Gaussian 09 GINC-KIMIK2021 CBGUSER 000177898 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 297.3719999999999 0 1 AuxInfo=1/0/N:11,15,8,7,6,14,12,10,9,13,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s1s7;s2s6;s7;s3s8;s4s9s12;s5s10;s11s14;s8;s11;s15;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22744.inp" -scrdir="/scratch/" chk=000177898.chk nprocshared=4 mem=7GB #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 000177898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 6 6 6 7 7 8 8 9 10 11 11 12 14 15 9 10 12 13 14 7 8 10 9 11 12 16 13 14 15 17 13 15 18 1.7494 1.7469 1.7322 1.7427 1.732 1.4152 1.4045 1.4044 1.4043 1.4045 1.3951 1.0872 1.3951 1.3952 1.3952 1.0863 1.3917 1.3917 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 9 6 6 12 1 1 7 2 2 6 7 7 15 3 3 8 4 4 9 5 5 10 11 11 14 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 10 10 9 11 11 12 16 16 7 13 13 6 14 14 15 17 17 8 13 13 9 12 12 10 15 15 14 18 18 119.2739 119.2811 121.445 119.282 119.2739 121.4441 120.6699 121.4771 117.853 120.5383 118.7832 120.6785 121.0572 118.269 120.6738 120.6788 122.6366 116.6846 117.2336 122.7163 120.0501 120.7485 119.2059 120.0456 122.9928 116.956 120.0512 120.0412 118.9097 121.0491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 16 16 1 1 7 7 2 2 6 6 7 7 17 17 3 3 8 8 5 5 10 10 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 9 11 9 11 12 16 12 16 2 14 2 14 1 13 1 13 15 17 15 17 3 13 3 13 4 12 4 12 5 15 5 15 14 18 14 18 4 9 4 9 11 18 11 18 0.0045 -179.9953 179.9953 -0.0045 -0.0094 -179.9985 -180.0 0.011 -179.9496 0.0093 0.041 179.9999 -179.9932 0.0001 0.0066 180.0 -0.0001 -179.995 -179.9999 0.0051 -179.9885 0.0096 0.0009 179.999 0.005 179.9934 -179.9885 -0.0001 -0.0802 179.9506 179.9598 -0.0095 0.0 -179.9892 179.9952 0.006 -0.0181 179.9932 179.9839 -0.0048 -179.9663 0.0227 0.0048 179.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 103 108 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 18 18 18 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= 6786 NPrTT= 32197 LenC2= 5666 LenP2D= 17770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.09D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01980 0.01996 0.02001 0.02083 0.02089 0.02091 0.02092 0.02093 0.02093 0.02163 0.02166 0.02168 0.02169 0.02180 0.02181 0.13342 0.16002 0.16022 0.19460 0.22743 0.23758 0.24670 0.25000 0.25000 0.25000 0.25000 0.25001 0.25149 0.25269 0.27586 0.30721 0.31347 0.31512 0.32293 0.35112 0.35160 0.35271 0.38791 0.41456 0.42044 0.43769 0.44602 0.45655 0.45693 0.45895 0.46235 0.46767 0.50603 RFO step: Lambda=-3.02076345D-06. 1 2 0.00060066 0.00000030 0.00000020 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.42222 3.42339 3.41353 3.39989 3.41301 2.74452 2.69999 2.71936 2.71554 2.70566 2.62622 2.06353 2.64305 2.63640 2.63091 2.06433 2.70546 2.69449 2.06640 2.08736 2.06387 2.13195 2.05655 2.08354 2.14310 2.10176 2.09033 2.09110 2.07130 2.08281 2.12908 2.07762 2.09656 2.10901 2.10754 2.08348 2.09217 2.07003 2.09555 2.11760 2.11414 2.09502 2.07403 2.12406 2.05558 2.10355 2.09886 2.10938 2.07494 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 -3.14159 -0.00003 0.00001 3.14157 -3.14158 0.00000 0.00002 -3.14159 0.00002 3.14158 -3.14158 -0.00002 -3.14159 -0.00001 0.00001 -3.14159 0.00000 3.14158 -3.14158 0.00000 0.00001 -3.14159 -3.14156 0.00004 -0.00001 3.14157 -3.14157 0.00001 -0.00002 3.14159 3.14158 0.00001 3.14157 -0.00001 -0.00002 3.14159 0.00029 -0.00008 0.00008 -0.00072 0.00005 -0.00030 -0.00003 -0.00031 -0.00026 -0.00021 -0.00001 -0.00004 0.00017 -0.00013 0.00006 0.00000 -0.00031 -0.00006 -0.00010 0.00008 -0.00004 -0.00004 -0.00005 0.00016 -0.00011 -0.00013 -0.00002 0.00015 -0.00010 -0.00006 0.00016 0.00003 -0.00002 -0.00001 -0.00005 0.00000 0.00005 -0.00019 0.00001 0.00018 0.00031 -0.00006 -0.00024 0.00014 -0.00027 0.00013 -0.00019 0.00009 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 0.00000 0.00000 0.00000 0.00000 0.00089 0.00063 0.00084 -0.00001 0.00073 -0.00017 0.00011 -0.00005 -0.00003 0.00003 -0.00041 -0.00013 -0.00051 -0.00054 -0.00019 -0.00008 -0.00006 -0.00010 -0.00010 0.00022 -0.00041 0.00020 -0.00035 0.00024 0.00011 -0.00030 -0.00031 0.00062 -0.00019 -0.00021 0.00040 -0.00018 0.00004 0.00014 0.00008 -0.00060 0.00052 -0.00006 -0.00029 0.00035 0.00008 0.00023 -0.00031 0.00001 -0.00040 0.00040 -0.00044 0.00071 -0.00027 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00063 -0.00051 -0.00007 -0.00236 -0.00011 -0.00061 -0.00008 -0.00069 -0.00056 -0.00046 0.00024 -0.00003 0.00075 0.00004 0.00030 0.00008 -0.00055 0.00005 -0.00022 0.00023 -0.00004 -0.00019 -0.00006 0.00053 -0.00046 -0.00044 -0.00009 0.00053 -0.00036 -0.00010 0.00046 0.00024 -0.00004 -0.00019 -0.00020 0.00022 -0.00002 -0.00080 0.00015 0.00065 0.00127 -0.00043 -0.00084 0.00053 -0.00092 0.00039 -0.00049 -0.00009 0.00057 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00005 -0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00005 -0.00006 0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00152 0.00012 0.00077 -0.00237 0.00062 -0.00077 0.00002 -0.00073 -0.00059 -0.00042 -0.00016 -0.00016 0.00024 -0.00051 0.00011 0.00000 -0.00062 -0.00005 -0.00032 0.00045 -0.00045 0.00000 -0.00041 0.00077 -0.00036 -0.00074 -0.00040 0.00114 -0.00055 -0.00031 0.00086 0.00006 0.00000 -0.00006 -0.00011 -0.00039 0.00050 -0.00086 -0.00014 0.00100 0.00135 -0.00020 -0.00115 0.00054 -0.00132 0.00079 -0.00093 0.00062 0.00031 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 3.42374 3.42352 3.41430 3.39752 3.41363 2.74375 2.70001 2.71862 2.71494 2.70524 2.62605 2.06338 2.64329 2.63589 2.63102 2.06433 2.70484 2.69443 2.06608 2.08781 2.06342 2.13196 2.05613 2.08431 2.14274 2.10102 2.08993 2.09224 2.07075 2.08250 2.12993 2.07767 2.09656 2.10895 2.10742 2.08309 2.09267 2.06918 2.09541 2.11860 2.11549 2.09482 2.07288 2.12459 2.05426 2.10433 2.09793 2.11000 2.07525 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14158 0.00000 -0.00002 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14158 3.14159 0.00001 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00002 -3.14157 3.14159 0.00000 0.00000 -3.14158 3.14159 0.00000 0.00001 3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00000 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000724 0.000132 0.002645 0.000601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.943326e-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 1 2 3 4 5 6 6 6 7 7 8 8 9 10 11 11 12 14 15 9 10 12 13 14 7 8 10 9 11 12 16 13 14 15 17 13 15 18 1.811 1.8116 1.8064 1.7991 1.8061 1.4523 1.4288 1.439 1.437 1.4318 1.3897 1.092 1.3986 1.3951 1.3922 1.0924 1.4317 1.4259 1.0935 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 7 7 8 6 6 9 6 6 12 1 1 7 2 2 6 7 7 15 3 3 8 4 4 9 5 5 10 11 11 14 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 10 10 9 11 11 12 16 16 7 13 13 6 14 14 15 17 17 8 13 13 9 12 12 10 15 15 14 18 18 119.597 118.2511 122.1519 117.8314 119.3783 122.7903 120.4218 119.7671 119.8111 118.6766 119.3364 121.987 119.0386 120.124 120.8374 120.7529 119.3744 119.8727 118.6041 120.0661 121.3297 121.131 120.0359 118.833 121.6994 117.7762 120.5244 120.256 120.8586 118.8854 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 D40 D41 D42 D43 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 16 16 1 1 7 7 2 2 6 6 7 7 17 17 3 3 8 8 5 5 10 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 9 11 9 11 12 16 12 16 2 14 2 14 1 13 1 13 15 17 15 17 3 13 3 13 4 12 4 12 5 15 5 15 14 18 14 18 4 9 4 9 11 18 11 0.0002 179.9999 180.0003 0.0 0.0001 -180.0003 179.9999 -0.0005 180.0002 -0.0016 0.0004 -180.0014 180.0007 -0.0002 0.001 -179.9999 0.0009 -180.0006 180.0006 -0.0009 -180.0 -0.0003 0.0004 -180.0 0.0001 -180.0009 180.0009 -0.0001 0.0003 -179.9997 180.0022 0.0022 -0.0004 -180.0011 180.0012 0.0004 -0.001 180.0 -180.0007 0.0003 179.9988 -0.0004 -0.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.3719999999999 AuxInfo=1/0/N:11,15,8,7,6,14,12,10,9,13,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s1s7;s2s6;s7;s3s8;s4s9s12;s5s10;s11s14;s8;s11;s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.778742 0.000000 5.450035 5.384947 0.000000 3.128619 7.024920 3.178882 0.000000 6.988671 3.166900 7.868078 8.488418 0.000000 4.052918 2.748667 3.998421 4.551052 4.051024 0.000000 2.743912 4.055117 4.539342 4.041626 4.539070 1.415181 0.000000 4.537982 3.052889 2.675569 4.011674 5.202340 1.404513 2.432950 0.000000 1.749436 5.180284 4.032539 2.732988 5.943308 2.432843 1.404271 2.788807 0.000000 5.175266 1.746897 5.120601 5.955394 2.752904 1.404369 2.432916 2.450079 3.712047 0.000000 3.041559 4.535215 5.943357 5.180970 3.979796 2.432950 1.404513 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22401 0.97487 1.00909 1.09547 0.91571 1.80187 1.78405 1.80220 0.22678 0.22845 0.22740 0.91908 0.68990 0.91596 0.88360 0.56046 0.94805 0.74383 1.22402 0.97483 1.00907 1.09467 0.91521 1.80153 1.78449 1.80222 0.22682 0.22838 0.22742 0.91437 0.69579 0.91610 0.88409 0.56622 0.94936 0.74383 1.22402 0.97471 1.00943 1.09406 0.91746 1.79567 1.79038 1.80232 0.22726 0.22783 0.22744 0.84049 0.77213 0.91698 0.76228 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0.84670 -0.07621 0.03004 0.24351 1.17435 0.81403 0.75380 0.51325 0.94689 0.91894 0.76817 0.08092 0.02609 0.22244 0.50960 0.20364 0.51410 0.21251 0.51363 0.21758 0.8745 -1.1641 -0.0001 1.4560 -125.8682 -114.1342 -121.0292 -4.4746 -0.0006 0.0000 -5.5243 6.2097 -0.6854 -4.4746 -0.0006 0.0000 40.8175 -42.3448 -0.0058 24.6574 -24.4063 -0.0024 11.7076 -9.8175 0.0003 0.0020 -5151.3187 -2019.7429 -130.6114 -128.0981 -0.0191 -127.7663 -0.0024 0.0208 -0.0091 -1186.7499 -892.2955 -388.4196 -0.0039 0.0179 -31.1443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.3719999999999 AuxInfo=1/0/N:11,15,8,7,6,14,12,10,9,13,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s1s7;s2s6;s7;s3s8;s4s9s12;s5s10;s11s14;s8;s11;s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.928826 0.000000 5.578285 5.500153 0.000000 3.216283 7.172308 3.237211 0.000000 7.152403 3.253477 8.057437 8.690074 0.000000 4.142441 2.807738 4.099931 4.656577 4.145207 0.000000 2.800377 4.151234 4.656830 4.142404 4.647808 1.452339 0.000000 4.639991 3.101363 2.756448 4.106703 5.311301 1.428771 2.490061 0.000000 1.810961 5.279764 4.104044 2.791957 6.084611 2.474468 1.437001 2.829042 0.000000 5.280079 1.811582 5.262322 6.095390 2.802915 1.439022 2.481646 2.510075 3.782580 0.000000 3.105401 4.647497 6.088111 5.307331 4.081444 2.489875 1.431772 3.792349 2.518619 2.835940 0.000000 4.109001 4.487146 1.806363 2.804493 6.561338 2.446145 2.850514 1.389734 2.436639 3.773673 4.281953 0.000000 2.778072 5.434987 2.811388 1.799146 6.912623 2.857638 2.480023 2.459697 1.398641 4.296311 3.799166 1.431668 0.000000 5.417652 2.786581 6.527515 6.899254 1.806086 2.464825 2.842777 3.780293 4.279160 1.395120 2.443728 4.910910 5.134571 0.000000 4.493831 4.121263 6.880075 6.564761 2.774028 2.856980 2.454951 4.285553 3.784041 2.449518 1.392220 5.117499 4.934920 1.425860 0.000000 5.731869 2.631509 2.869332 4.956593 5.407494 2.187003 3.480492 1.091975 3.920950 2.750039 4.673050 2.152360 3.446302 4.138337 4.931028 0.000000 2.636121 5.739853 6.711691 5.392447 4.929212 3.478543 2.185794 4.671643 2.757755 3.928317 1.092396 4.925444 4.151085 3.434425 2.155599 5.627207 0.000000 5.089665 4.962488 7.962626 7.472448 2.868188 3.950204 3.451883 5.378885 4.681296 3.428128 2.166963 6.189431 5.916707 2.176039 1.093493 6.004612 2.497205 0.000000 0.5524472 0.2144829 0.1544997 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= 185 185 185 185 185 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 6786 NPrTT= 32197 LenC2= 5645 LenP2D= 17585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.28D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 185 185 185 185 185 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2681.95673422886 -2681.95685624646 -0.000122017600 -2682.15349597102 -0.196639724561 -2682.15642483583 -0.002928864808 -2682.20215349783 -0.045728662003 -2682.20371026470 -0.001556766867 -2682.20405772992 -0.000347465217 -2682.20408524110 -0.000027511180 -2682.20408800355 -0.000002762457 -2682.20422919229 -0.000141188735 -2682.20422947615 -0.000000283864 -2682.20422876495 0.000000711203 -2682.20422967002 -0.000000905067 -2682.20422967949 -0.000000009470 -2682.20422968025 -0.000000000758 -2682.20422968032 -0.000000000077 -2682.20422968032 0.000000000005 -2682.20422968036 -0.000000000037 -2682.20422968 18 2.674992242273e+03 -9.336201249504e+03 2.487522911835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329245. IVT= 136186 IEndB= 136186 NGot= 939524096 MDV= 753017440 LenX= 753017440 LenY= 752978583 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.44074300e-01 -4.57974278e-01 -3.88971606e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.006178343 -0.025782669 0.000001740 0.006050400 0.029074560 -0.000008349 -0.025015845 0.024176916 -0.000003006 -0.028567288 -0.006457550 -0.000001566 0.034819127 0.008952752 0.000004594 -0.005554261 0.014444793 0.000018856 0.002440262 -0.016922630 -0.000012473 -0.015383822 0.010283664 -0.000015250 -0.013190288 0.017650850 -0.000000225 0.019926963 -0.016546447 0.000033967 0.023167074 -0.013632602 0.000005155 0.037281729 0.007065142 0.000001099 0.002266440 -0.017199434 0.000008034 -0.017030416 0.009330927 -0.000029648 -0.017037479 -0.023466931 -0.000011749 0.003556898 0.002357608 0.000002868 -0.006318785 -0.002358472 0.000003634 0.004767636 -0.000970477 0.000002318 0.037281729 0.014106045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2682.22090793606 -2682.22094072958 -0.000032793519 -2682.22093264503 0.000008084554 -2682.22094415707 -0.000011512049 -2682.22094454220 -0.000000385128 -2682.22094458187 -0.000000039669 -2682.22094458285 -0.000000000974 -2682.22094458333 -0.000000000488 -2682.22094458341 -0.000000000078 -2682.22094458342 -0.000000000005 -2682.22094458 10 2.673888572171e+03 -9.269580993440e+03 2.454846074672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329245. IVT= 136186 IEndB= 136186 NGot= 939524096 MDV= 753017440 LenX= 753017440 LenY= 752978583 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.735962 -100.733567 -100.733566 -100.730182 -100.729656 -10.009324 -10.007837 -10.005844 -10.003301 -10.001655 -9.973087 -9.970421 -9.951717 -9.950798 -9.946808 -9.214901 -9.212476 -9.212369 -9.209088 -9.208561 -7.041042 -7.038871 -7.038562 -7.035361 -7.034739 -7.026856 -7.026190 -7.024425 -7.024317 -7.023831 -7.023311 -7.021023 -7.020572 -7.020290 -7.019788 -0.874485 -0.853697 -0.824298 -0.807623 -0.800519 -0.787314 -0.759084 -0.716636 -0.696456 -0.679970 -0.603474 -0.592262 -0.567325 -0.507415 -0.496321 -0.484964 -0.445288 -0.435062 -0.432700 -0.421949 -0.416529 -0.408108 -0.390543 -0.383941 -0.368475 -0.352164 -0.346461 -0.328185 -0.319442 -0.311248 -0.306258 -0.304739 -0.297018 -0.286281 -0.283524 -0.276765 -0.263534 -0.245951 -0.226234 -0.113973 -0.086215 -0.083069 -0.066584 -0.047940 -0.017432 -0.006797 0.003227 0.004088 0.092624 0.093711 0.126759 0.135108 0.154233 0.165134 0.180377 0.193429 0.194842 0.224727 0.229557 0.244226 0.265802 0.283242 0.285063 0.301166 0.312431 0.321605 0.324988 0.330318 0.336102 0.337787 0.343603 0.357466 0.360737 0.364681 0.371555 0.387188 0.393003 0.396155 0.404707 0.410229 0.421788 0.465219 0.477083 0.502486 0.504149 0.515645 0.530610 0.541763 0.559896 0.594464 0.598024 0.609036 0.621636 0.631266 0.634389 0.646585 0.656118 0.667595 0.685506 0.696792 0.704161 0.713447 0.714844 0.750983 0.781492 0.793827 0.801673 0.826851 0.882136 0.893770 0.922736 0.941150 0.948330 0.960031 0.975036 1.003748 1.063101 1.107410 1.115946 1.135273 1.171621 1.188365 1.222377 1.242039 1.338588 1.386637 5.824019 5.824740 5.836152 5.843496 5.854801 5.858636 5.870353 5.873850 5.876082 5.886452 5.893299 5.897809 5.904446 5.953420 5.979370 8.666601 8.779498 8.859551 8.908407 8.924916 22.178017 22.416773 22.526213 22.529884 22.553141 22.629773 22.657495 22.683488 22.724749 22.757061 217.554280 217.681671 217.773949 217.825667 217.841210 137.016800 137.016832 137.016804 137.016838 137.016850 15.955345 15.954904 15.955568 15.954794 15.955605 15.953507 15.953481 15.954454 15.952984 15.954005 21.398275 21.398335 21.398429 21.398265 21.398262 20.478768 20.478439 20.478889 20.478567 20.478682 20.497817 20.498007 20.497860 20.498002 20.497976 20.498755 20.497865 20.497768 20.498307 20.498284 1.812636 2.080965 2.462662 2.481037 2.684363 2.800004 2.223782 2.313645 2.195291 2.073280 1.818374 1.911860 1.759804 1.407021 1.553745 1.932269 1.794708 1.776492 1.936776 1.787033 1.038691 2.036562 1.814942 1.289228 1.917365 1.780248 1.600237 1.756277 1.959021 2.275284 2.271996 2.290134 2.394624 1.917569 2.557764 2.645518 2.053853 1.836983 1.707919 1.608003 1.660284 2.755104 2.720612 1.652755 2.820684 3.034195 3.016591 1.846676 1.986310 1.290823 1.467103 1.474308 1.295942 1.686104 1.217317 1.293712 1.368354 1.751893 1.277483 1.498942 1.328446 1.457901 1.787461 2.073085 1.992668 1.561196 1.506076 2.241246 2.170431 1.421599 1.709100 1.727234 2.136396 2.296396 2.380583 1.546664 1.614475 2.262339 2.188582 1.597983 1.936947 3.067392 2.577477 1.663321 2.466028 2.744281 2.928212 1.665201 2.599490 2.945587 2.972188 3.023540 3.318510 2.903735 3.193278 3.253804 3.157907 2.990642 3.182555 2.897114 3.170144 3.152887 2.791054 2.474250 2.694830 2.605535 2.820154 2.831533 3.013595 2.976168 3.092181 2.923988 2.847964 3.028333 3.176639 3.023647 3.185754 3.491996 3.630791 3.285876 3.571669 3.381766 3.650948 4.021855 3.131692 3.038047 16.523953 16.519165 16.518206 16.524917 16.515209 16.567700 16.514009 16.578618 16.512986 16.565999 16.540420 16.578837 16.581227 16.513190 16.498236 34.803030 34.857380 34.906688 34.927675 34.928833 57.409497 57.405187 57.403837 57.400312 57.412524 57.402820 57.404282 57.397005 57.391929 57.378445 561.782769 561.921483 562.023898 562.079416 562.097607 2.673888572171D+03 PT604.800S 2017-09-14T09:55:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl C C C C C 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22399 0.97507 1.00933 1.09627 0.91991 1.80179 1.78299 1.80240 0.22699 0.22883 0.22757 0.91553 0.67226 0.91633 0.90045 0.57862 0.96011 0.74385 1.22399 0.97508 1.00924 1.09625 0.91833 1.80168 1.78309 1.80242 0.22701 0.22881 0.22757 0.91388 0.67363 0.91663 0.90244 0.58126 0.96055 0.74385 1.22399 0.97495 1.00973 1.09525 0.92196 1.79423 1.79049 1.80246 0.22769 0.22814 0.22765 0.81821 0.76928 0.91623 0.76999 0.70505 0.96440 0.74385 1.22399 0.97509 1.00945 1.09829 0.91438 1.78126 1.80340 1.80237 0.22894 0.22678 0.22757 0.65077 0.93752 0.91613 0.53914 0.90813 0.95672 0.74385 1.22400 0.97490 1.00982 1.09452 0.92088 1.78149 1.80339 1.80235 0.22891 0.22692 0.22769 0.65366 0.93549 0.91458 0.54510 0.93509 0.96484 1.17432 0.81381 0.75327 0.42993 0.90161 0.91174 0.80017 -0.20191 -0.30663 0.20980 1.17432 0.81383 0.75313 0.42907 0.90136 0.91172 0.80255 -0.20619 -0.31620 0.20702 1.17432 0.81398 0.74994 0.53815 0.89672 0.95857 0.77752 0.10017 0.18460 0.22047 1.17442 0.81381 0.73418 0.73571 0.92446 0.77704 0.84789 0.05398 -0.00745 0.25347 1.17441 0.81382 0.73320 0.74053 0.92182 0.77846 0.85255 0.04146 -0.01783 0.25329 1.17436 0.81402 0.75360 0.54682 0.91322 0.94910 0.75748 0.10882 0.16069 0.23414 1.17444 0.81392 0.74006 0.68308 0.88418 0.82786 0.83689 0.00627 -0.11376 0.24529 1.17440 0.81393 0.73342 0.69946 0.78913 0.91664 0.85454 -0.03371 -0.06871 0.23942 1.17444 0.81393 0.74216 0.67520 0.77564 0.93809 0.83608 -0.06182 -0.00698 0.24364 1.17438 0.81407 0.75470 0.52716 0.94403 0.90545 0.76594 0.06880 0.03936 0.22528 0.50547 0.20385 0.50993 0.21556 0.50969 0.22384 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl C C C C C C C C C C H H H 0.017722 0.014289 0.016448 0.056236 0.012556 0.513898 0.529397 -0.414440 -0.307520 -0.291719 -0.412259 -0.098230 -0.118498 -0.130383 -0.219164 0.290683 0.274511 0.266472 0.00000 3.81321147e-01 -5.17934308e-01 1.34592828e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9692 -1.3165 0.0000 1.6348 -127.2386 -114.5890 -121.9046 -4.7301 0.0001 -0.0001 -5.9946 6.6551 -0.6605 -4.7301 0.0001 -0.0001 41.1972 -45.0847 0.0017 27.3857 -27.2494 0.0011 12.5655 -10.5975 0.0009 -0.0001 -5374.1083 -2113.2364 -132.2272 -137.0249 0.0061 -134.4190 0.0171 0.0056 0.0206 -1242.6866 -934.1292 -406.5327 0.0060 0.0023 -33.6705 0 -2682.2209446 4.721E-9 2.607E-4 -4.4568025,4.9478721,-0.4910696,-3.5167323,0.0000666,-0.0000916 C01 [X(C10H3Cl5)] 0.3813211 -0.5179343 0.0000135 @ -0.000066628 -0.000291119 -0.000000342 -0.000019431 -0.000069187 -0.000000283 -0.000019908 0.000087058 0.000000123 0.000687863 0.000235081 -0.000000405 0.000069608 -0.000089747 -0.000000451 0.000025342 -0.000242720 -0.000001436 0.000186780 0.000060037 -0.000001209 -0.000052843 0.000339395 0.000000293 0.000661211 0.000467679 0.000000782 -0.000224036 -0.000063403 0.000002812 -0.000278732 0.000120293 0.000001629 0.000089344 -0.000680385 -0.000000771 -0.001042942 -0.000005866 0.000001055 -0.000416847 0.000246625 -0.000001344 0.000424056 -0.000130535 0.000000760 0.000051664 -0.000063795 -0.000000218 -0.000008298 0.000004818 -0.000000782 -0.000066203 0.000075773 -0.000000213 297.3719999999999 AuxInfo=1/0/N:11,15,8,7,6,14,12,10,9,13,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s1s7;s2s6;s7;s3s8;s4s9s12;s5s10;s11s14;s8;s11;s15;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000177898 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H3Cl5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 297.3719999999999 0 1 AuxInfo=1/0/N:11,15,8,7,6,14,12,10,9,13,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s1s7;s2s6;s7;s3s8;s4s9s12;s5s10;s11s14;s8;s11;s15;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23090.inp" -scrdir="/scratch/" chk=000177898-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 000177898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001073 0.000257 0.004539 0.001135 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.458310e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1458.6254016744 196 432 196 74 74 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.3719999999999 AuxInfo=1/0/N:11,15,8,7,6,14,12,10,9,13,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s1s7;s2s6;s7;s3s8;s4s9s12;s5s10;s11s14;s8;s11;s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.928826 0.000000 5.578285 5.500153 0.000000 3.216283 7.172308 3.237210 0.000000 7.152403 3.253478 8.057437 8.690075 0.000000 4.142442 2.807738 4.099931 4.656577 4.145207 0.000000 2.800377 4.151233 4.656830 4.142405 4.647808 1.452339 0.000000 4.639991 3.101363 2.756449 4.106703 5.311301 1.428771 2.490061 0.000000 1.810962 5.279763 4.104043 2.791958 6.084611 2.474468 1.437001 2.829041 0.000000 5.280079 1.811582 5.262322 6.095390 2.802916 1.439022 2.481646 2.510074 3.782580 0.000000 3.105401 4.647496 6.088111 5.307332 4.081444 2.489875 1.431772 3.792349 2.518620 2.835939 0.000000 4.109000 4.487145 1.806363 2.804493 6.561338 2.446145 2.850513 1.389734 2.436639 3.773672 4.281952 0.000000 2.778072 5.434987 2.811388 1.799146 6.912623 2.857638 2.480023 2.459697 1.398641 4.296311 3.799166 1.431668 0.000000 5.417652 2.786582 6.527515 6.899253 1.806086 2.464824 2.842776 3.780293 4.279160 1.395121 2.443727 4.910909 5.134571 0.000000 4.493831 4.121264 6.880075 6.564761 2.774028 2.856980 2.454950 4.285553 3.784041 2.449518 1.392219 5.117499 4.934920 1.425860 0.000000 5.731869 2.631509 2.869332 4.956593 5.407494 2.187003 3.480491 1.091975 3.920950 2.750039 4.673050 2.152360 3.446302 4.138337 4.931029 0.000000 2.636122 5.739852 6.711691 5.392448 4.929212 3.478542 2.185794 4.671642 2.757755 3.928316 1.092396 4.925444 4.151085 3.434424 2.155598 5.627206 0.000000 5.089666 4.962487 7.962626 7.472449 2.868188 3.950205 3.451883 5.378884 4.681297 3.428128 2.166963 6.189430 5.916708 2.176038 1.093493 6.004612 2.497206 0.000000 C10H3Cl5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.3719999999999 AuxInfo=1/0/N:11,15,8,7,6,14,12,10,9,13,5,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s1s7;s2s6;s7;s3s8;s4s9s12;s5s10;s11s14;s8;s11;s15;/rC:;;;;;;;;;;;;;;;;;; 0.5524472 0.2144829 0.1544997 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= 6786 NPrTT= 32197 LenC2= 5645 LenP2D= 17585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.28D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 185 185 185 185 185 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2682.00955713027 -2682.00121281913 0.008344311144 -2682.16112960959 -0.159916790466 -2682.16967488018 -0.008545270584 -2682.21785822283 -0.048183342655 -2682.22019640946 -0.002338186630 -2682.22063519099 -0.000438781526 -2682.22066382695 -0.000028635963 -2682.22066849634 -0.000004669389 -2682.22089533407 -0.000226837730 -2682.22089565627 -0.000000322202 -2682.22089528601 0.000000370265 -2682.22089580442 -0.000000518408 -2682.22089580945 -0.000000005032 -2682.22089581002 -0.000000000575 -2682.22089581014 -0.000000000117 -2682.22089581011 0.000000000026 -2682.22089581020 -0.000000000091 -2682.22089581 18 2.673888884192e+03 -9.269581721224e+03 2.454846539548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329557. IVT= 136498 IEndB= 136498 NGot= 939524096 MDV= 753017128 LenX= 753017128 LenY= 752978271 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= 19306 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190198908. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.58D-14 1.75D-09 XBig12= 6.91D+02 1.69D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.58D-14 1.75D-09 XBig12= 9.40D+01 2.39D+00. 54 vectors produced by pass 2 Test12= 1.58D-14 1.75D-09 XBig12= 1.12D+00 1.66D-01. 54 vectors produced by pass 3 Test12= 1.58D-14 1.75D-09 XBig12= 3.29D-03 7.15D-03. 54 vectors produced by pass 4 Test12= 1.58D-14 1.75D-09 XBig12= 1.53D-06 1.73D-04. 21 vectors produced by pass 5 Test12= 1.58D-14 1.75D-09 XBig12= 3.23D-10 2.20D-06. 2 vectors produced by pass 6 Test12= 1.58D-14 1.75D-09 XBig12= 7.51D-14 2.54D-08. 2 vectors produced by pass 7 Test12= 1.58D-14 1.75D-09 XBig12= 3.48D-16 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 295 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.548 10.434 183.336 0.000 0.002 53.992 508.249 29.446 394.794 -0.001 0.006 77.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT929S 2017-09-14T10:02:06.000+02:00 -100.73596 -100.73357 -100.73356 -100.73017 -100.72966 -10.00932 -10.00783 -10.00583 -10.00329 -10.00165 -9.97307 -9.97041 -9.95171 -9.95079 -9.94680 -9.21490 -9.21247 -9.21237 -9.20907 -9.20857 -7.04104 -7.03888 -7.03856 -7.03535 -7.03475 -7.02685 -7.02619 -7.02442 -7.02432 -7.02383 -7.02332 -7.02101 -7.02058 -7.02027 -7.01980 -0.87448 -0.85369 -0.82429 -0.80762 -0.80052 -0.78731 -0.75908 -0.71663 -0.69645 -0.67997 -0.60347 -0.59226 -0.56732 -0.50741 -0.49632 -0.48496 -0.44529 -0.43506 -0.43269 -0.42194 -0.41652 -0.40810 -0.39054 -0.38394 -0.36847 -0.35216 -0.34646 -0.32819 -0.31944 -0.31124 -0.30626 -0.30474 -0.29702 -0.28628 -0.28353 -0.27676 -0.26353 -0.24595 -0.22623 -0.11397 -0.08621 -0.08306 -0.06658 -0.04793 -0.01743 -0.00679 0.00323 0.00409 0.09263 0.09373 0.12677 0.13511 0.15427 0.16515 0.18042 0.19347 0.19485 0.22481 0.22969 0.24422 0.26589 0.28325 0.28505 0.30114 0.31245 0.32169 0.32499 0.33034 0.33611 0.33779 0.34369 0.35752 0.36073 0.36467 0.37155 0.38722 0.39305 0.39616 0.40472 0.41023 0.42183 0.46520 0.47711 0.50245 0.50409 0.51564 0.53060 0.54174 0.55987 0.59447 0.59802 0.60901 0.62164 0.63126 0.63440 0.64655 0.65611 0.66754 0.68552 0.69677 0.70415 0.71344 0.71481 0.75093 0.78150 0.79379 0.80164 0.82685 0.88212 0.89375 0.92269 0.94114 0.94840 0.96000 0.97509 1.00375 1.06308 1.10743 1.11597 1.13528 1.17166 1.18840 1.22239 1.24202 1.33860 1.38664 5.82401 5.82473 5.83616 5.84351 5.85479 5.85863 5.87036 5.87386 5.87607 5.88647 5.89327 5.89781 5.90444 5.95341 5.97936 8.66660 8.77950 8.85956 8.90841 8.92492 22.17803 22.41678 22.52622 22.52989 22.55315 22.62978 22.65751 22.68350 22.72476 22.75707 217.55428 217.68167 217.77396 217.82567 217.84121 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl C C C C C C C C C C H H H 0.017681 0.014243 0.016459 0.056292 0.012573 0.514005 0.529492 -0.414408 -0.307399 -0.291568 -0.412227 -0.098163 -0.118791 -0.130587 -0.219172 0.290635 0.274470 0.266468 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 Cl Cl Cl Cl Cl C C C C C C C C C C 0.017681 0.014243 0.016459 0.056292 0.012573 0.514005 0.529492 -0.123773 -0.307399 -0.291568 -0.137757 -0.098163 -0.118791 -0.130587 0.047296 0.00000 -3.35626251e-01 -5.48548796e-01 -1.33956223e-05 2.59547701e+02 1.04340022e+01 1.83336316e+02 -3.63417224e-04 2.26322058e-03 5.39922039e+01 -6.7732 -0.0023 -0.0003 0.0016 2.6988 4.9052 52.9429 58.6991 86.0315 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 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