.412550 31.442549 31.465185 41.491903 217.477054 217.644007 217.689001 217.763919 217.772823 217.820170 217.848269 137.016825 137.016828 137.016737 137.016817 137.016825 137.016824 137.016743 29.114409 22.044399 22.044891 22.044489 15.956880 15.956861 15.956698 15.955318 15.955710 15.954127 15.956549 15.954498 15.955135 21.398681 21.398656 21.398207 21.398494 21.398466 21.398444 21.398189 20.478494 20.478500 20.478239 20.478262 20.478267 20.478261 20.478194 20.498385 20.498388 20.498915 20.498916 20.497099 20.498220 20.498222 20.498187 20.499368 20.497060 20.498877 20.498899 20.498903 20.499433 2.428252 1.950108 2.145674 1.997888 2.094535 2.369205 2.499086 2.886853 2.759294 2.862631 3.025783 2.598602 2.321516 2.524439 2.260077 2.366113 2.106701 2.089147 1.771840 2.075957 1.394258 2.150935 1.283250 2.223469 2.140745 1.914110 2.194005 1.845302 2.144973 1.988932 2.076653 1.951077 1.573839 1.604057 2.182654 1.971965 2.255251 2.325475 2.262069 2.369509 2.321508 2.348364 2.474444 2.438760 2.552602 2.247599 2.262097 2.277337 2.732815 2.100809 2.107894 2.038579 2.076534 2.033258 2.116605 2.803672 1.878598 1.847641 3.153115 2.804371 2.918845 3.064177 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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0.78703 0.87904 0.05643 0.21598 0.20350 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl Cl Cl Cl O N N N C C C C C C C C C 0.069787 0.069798 0.072468 0.072469 0.078797 0.070741 0.075296 -0.211573 0.090206 0.027985 0.132044 0.761333 -0.316535 -0.316547 -0.086895 -0.086899 -0.123006 0.113754 -0.229987 -0.263235 0.00000 -5.27960118e-01 -3.60574119e-04 -1.21732537e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3419 -0.0009 -0.3094 1.3771 -165.8956 -157.6613 -166.4228 -0.0023 0.0012 -0.0016 -2.5690 5.6653 -3.0962 -0.0023 0.0012 -0.0016 60.7956 -0.0463 23.3253 38.8004 -0.0099 25.1173 18.5314 -0.0072 12.7624 0.0029 -9570.2728 -2531.2372 -1489.6190 -0.4638 139.4989 -0.6118 0.2541 -42.4497 0.2251 -1978.5075 -1885.7261 -692.9232 0.1357 6.9913 -0.1827 0 -3801.4623882 4.204E-9 1.95E-4 -1.9100183,4.2119818,-2.3019635,-0.0017226,0.0008832,-0.0012219 C01 [X(C9Cl7N3O1)] -0.5279601 -0.0003606 -0.1217325 @ -0.000145107 0.000214604 -0.000045116 -0.000146248 -0.000215352 -0.000045729 0.000130945 -0.000216044 0.000023353 0.000131276 0.000215964 0.000023348 0.000217272 0.000000209 0.000047692 0.000010948 -0.000054828 -0.000061832 0.000046238 -0.000074325 -0.000017877 0.000353895 0.000011318 -0.000022804 0.000263661 -0.000064769 -0.000268845 0.000266922 -0.000042643 0.000070133 -0.000037609 -0.000182135 -0.000176254 -0.000407663 0.000005899 -0.000141492 0.000334913 -0.000330253 0.000164502 0.000330723 0.000331292 0.000163593 -0.000206381 0.000288000 -0.000093791 -0.000206175 -0.000286367 -0.000092910 -0.000281077 -0.000000265 -0.000066638 -0.000417494 -0.000087101 0.000047116 -0.000005422 0.000207457 0.000145259 -0.000233615 0.000279337 0.000348291 414.28679999999997 AuxInfo=1/0/N:17,15,16,14,13,12,19,20,18,5,3,4,2,1,6,7,11,10,9,8/E:(2,3)(4,5)(7,8)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.2,18.2,19.2/rA:20ClClClClClClClON2N2N2C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;s8;s1s12;s2s12;s3s14;s4s13;s5s15s16;s8s9s10;s6s10s11;s7s9s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000021809 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9Cl7N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 414.28679999999997 0 1 AuxInfo=1/0/N:17,15,16,14,13,12,19,20,18,5,3,4,2,1,6,7,11,10,9,8/E:(2,3)(4,5)(7,8)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.2,18.2,19.2/rA:20ClClClClClClClON2N2N2C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;s8;s1s12;s2s12;s3s14;s4s13;s5s15s16;s8s9s10;s6s10s11;s7s9s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24168.inp" -scrdir="/scratch/" chk=000021809-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000021809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 35 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 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| 0.000421 0.000194 0.005403 0.001590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.517405e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2482.5552230557 256 564 256 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.28679999999997 AuxInfo=1/0/N:17,15,16,14,13,12,19,20,18,5,3,4,2,1,6,7,11,10,9,8/E:(2,3)(4,5)(7,8)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.2,18.2,19.2/rA:20ClClClClClClClON2N2N2C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;s8;s1s12;s2s12;s3s14;s4s13;s5s15s16;s8s9s10;s6s10s11;s7s9s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.505981 0.000000 6.418546 3.243944 0.000000 3.243938 6.418552 5.571144 0.000000 5.579895 5.579901 3.217230 3.217230 0.000000 5.804689 5.802956 7.341583 7.342959 7.995704 0.000000 6.643862 6.642238 9.613632 9.614762 10.787690 5.366708 0.000000 2.994665 2.994616 5.220811 5.220840 6.024613 5.049101 4.988823 0.000000 4.355122 4.355487 7.140537 7.140308 8.175641 4.505161 2.683644 2.306607 0.000000 3.772485 3.772769 5.793087 5.792894 6.566807 2.686931 4.493292 2.362334 2.428363 0.000000 5.500900 5.500836 7.996526 7.996563 8.979923 2.689387 2.686047 4.088439 2.424764 2.417467 0.000000 2.763646 2.763642 4.094942 4.094947 4.611223 5.192553 6.280829 1.418341 3.613052 2.719560 4.951021 0.000000 1.794751 4.087152 4.624404 2.782423 4.100021 5.596317 7.061517 2.443545 4.468049 3.400973 5.636522 1.409588 0.000000 4.087153 1.794752 2.782421 4.624408 4.100023 5.595524 7.060841 2.443520 4.468211 3.401118 5.636499 1.409587 2.448915 0.000000 4.624370 2.803660 1.794307 4.111438 2.786056 6.330428 8.418422 3.732888 5.822137 4.468011 6.812396 2.441813 2.830101 1.412169 0.000000 2.803655 4.624375 4.111438 1.794307 2.786056 6.331129 8.418992 3.732907 5.822014 4.467900 6.812414 2.441817 1.412170 2.830106 2.456297 0.000000 4.115139 4.115144 2.791716 2.791718 1.794818 6.667586 9.020368 4.230542 6.391082 4.914095 7.329277 2.816409 2.446554 2.446556 1.416577 1.416578 0.000000 3.514489 3.514568 5.972477 5.972427 6.870954 3.927325 3.918763 1.380263 1.359396 1.361867 2.708724 2.406595 3.290580 3.290621 4.579496 4.579467 5.101733 0.000000 4.792759 4.793340 6.919754 6.919339 7.760059 1.790072 3.919443 3.551779 2.715090 1.353696 1.355077 4.070879 4.683835 4.684105 5.723394 5.723172 6.176966 2.273361 0.000000 5.229890 5.230679 8.007776 8.007249 9.073961 3.926601 1.788329 3.511192 1.351139 2.704994 1.360733 4.670778 5.453524 5.453865 6.762718 6.762442 7.328958 2.264335 2.271211 0.000000 C9Cl7N3O 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 0 414.28679999999997 AuxInfo=1/0/N:17,15,16,14,13,12,19,20,18,5,3,4,2,1,6,7,11,10,9,8/E:(2,3)(4,5)(7,8)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.2,18.2,19.2/rA:20ClClClClClClClON2N2N2C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;s8;s1s12;s2s12;s3s14;s4s13;s5s15s16;s8s9s10;s6s10s11;s7s9s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.2872483 0.1070881 0.0962676 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= 11026 NPrTT= 52416 LenC2= 8293 LenP2D= 24544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.08D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 227 230 231 231 231 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -3801.22425063357 -3801.29934668968 -0.075096056114 -3801.39666887695 -0.097322187262 -3801.41257186849 -0.015902991544 -3801.45852393243 -0.045952063938 -3801.46143464366 -0.002910711234 -3801.46179977401 -0.000365130349 -3801.46181639219 -0.000016618177 -3801.46182924684 -0.000012854654 -3801.46238099222 -0.000551745382 -3801.46238290260 -0.000001910373 -3801.46238066573 0.000002236867 -3801.46238401300 -0.000003347272 -3801.46238407769 -0.000000064689 -3801.46238407968 -0.000000001990 -3801.46238407981 -0.000000000127 -3801.46238407990 -0.000000000095 -3801.46238407987 0.000000000036 -3801.46238408 18 3.790098748951e+03 -1.397019794522e+04 3.896081589137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218674 IEndB= 218674 NGot= 402653184 MDV= 402516943 LenX= 402516943 LenY= 402450966 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 63 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 63 NMatS0= 63 NMatT0= 0 NMatD0= 63 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.48D-14 1.59D-09 XBig12= 4.93D+02 1.06D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.48D-14 1.59D-09 XBig12= 1.29D+02 1.98D+00. 60 vectors produced by pass 2 Test12= 2.48D-14 1.59D-09 XBig12= 2.15D+00 2.56D-01. 60 vectors produced by pass 3 Test12= 2.48D-14 1.59D-09 XBig12= 6.00D-03 1.02D-02. 60 vectors produced by pass 4 Test12= 2.48D-14 1.59D-09 XBig12= 3.95D-06 2.42D-04. 40 vectors produced by pass 5 Test12= 2.48D-14 1.59D-09 XBig12= 2.66D-09 4.67D-06. 4 vectors produced by pass 6 Test12= 2.48D-14 1.59D-09 XBig12= 7.12D-13 1.38D-07. 3 vectors produced by pass 7 Test12= 2.48D-14 1.59D-09 XBig12= 1.99D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 347 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.012 -0.010 182.192 -31.713 -0.009 139.347 461.228 -0.021 351.904 -78.172 -0.030 282.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1820.100S 2017-04-26T02:11:47.000+02:00 -100.75257 -100.75257 -100.74904 -100.74878 -100.74877 -100.74858 -100.74696 -18.87751 -14.07710 -14.07444 -14.07420 -10.09881 -10.08154 -10.08015 -10.04146 -10.02944 -10.02852 -10.02845 -10.02779 -10.02778 -9.23123 -9.23122 -9.22795 -9.22755 -9.22754 -9.22734 -9.22588 -7.05786 -7.05786 -7.05422 -7.05422 -7.05422 -7.05402 -7.05216 -7.04302 -7.04302 -7.04220 -7.04220 -7.04053 -7.03937 -7.03936 -7.03920 -7.03849 -7.03848 -7.03840 -7.03840 -7.03819 -7.03636 -1.08079 -1.01426 -0.91537 -0.90458 -0.89381 -0.85956 -0.84422 -0.81863 -0.81760 -0.81245 -0.80558 -0.78825 -0.73052 -0.70247 -0.67125 -0.65254 -0.60796 -0.59983 -0.58143 -0.55398 -0.53277 -0.49042 -0.48351 -0.47227 -0.45330 -0.44874 -0.44426 -0.43379 -0.42010 -0.41964 -0.39984 -0.39596 -0.38731 -0.37667 -0.37029 -0.35503 -0.32970 -0.32574 -0.32546 -0.32000 -0.31633 -0.31393 -0.31198 -0.30583 -0.30329 -0.30027 -0.29975 -0.29919 -0.28443 -0.27968 -0.27438 -0.25917 -0.25543 -0.13364 -0.12473 -0.11918 -0.10265 -0.10010 -0.06346 -0.06210 -0.04877 -0.02786 -0.01856 0.00175 0.00675 0.03035 0.05053 0.11369 0.14089 0.14839 0.16088 0.16788 0.18698 0.18806 0.19355 0.21119 0.21682 0.22458 0.23118 0.27077 0.28432 0.29196 0.29337 0.30104 0.30342 0.31014 0.31679 0.31740 0.31911 0.33117 0.33143 0.33528 0.35178 0.36621 0.36674 0.36905 0.37366 0.40267 0.42770 0.43274 0.44914 0.45695 0.47598 0.47773 0.48720 0.50075 0.51515 0.52072 0.52582 0.54820 0.55452 0.55488 0.57366 0.57880 0.59242 0.60306 0.61077 0.61617 0.63631 0.64423 0.64851 0.65561 0.66893 0.67733 0.68221 0.68741 0.68933 0.69489 0.69927 0.70224 0.72114 0.72950 0.73997 0.74663 0.76156 0.76338 0.77017 0.77684 0.82029 0.84354 0.87840 0.90473 0.92199 0.93637 0.93888 0.95011 0.96517 0.97770 0.99263 1.07569 1.10801 1.11904 1.17106 1.18930 1.20282 1.26882 1.30249 1.34980 1.40145 1.72754 5.79507 5.80450 5.82344 5.82565 5.82805 5.83415 5.84047 5.84357 5.84970 5.85141 5.85709 5.85770 5.86228 5.86674 5.86832 5.87159 5.87480 5.88429 5.88771 5.92041 5.97703 8.59770 8.74625 8.78362 8.84888 8.85682 8.89896 8.93328 22.18206 22.32719 22.35843 22.36630 22.48498 22.48567 22.59289 22.60542 22.73513 31.41255 31.44255 31.46519 41.49190 217.47705 217.64401 217.68900 217.76392 217.77282 217.82017 217.84827 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl Cl Cl Cl O N N N C C C C C C C C C 0.069785 0.069795 0.072468 0.072469 0.078798 0.070744 0.075295 -0.211589 0.090208 0.027967 0.132043 0.761380 -0.316548 -0.316560 -0.086896 -0.086900 -0.123015 0.113784 -0.230000 -0.263228 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 19 20 Cl Cl Cl Cl Cl Cl Cl O N N N C C C C C C C C C 0.069785 0.069795 0.072468 0.072469 0.078798 0.070744 0.075295 -0.211589 0.090208 0.027967 0.132043 0.761380 -0.316548 -0.316560 -0.086896 -0.086900 -0.123015 0.113784 -0.230000 -0.263228 0.00000 -5.28809701e-01 1.93590656e-04 1.18011491e-01 2.69011710e+02 -1.04597720e-02 1.82192089e+02 -3.17129165e+01 -8.58315855e-03 1.39346713e+02 -2.0630 -0.0014 -0.0006 0.0017 2.6472 3.7340 10.9438 22.7140 29.4467 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 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 10.8589 22.7131 29.4439 66.8936 69.0455 89.2632 132.1320 151.4101 156.5507 166.2189 168.0536 197.8028 201.2206 204.0710 213.5459 228.3688 297.9133 318.1377 320.9070 322.7363 335.8223 357.9650 392.1670 414.3224 436.7887 548.7367 563.9020 594.3786 611.7886 627.0974 656.7908 664.3456 666.0031 720.5391 783.3797 788.1845 804.5681 826.2793 868.4520 883.9087 963.7398 1066.7980 1187.7946 1202.9943 1226.4384 1232.5957 1331.9631 1338.4503 1339.1399 1354.2915 1424.9619 1452.2307 1542.7655 1547.0240 27.2343 28.7073 27.2819 34.2255 28.8305 31.5831 16.6806 25.1545 14.4295 14.5128 15.0425 32.6613 30.6903 26.5148 34.7990 21.3648 22.5896 13.0241 18.7627 19.0401 20.1861 30.3121 22.2234 17.1817 16.6016 14.7804 12.9696 12.0912 13.0793 12.3836 13.2112 13.5279 13.1811 14.0294 12.3492 12.7611 13.3867 12.9685 13.4059 13.9131 13.5245 12.4707 12.6495 12.5418 12.4741 12.6128 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