Gaussian 09 GINC-KIMIK2033 CBGUSER 000044090 EM64L-G09RevD.01 11-May-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 173.55539999999996 0 1 AuxInfo=1/0/N:6,7,8,9,12,11,4,5,10,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,11.1,12.1/rA:18ClO1N1C3CC3C3C3C3C3C3C2HHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s5;s3s5;s5;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2660.inp" -scrdir="/scratch/" chk=000044090.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 000044090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 1 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 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 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 10 11 12 5 6 7 11 12 13 8 14 9 15 10 16 10 17 18 1.7211 1.2273 1.1606 1.4916 1.3948 1.395 1.525 1.4821 1.0988 1.3949 1.0869 1.3949 1.0865 1.3948 1.087 1.3947 1.0871 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 11 11 12 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 2 2 5 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 7 7 11 12 13 12 13 13 8 14 14 9 15 15 10 16 16 10 17 17 8 9 9 5 18 18 120.0143 119.9834 120.0023 111.757 112.4642 109.0014 110.9877 104.3015 107.9142 119.9979 120.7726 119.2295 119.9927 121.7137 118.2861 120.0027 119.1954 120.802 120.005 119.2088 120.7859 119.9971 120.0034 119.9996 125.342 119.7809 114.8636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 3 3 12 12 5 5 2 2 -1 -2 180.5498 estimate D2E/DX2|estimate D2E/DX2 180.6603 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 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 12 12 13 13 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 17 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 12 13 11 12 13 8 14 8 14 9 15 9 15 2 18 2 18 2 18 10 16 10 16 10 17 10 17 1 9 1 9 1 8 1 8 144.3298 -90.0559 29.5753 -35.6121 90.0022 -150.3666 -179.934 0.1383 0.0079 -179.9198 179.9466 -1.0689 0.0046 178.9892 121.0398 -60.3071 -5.3838 173.2693 -121.346 57.3071 -0.0138 179.9989 179.915 -0.0723 -0.0113 179.7865 -179.0303 0.7674 179.9484 0.0071 -0.0645 179.9942 -179.9359 0.0054 0.2696 -179.7891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 108 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= 3916 NPrTT= 19970 LenC2= 3602 LenP2D= 12694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.07D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00179 0.01627 0.02133 0.02152 0.02157 0.02157 0.02158 0.02159 0.02167 0.02175 0.04263 0.05263 0.06064 0.06814 0.07285 0.09867 0.13842 0.15750 0.16008 0.16052 0.16142 0.16419 0.18494 0.19210 0.21762 0.22218 0.22264 0.23985 0.25045 0.28039 0.29730 0.33096 0.33770 0.33881 0.34517 0.35158 0.35164 0.35209 0.35482 0.42199 0.42568 0.45095 0.46284 0.46633 0.50823 0.91791 1.23595 RFO step: Lambda=-1.74645993D-08. 1 2 0.00042122 0.00000027 0.00000027 0.00000007 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 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.43819 2.34919 2.25187 2.90640 2.67617 2.67745 2.94699 2.78021 2.09705 2.66922 2.07206 2.66665 2.07037 2.66119 2.06634 2.66293 2.06633 2.11374 2.08914 2.10782 2.08456 1.87822 1.98344 1.89504 1.96018 1.84942 1.89197 2.10622 2.09935 2.07747 2.10314 2.09697 2.08299 2.07162 2.10859 2.10295 2.07513 2.10581 2.10225 2.07827 2.07924 2.12567 2.19016 2.13936 1.95332 3.14225 3.14103 1.59623 -2.50505 -0.39827 -1.48293 0.69898 2.80576 -3.08757 0.07290 -0.00758 -3.13029 3.08928 -0.06666 0.00996 3.13721 2.12808 -0.98582 -0.06770 3.10159 -2.13039 1.03890 0.00335 -3.13178 3.12629 -0.00883 -0.00805 3.13319 -3.13541 0.00582 -3.13792 -0.00145 -0.00278 3.13370 3.14026 0.00379 -0.00098 -3.13745 -0.00001 0.00002 0.00003 -0.00003 -0.00004 0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00002 0.00001 0.00003 -0.00015 -0.00008 0.00005 -0.00003 0.00005 0.00008 -0.00002 0.00002 -0.00007 0.00001 -0.00005 0.00001 0.00002 0.00001 0.00001 0.00011 -0.00012 0.00001 0.00021 -0.00003 -0.00003 0.00003 -0.00009 -0.00011 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00003 0.00001 0.00005 0.00015 0.00015 0.00033 0.00016 0.00015 0.00034 0.00017 0.00002 0.00004 0.00001 0.00003 0.00002 -0.00008 0.00002 -0.00008 0.00122 0.00113 0.00107 0.00098 0.00124 0.00115 -0.00003 0.00002 -0.00005 0.00000 -0.00003 0.00001 0.00007 0.00011 -0.00002 0.00001 -0.00007 -0.00003 0.00005 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00005 0.00002 0.00000 -0.00001 0.00007 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00005 0.00000 -0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00007 0.00005 -0.00004 -0.00004 -0.00004 0.00001 0.00001 -0.00003 0.00002 -0.00006 0.00005 0.00000 -0.00003 0.00003 0.00001 0.00004 -0.00006 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00021 -0.00028 -0.00029 -0.00026 -0.00015 -0.00015 -0.00012 0.00011 0.00008 -0.00003 -0.00005 -0.00022 -0.00005 -0.00008 0.00008 0.00032 0.00033 0.00026 0.00027 0.00035 0.00036 0.00012 0.00002 0.00014 0.00004 0.00011 0.00001 -0.00006 -0.00015 0.00002 -0.00010 0.00012 0.00001 -0.00013 -0.00002 -0.00004 0.00008 0.00000 0.00003 0.00003 -0.00015 -0.00011 0.00011 -0.00001 0.00005 0.00007 0.00005 0.00001 -0.00010 0.00001 -0.00007 0.00000 0.00006 0.00001 0.00000 0.00016 -0.00015 -0.00002 0.00021 0.00004 0.00002 0.00000 -0.00013 -0.00015 0.00001 0.00006 -0.00007 0.00002 -0.00006 0.00005 0.00000 -0.00006 0.00006 -0.00002 0.00005 -0.00003 0.00003 -0.00004 0.00001 -0.00003 0.00003 0.00001 0.00008 -0.00005 -0.00014 0.00005 -0.00010 0.00001 0.00019 0.00004 0.00013 0.00012 -0.00002 -0.00002 -0.00020 -0.00013 -0.00007 0.00001 0.00153 0.00146 0.00133 0.00126 0.00159 0.00151 0.00009 0.00004 0.00010 0.00004 0.00008 0.00003 0.00001 -0.00005 0.00000 -0.00008 0.00005 -0.00003 -0.00008 0.00000 -0.00003 0.00005 3.43819 2.34922 2.25190 2.90626 2.67605 2.67756 2.94698 2.78026 2.09712 2.66927 2.07208 2.66655 2.07038 2.66111 2.06634 2.66299 2.06634 2.11374 2.08930 2.10766 2.08454 1.87843 1.98348 1.89506 1.96018 1.84929 1.89183 2.10623 2.09940 2.07740 2.10315 2.09691 2.08304 2.07162 2.10853 2.10302 2.07511 2.10586 2.10222 2.07831 2.07919 2.12567 2.19012 2.13939 1.95333 3.14233 3.14097 1.59609 -2.50501 -0.39837 -1.48292 0.69917 2.80580 -3.08745 0.07303 -0.00760 -3.13031 3.08908 -0.06679 0.00990 3.13722 2.12961 -0.98436 -0.06637 3.10285 -2.12880 1.04042 0.00344 -3.13174 3.12639 -0.00879 -0.00797 3.13321 -3.13541 0.00578 -3.13792 -0.00153 -0.00272 3.13367 3.14018 0.00379 -0.00101 -3.13740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.002063 0.000421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.528047e-08 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 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 10 11 12 5 6 7 11 12 13 8 14 9 15 10 16 10 17 18 1.8194 1.2431 1.1916 1.538 1.4162 1.4168 1.5595 1.4712 1.1097 1.4125 1.0965 1.4111 1.0956 1.4082 1.0935 1.4092 1.0935 1.1185 -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 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 5 5 6 4 4 4 11 11 12 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 2 2 5 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 7 7 11 12 13 12 13 13 8 14 14 9 15 15 10 16 16 10 17 17 8 9 9 5 18 18 119.6989 120.7691 119.4364 107.6142 113.6426 108.5777 112.3101 105.9642 108.402 120.6776 120.2837 119.0301 120.5009 120.1475 119.3465 118.695 120.8135 120.4904 118.8962 120.6539 120.4499 119.0763 119.1314 121.7916 125.4868 122.5762 111.9172 -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 A28 3 12 5 2 -1 180.0377 -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 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 12 12 13 13 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 11 12 13 11 12 13 8 14 8 14 9 15 9 15 2 18 2 18 2 18 10 16 10 16 10 17 10 17 1 9 1 9 1 8 1 91.4571 -143.5289 -22.8192 -84.9654 40.0486 160.7582 -176.9049 4.1769 -0.4344 -179.3526 177.0027 -3.8192 0.5708 179.749 121.9298 -56.4832 -3.8788 177.7082 -122.0623 59.5247 0.1917 -179.4376 179.1232 -0.506 -0.4612 179.5184 -179.6459 0.3337 -179.7895 -0.0829 -0.159 179.5476 179.9237 0.2172 -0.0559 -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 0 173.55539999999996 AuxInfo=1/0/N:6,7,8,9,12,11,4,5,10,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,11.1,12.1/rA:18ClO1N1C3CC3C3C3C3C3C3C2HHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s5;s3s5;s5;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.597094 0.000000 7.415098 3.513872 0.000000 4.510767 3.481813 3.489480 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-0.41848 -1.10629 -0.23220 0.34170 -0.44015 0.83223 0.30981 -0.30864 -1.09353 1.24757 -2.36853 -0.33049 -0.65261 -0.10120 0.87481 -0.35521 -0.80686 -1.26331 -2.05489 -0.71570 0.78089 -0.43145 0.17760 0.12794 0.20308 -1.55114 0.00633 -0.00201 0.02444 -0.02981 -0.07061 -0.14029 -0.09416 -0.04434 0.03305 0.05633 0.00133 -0.01771 0.00212 0.01373 -0.12326 -0.00546 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 18 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|18 H 1S|2S 0.74382 1.22404 0.97440 1.00989 1.08933 0.92304 1.78356 1.80313 1.80218 0.22820 0.22705 0.22726 0.68695 0.93110 0.91755 0.52530 0.94946 0.93827 1.13256 0.85910 0.98553 0.84295 1.00891 1.28002 1.07779 0.24450 0.39246 0.30012 1.16040 0.82961 0.95350 0.72774 0.87852 0.91784 0.93428 0.19289 0.18337 0.18144 1.17431 0.81400 0.75461 0.35356 0.87933 0.88769 0.85644 -0.15551 -0.06651 -0.00243 1.17419 0.81395 0.72976 0.64459 0.90600 0.88205 0.91522 0.03199 0.04704 0.15011 1.17435 0.81403 0.75387 0.53933 0.92470 0.87280 0.83745 0.07405 0.18816 0.22461 1.17434 0.81400 0.75350 0.54722 0.93459 0.87272 0.83024 0.08211 0.18146 0.17269 1.17435 0.81405 0.75387 0.50624 0.93468 0.86932 0.82959 0.05834 0.11913 0.12938 1.17435 0.81404 0.75376 0.51030 0.92072 0.87351 0.83998 -0.01869 0.14115 0.18517 1.17437 0.81398 0.75441 0.61676 0.80736 0.91503 0.87923 -0.06057 0.12551 0.15286 1.17463 0.81386 0.79806 0.49234 0.77599 0.89571 0.81418 0.11150 0.12823 0.13587 1.17458 0.81381 0.77818 0.32671 0.82818 0.85310 0.85928 0.18528 0.19186 0.16175 0.50552 0.22715 0.51833 0.23029 0.51743 0.22445 0.51490 0.22376 0.51469 0.22369 0.51336 0.28648 3.0376 -0.9493 -3.8378 4.9857 -94.3294 -77.1345 -73.0187 2.5879 9.1126 -6.6796 -12.8352 4.3597 8.4755 2.5879 9.1126 -6.6796 -47.8673 -1.2641 -12.1463 -4.2189 5.3772 -30.4493 -29.2774 -3.7733 -12.3139 -0.3511 -3287.7243 -537.0307 -282.4869 12.4046 18.8214 23.6285 -12.9209 -25.4946 -1.9726 -656.8058 -556.7266 -124.0817 -33.3482 11.2415 20.4554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.55539999999996 AuxInfo=1/0/N:6,7,8,9,12,11,4,5,10,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,11.1,12.1/rA:18ClO1N1C3CC3C3C3C3C3C3C2HHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s5;s3s5;s5;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.635855 0.000000 7.688889 3.599859 0.000000 4.630646 3.505212 3.569509 0.000000 6.167339 2.495639 2.662861 1.538002 0.000000 4.102272 4.513719 4.819587 1.416166 2.555227 0.000000 4.103675 3.968671 3.739206 1.416848 2.569531 2.446465 0.000000 2.789928 5.649884 5.908116 2.458008 3.860689 1.412490 2.833226 0.000000 2.791457 5.220993 5.056769 2.455262 3.867758 2.829135 1.411133 2.461666 0.000000 1.819413 5.923653 5.983192 2.811245 4.348031 2.426605 2.428751 1.408239 1.409161 0.000000 6.756675 1.243140 3.560604 2.499805 1.559481 3.341849 3.294324 4.547762 4.511469 5.003983 0.000000 6.923178 2.862102 1.191637 2.518891 1.471224 3.742046 2.987503 4.919617 4.366672 5.146370 2.517626 0.000000 6.610484 3.162071 3.191565 2.164348 1.109709 2.637966 3.442677 4.041924 4.608526 4.822528 2.148342 2.103981 0.000000 4.957940 4.706349 5.164099 2.184931 2.759893 1.096489 3.443867 2.168079 3.925518 3.417859 3.466519 4.048553 2.401144 0.000000 4.960999 3.724490 3.194735 2.183344 2.780190 3.442026 1.095593 3.928787 2.169564 3.420839 3.378756 2.709806 3.802573 4.354278 0.000000 2.920023 6.522250 6.878299 3.452058 4.738615 2.184744 3.926641 1.093459 3.449483 2.177479 5.370675 5.868176 4.735558 2.504791 5.022175 0.000000 2.921484 5.856564 5.553683 3.449029 4.749370 3.922557 2.181824 3.449064 1.093456 2.177876 5.315943 5.037835 5.575873 5.018900 2.505619 4.347398 0.000000 6.533602 2.072172 4.602610 2.740638 2.232787 3.122316 3.671836 4.237720 4.659211 4.871222 1.118545 3.490089 2.510096 3.086360 4.015639 4.905228 5.538453 0.000000 1.9614774 0.3667747 0.3497423 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= 136 136 136 136 136 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 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 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 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 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 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= 3916 NPrTT= 19970 LenC2= 3592 LenP2D= 12614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.09D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 136 136 136 136 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -935.620720910501 -935.560846203466 0.059874707035 -935.752404687508 -0.191558484042 -935.787713298447 -0.035308610939 -935.820044058521 -0.032330760074 -935.824860128087 -0.004816069566 -935.825173732817 -0.000313604730 -935.825223096216 -0.000049363399 -935.825228900097 -0.000005803881 -935.825264641385 -0.000035741288 -935.825264664885 -0.000000023500 -935.825264664267 0.000000000618 -935.825264777665 -0.000000113398 -935.825264808017 -0.000000030352 -935.825264808654 -0.000000000637 -935.825264808810 -0.000000000156 -935.825264808804 0.000000000006 -935.825264808821 -0.000000000017 -935.825264809 18 9.329411690907e+02 -3.560405088662e+03 1.011988863432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19510071e+00 -3.73495933e-01 -1.50988741e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.043187449 -0.002339325 0.007750717 -0.022702902 -0.008334003 0.019568872 -0.032209158 0.041991542 0.045606635 -0.000542529 -0.001602959 -0.001936432 -0.023516488 0.007733896 0.002784695 0.002941025 0.004558076 -0.004330454 0.002552788 -0.005668850 0.006434839 0.005274478 0.011014038 -0.007560020 0.002224850 -0.009892276 0.008401206 -0.027032006 0.000830232 -0.004521538 0.008227465 -0.001189764 -0.011799764 0.033457634 -0.041720351 -0.046785550 -0.000771608 0.005364444 -0.006476655 -0.002594621 0.004058657 -0.003491654 -0.005307104 -0.003124012 0.002100408 0.004852223 0.002588613 -0.001284453 0.003771731 -0.002938645 0.002841673 0.008186772 -0.001329313 -0.007302527 0.046785550 0.016809066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -935.837794407583 -935.837841745108 -0.000047337525 -935.837842031238 -0.000000286130 -935.837842135856 -0.000000104618 -935.837842372272 -0.000000236416 -935.837842385506 -0.000000013235 -935.837842386206 -0.000000000699 -935.837842386301 -0.000000000096 -935.837842386334 -0.000000000032 -935.837842386332 0.000000000002 -935.837842386 10 9.321675452796e+02 -3.535510541956e+03 1.000018248424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 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 O O O O O O O O O O O O O O O O O O O O O O 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 -100.721107 -18.806028 -14.032741 -10.029077 -9.992001 -9.988733 -9.966116 -9.963953 -9.949050 -9.947330 -9.945564 -9.944896 -9.200097 -7.025933 -7.012148 -7.011678 -1.001033 -0.855565 -0.836087 -0.799193 -0.755761 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-0.68680 0.38049 -0.67518 0.12088 -0.22913 -0.32238 0.06367 0.70161 -0.72749 0.63544 0.22683 0.58168 -0.23131 0.25191 0.08817 0.61328 0.72715 0.74002 -0.38865 -0.54357 0.95480 -0.73927 0.76634 -0.18796 0.41010 -0.69837 -0.22344 0.23554 -0.91671 0.44223 0.63438 -0.46903 -0.40768 0.22075 -0.98538 0.51516 0.49507 0.32401 0.07220 -0.10404 0.04391 0.43103 -0.30130 1.14606 -0.09442 0.82800 -0.07413 -0.05909 0.55355 -0.10703 -1.16852 0.29493 -0.68382 0.81361 -0.43212 -0.46446 1.06586 0.78336 1.21431 0.34926 1.99089 -2.32300 -0.75537 -0.07710 -0.02057 0.65067 0.56026 -0.36299 -1.29720 -0.00958 0.01167 -0.00105 -0.06655 -0.07695 -0.13303 -0.06914 -0.07117 -0.01891 0.06334 -0.02118 -0.05186 0.01221 0.01246 -0.10760 -0.01356 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 18 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|18 H 1S|2S 0.74384 1.22401 0.97466 1.01031 1.08978 0.92792 1.78214 1.80240 1.80289 0.22883 0.22767 0.22733 0.66192 0.91528 0.92489 0.56309 0.96763 0.96165 1.13260 0.85907 0.98819 0.85036 1.00408 1.12410 1.22181 0.26249 0.30965 0.38316 1.16047 0.82957 0.95783 0.75470 0.88121 0.82451 0.99174 0.19845 0.21271 0.17419 1.17439 0.81403 0.75244 0.39970 0.86009 0.82889 0.89392 -0.15585 0.08684 -0.13752 1.17425 0.81398 0.72644 0.67329 0.88292 0.91918 0.87077 0.04052 0.10887 0.10952 1.17439 0.81406 0.75254 0.55641 0.91435 0.80905 0.88985 0.07278 0.22875 0.19639 1.17439 0.81402 0.75385 0.56480 0.92725 0.79460 0.89056 0.08924 0.19372 0.14392 1.17438 0.81409 0.75431 0.52221 0.92711 0.80494 0.88336 0.06358 0.16967 0.08234 1.17439 0.81408 0.75502 0.52607 0.91094 0.80883 0.89547 -0.01937 0.19690 0.13690 1.17452 0.81399 0.75231 0.64953 0.76142 0.85043 0.91838 -0.04514 0.17835 0.06111 1.17472 0.81394 0.80128 0.47813 0.76508 0.81150 0.87393 0.11269 0.08753 0.14589 1.17461 0.81379 0.78155 0.34315 0.83033 0.79259 0.89318 0.18604 0.22371 0.13790 0.50097 0.22420 0.51448 0.24447 0.51098 0.22488 0.51062 0.22681 0.51007 0.22656 0.50704 0.29849 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N C C C C C C C C C H H H H H H -0.036248 -0.135513 0.014607 0.483068 -0.319743 -0.408571 -0.346350 -0.195990 -0.199230 -0.114892 -0.064700 -0.176849 0.274823 0.241046 0.264132 0.262567 0.263373 0.194470 0.00000 1.03450001e+00 4.69357880e-01 -1.43032865e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6294 1.1930 -3.6355 4.6427 -96.4815 -79.3237 -72.0738 -3.5743 7.9709 -7.5922 -13.8552 3.3027 10.5525 -3.5743 7.9709 -7.5922 -56.0460 37.4197 -20.4271 -17.4251 27.8310 -30.9336 -12.9011 4.4440 -1.5795 4.9662 -3445.5386 -353.4613 -491.6940 -29.6239 38.0655 -25.3114 -24.5721 26.2001 -37.5799 -633.5439 -638.1216 -131.2678 -59.0053 -8.2190 15.4919 0 -935.8378424 4.392E-9 2.448E-5 -10.3009983,2.4554456,7.8455528,-2.6574188,5.9261353,-5.6446444 C01 [X(C9H6Cl1N1O1)] 1.0345 0.4693579 -1.4303286 @ -0.000007605 -0.000003115 0.000003762 -0.000017488 -0.000009406 0.000011231 -0.000016195 0.000008392 0.000027160 -0.000012555 0.000051412 -0.000078900 0.000038823 -0.000029956 0.000027310 -0.000040582 -0.000018771 0.000033130 0.000057033 -0.000021889 0.000037729 0.000030035 -0.000013916 0.000027158 -0.000061153 -0.000010218 0.000011232 0.000011238 0.000018662 -0.000044312 0.000011510 0.000016645 -0.000022441 0.000010160 -0.000004057 -0.000022116 -0.000007517 0.000011895 -0.000003362 0.000006760 0.000003231 -0.000004824 -0.000008556 0.000000623 -0.000002650 -0.000004429 0.000002909 -0.000004709 0.000006130 -0.000001725 0.000000028 0.000004393 -0.000000715 0.000004573 173.55539999999996 AuxInfo=1/0/N:6,7,8,9,12,11,4,5,10,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,11.1,12.1/rA:18ClO1N1C3CC3C3C3C3C3C3C2HHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s5;s3s5;s5;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000044090 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H6ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.55539999999996 0 1 AuxInfo=1/0/N:6,7,8,9,12,11,4,5,10,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,11.1,12.1/rA:18ClO1N1C3CC3C3C3C3C3C3C2HHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s5;s3s5;s5;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17123.inp" -scrdir="/scratch/" chk=000044090-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 000044090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 1 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 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| 0.000145 0.000040 0.076046 0.027272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.629360e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 667.4868831344 140 324 140 46 46 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 0 173.55539999999996 AuxInfo=1/0/N:6,7,8,9,12,11,4,5,10,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,11.1,12.1/rA:18ClO1N1C3CC3C3C3C3C3C3C2HHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s5;s3s5;s5;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.635855 0.000000 7.688889 3.599859 0.000000 4.630646 3.505213 3.569509 0.000000 6.167339 2.495640 2.662861 1.538003 0.000000 4.102273 4.513720 4.819587 1.416166 2.555227 0.000000 4.103675 3.968671 3.739205 1.416847 2.569530 2.446465 0.000000 2.789927 5.649884 5.908116 2.458008 3.860689 1.412491 2.833225 0.000000 2.791458 5.220993 5.056769 2.455262 3.867758 2.829136 1.411133 2.461666 0.000000 1.819413 5.923653 5.983192 2.811245 4.348031 2.426605 2.428751 1.408239 1.409162 0.000000 6.756674 1.243141 3.560604 2.499805 1.559481 3.341848 3.294323 4.547762 4.511469 5.003982 0.000000 6.923178 2.862102 1.191637 2.518891 1.471224 3.742045 2.987503 4.919617 4.366672 5.146370 2.517626 0.000000 6.610484 3.162071 3.191566 2.164348 1.109709 2.637966 3.442677 4.041924 4.608526 4.822528 2.148341 2.103982 0.000000 4.957940 4.706349 5.164099 2.184931 2.759894 1.096489 3.443866 2.168079 3.925518 3.417858 3.466519 4.048553 2.401144 0.000000 4.960999 3.724490 3.194736 2.183344 2.780191 3.442027 1.095594 3.928787 2.169564 3.420839 3.378756 2.709807 3.802574 4.354278 0.000000 2.920023 6.522251 6.878300 3.452058 4.738616 2.184744 3.926642 1.093460 3.449484 2.177479 5.370675 5.868176 4.735558 2.504791 5.022176 0.000000 2.921484 5.856564 5.553683 3.449029 4.749370 3.922557 2.181824 3.449063 1.093455 2.177876 5.315943 5.037835 5.575873 5.018899 2.505619 4.347398 0.000000 6.533603 2.072172 4.602610 2.740638 2.232787 3.122316 3.671835 4.237720 4.659211 4.871222 1.118544 3.490088 2.510096 3.086361 4.015639 4.905229 5.538453 0.000000 C9H6ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.55539999999996 AuxInfo=1/0/N:6,7,8,9,12,11,4,5,10,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,11.1,12.1/rA:18ClO1N1C3CC3C3C3C3C3C3C2HHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s5;s3s5;s5;s6;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;; 1.9614773 0.3667747 0.3497422 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= 3916 NPrTT= 19970 LenC2= 3592 LenP2D= 12614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.09D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -935.650306576998 -935.553271524586 0.097035052412 -935.772689100626 -0.219417576039 -935.792708352531 -0.020019251905 -935.830724317584 -0.038015965053 -935.837137840971 -0.006413523388 -935.837729806608 -0.000591965636 -935.837792894605 -0.000063087997 -935.837801879149 -0.000008984544 -935.837851743956 -0.000049864807 -935.837851666258 0.000000077699 -935.837851794671 -0.000000128413 -935.837851870591 -0.000000075920 -935.837851917069 -0.000000046478 -935.837851918469 -0.000000001399 -935.837851918772 -0.000000000303 -935.837851918791 -0.000000000019 -935.837851918792 -0.000000000001 -935.837851919 18 9.321675033328e+02 -3.535510449295e+03 1.000018210909e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 402653184 MDV= 353860506 LenX= 353860506 LenY= 353840465 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= 9870 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120487. 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= 9870 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= 7.59D-15 1.75D-09 XBig12= 3.12D+02 7.87D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.59D-15 1.75D-09 XBig12= 8.68D+01 2.52D+00. 54 vectors produced by pass 2 Test12= 7.59D-15 1.75D-09 XBig12= 9.99D-01 1.33D-01. 54 vectors produced by pass 3 Test12= 7.59D-15 1.75D-09 XBig12= 1.47D-03 5.18D-03. 46 vectors produced by pass 4 Test12= 7.59D-15 1.75D-09 XBig12= 2.36D-07 5.22D-05. 10 vectors produced by pass 5 Test12= 7.59D-15 1.75D-09 XBig12= 2.82D-11 6.48D-07. 3 vectors produced by pass 6 Test12= 7.59D-15 1.75D-09 XBig12= 4.04D-15 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 275 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.954 -6.648 93.605 -0.796 14.808 72.114 288.363 -24.003 190.812 -7.571 49.023 134.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT538.700S 2017-05-11T13:30:20.000+02:00 -100.72110 -18.80603 -14.03275 -10.02907 -9.99201 -9.98873 -9.96612 -9.96396 -9.94906 -9.94733 -9.94557 -9.94490 -9.20009 -7.02593 -7.01214 -7.01167 -1.00103 -0.85557 -0.83609 -0.79919 -0.75576 -0.71782 -0.67790 -0.59822 -0.58412 -0.56812 -0.50417 -0.48451 -0.46237 -0.44834 -0.43408 -0.42278 -0.41335 -0.40127 -0.37518 -0.37130 -0.35379 -0.34728 -0.31826 -0.31534 -0.31105 -0.30630 -0.28609 -0.26577 -0.25282 -0.23594 -0.11283 -0.07772 -0.07128 -0.03723 -0.03005 -0.02675 0.05338 0.06468 0.08069 0.08648 0.09668 0.11662 0.13078 0.13249 0.14810 0.16426 0.17559 0.19720 0.21045 0.22067 0.24367 0.25147 0.25563 0.27608 0.29040 0.30018 0.30272 0.31607 0.32553 0.33753 0.34206 0.35391 0.36024 0.37330 0.37855 0.38423 0.39598 0.40873 0.41962 0.43943 0.45226 0.46729 0.47215 0.48872 0.49052 0.50709 0.54868 0.58341 0.59838 0.60411 0.61813 0.64583 0.66438 0.67213 0.69086 0.70706 0.73136 0.75246 0.76984 0.79204 0.80078 0.84090 0.87971 0.91748 0.93084 0.95300 0.97771 1.01086 1.03120 1.05109 1.07316 1.15079 1.18527 1.26845 1.31693 1.32655 1.42839 1.60660 5.85748 5.88854 5.89219 8.78613 22.23892 22.41508 22.48558 22.50666 22.53721 22.59476 22.63533 22.66347 22.74057 31.46933 41.46844 217.68749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N C C C C C C C C C H H H H H H -0.036248 -0.135531 0.014624 0.482994 -0.319563 -0.408523 -0.346413 -0.196007 -0.199250 -0.114889 -0.064711 -0.176931 0.274787 0.241050 0.264181 0.262575 0.263385 0.194470 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N C C C C C C C C C -0.036248 -0.135531 0.014624 0.482994 -0.044776 -0.167473 -0.082232 0.066568 0.064135 -0.114889 0.129759 -0.176931 0.00000 1.00650257e+00 -1.38125954e+00 -6.44211696e-01 1.61954344e+02 -6.64840161e+00 9.36045837e+01 -7.96470704e-01 1.48084194e+01 7.21136995e+01 -4.7865 -1.6722 -0.0027 -0.0023 -0.0016 4.5896 26.2954 47.9989 81.1950 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 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 25.8603 47.9955 81.1934 121.7333 136.2307 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