Gaussian 09 GINC-KIMIK2132 CBGUSER 000036821 EM64L-G09RevD.01 4-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 244.9958999999999 0 1 AuxInfo=1/0/N:15,11,12,13,8,9,10,14,2,1,7,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20ClClOO1O1O1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;;s7;s1s8s9;s8;s9;s2s11s12;s3s4s8;s3;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8658.inp" -scrdir="/scratch/" chk=000036821.chk nprocshared=8 mem=31GB #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 000036821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 6 7 8 8 8 9 9 11 11 12 12 15 15 15 10 13 14 15 14 7 7 9 10 11 14 10 12 13 16 13 17 18 19 20 1.7362 1.721 1.3667 1.4316 1.2358 1.2528 1.2528 1.4239 1.395 1.3948 1.4586 1.395 1.3949 1.3947 1.0882 1.3949 1.0879 1.0941 1.0939 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 6 10 10 11 7 7 10 1 1 8 8 8 13 9 9 13 2 2 11 3 3 4 3 3 3 18 18 19 3 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 15 15 15 15 6 9 9 11 14 14 10 12 12 8 9 9 13 16 16 13 17 17 11 12 12 4 8 8 18 19 20 19 20 20 116.7059 122.3456 118.8214 118.833 120.0094 122.2341 117.7564 121.8605 118.1494 119.9901 119.7186 120.2855 119.9956 119.9944 120.1662 119.8388 120.0055 121.6389 118.3556 120.0074 119.9875 120.005 124.3079 111.4101 124.2819 110.1552 110.1625 108.1522 110.696 108.805 108.8085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 5 5 6 6 11 11 14 14 10 10 14 14 10 10 11 11 7 7 12 12 7 7 10 10 8 8 16 16 9 9 17 17 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 4 8 18 19 20 10 12 10 12 1 9 1 9 13 16 13 16 3 4 3 4 1 8 1 8 13 17 13 17 2 12 2 12 2 11 2 11 -0.0017 -179.9425 61.2794 -61.1195 -179.9243 179.9608 -0.0004 -0.0594 179.9795 -179.7907 0.0054 0.1896 179.9856 -0.0047 -179.7193 -179.9858 0.2996 -120.0652 59.994 59.9155 -120.0253 -0.1666 -179.9615 179.7938 -0.0011 179.958 -0.0188 -0.0039 -179.9807 179.979 -0.0003 -0.3054 179.7153 -179.9748 0.0046 0.0028 179.9821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 120 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= 5886 NPrTT= 29731 LenC2= 5146 LenP2D= 16944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.83D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00343 0.01271 0.01680 0.01916 0.01966 0.02120 0.02134 0.02155 0.02158 0.02171 0.02202 0.02739 0.05927 0.09549 0.09975 0.10769 0.13575 0.14469 0.15886 0.16050 0.16071 0.19601 0.21537 0.22586 0.23568 0.24797 0.25010 0.25020 0.25182 0.26273 0.28443 0.30465 0.30523 0.32023 0.34304 0.34359 0.34501 0.35042 0.35221 0.36582 0.36900 0.38921 0.41150 0.44482 0.44988 0.46127 0.48552 0.51815 0.53533 0.58214 0.76117 0.78011 0.87937 RFO step: Lambda=-1.27194544D-07. 1 2 0.00084347 0.00000038 0.00000039 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 3.39671 3.42207 2.64434 2.80465 2.35999 2.44112 2.42548 2.81923 2.69321 2.68253 2.84446 2.68190 2.66568 2.65144 2.06281 2.64889 2.06529 2.08393 2.08331 2.07571 2.01090 2.18059 2.03307 2.06879 2.08436 2.14347 2.05506 2.14587 2.00824 2.12908 2.11177 2.09962 2.06915 2.10080 2.06965 2.11269 2.06627 2.08300 2.13390 2.08370 2.08301 2.11647 2.14392 1.92278 2.21627 1.92282 1.92015 1.82681 1.90712 1.94340 1.94248 0.00802 -3.11250 1.07091 -1.03276 -3.12129 2.48379 -0.65867 -0.69702 2.44371 -3.05683 0.00697 0.11145 -3.10794 0.00386 3.13484 3.12012 -0.03209 -2.76883 0.39492 0.39902 -2.72041 -0.10007 3.11876 3.04245 -0.02191 -3.11546 0.03238 0.02527 -3.11007 3.13781 -0.00040 0.00710 -3.13111 3.13115 -0.01383 -0.01689 3.12132 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00012 0.00017 0.00003 -0.00001 0.00003 0.00004 0.00008 -0.00003 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00007 -0.00004 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00001 0.00012 0.00000 -0.00014 0.00015 0.00008 0.00006 0.00013 0.00004 0.00015 -0.00010 -0.00011 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 0.00021 -0.00020 -0.00003 0.00015 -0.00012 -0.00016 0.00014 0.00002 0.00006 -0.00003 -0.00005 0.00001 -0.00007 0.00006 0.00001 -0.00007 0.00005 0.00004 -0.00007 0.00003 -0.00013 0.00004 0.00009 -0.00005 -0.00004 -0.00006 -0.00003 0.00009 0.00008 0.00007 0.00003 -0.00004 0.00005 0.00002 -0.00070 -0.00059 -0.00056 -0.00045 0.00067 0.00036 0.00060 0.00029 -0.00002 -0.00012 0.00005 -0.00005 -0.00215 -0.00219 -0.00222 -0.00225 -0.00071 -0.00041 -0.00083 -0.00052 0.00022 0.00018 0.00033 0.00029 -0.00006 -0.00018 0.00005 -0.00008 -0.00009 0.00003 -0.00005 0.00007 -0.00003 -0.00012 -0.00011 -0.00009 0.00004 -0.00013 0.00020 -0.00001 -0.00010 0.00000 0.00008 0.00011 -0.00004 0.00001 0.00003 0.00007 0.00002 0.00001 0.00002 0.00002 0.00006 -0.00008 0.00022 -0.00016 0.00012 -0.00007 -0.00005 0.00002 0.00008 -0.00010 -0.00018 0.00022 -0.00004 -0.00002 -0.00001 0.00003 0.00016 -0.00006 -0.00010 0.00013 -0.00001 -0.00012 0.00008 0.00001 -0.00010 0.00005 0.00001 0.00005 -0.00005 -0.00003 -0.00003 -0.00010 0.00001 -0.00025 -0.00023 -0.00023 0.00123 0.00107 0.00094 0.00079 0.00010 0.00011 0.00034 0.00035 0.00004 0.00027 -0.00018 0.00004 0.00171 0.00183 0.00194 0.00206 -0.00036 -0.00035 -0.00019 -0.00019 0.00026 0.00018 0.00011 0.00003 -0.00022 -0.00013 -0.00045 -0.00036 0.00015 0.00005 0.00023 0.00013 0.00001 -0.00011 -0.00009 0.00004 0.00004 -0.00026 0.00035 0.00007 -0.00004 0.00013 0.00012 0.00027 -0.00014 -0.00009 0.00000 0.00009 0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00009 0.00044 -0.00035 0.00009 0.00008 -0.00018 -0.00013 0.00022 -0.00008 -0.00012 0.00019 -0.00009 -0.00001 -0.00008 0.00009 0.00017 -0.00012 -0.00005 0.00017 -0.00008 -0.00009 -0.00005 0.00006 -0.00001 0.00001 -0.00003 -0.00001 -0.00007 0.00006 0.00005 -0.00003 0.00004 -0.00028 -0.00017 -0.00021 0.00053 0.00048 0.00038 0.00033 0.00077 0.00047 0.00094 0.00064 0.00002 0.00014 -0.00013 -0.00001 -0.00044 -0.00036 -0.00027 -0.00020 -0.00107 -0.00076 -0.00102 -0.00071 0.00048 0.00036 0.00043 0.00032 -0.00028 -0.00031 -0.00041 -0.00044 0.00006 0.00009 0.00018 0.00021 3.39672 3.42196 2.64425 2.80468 2.36003 2.44085 2.42583 2.81930 2.69317 2.68266 2.84458 2.68217 2.66554 2.65135 2.06281 2.64899 2.06531 2.08394 2.08332 2.07570 2.01093 2.18050 2.03350 2.06844 2.08445 2.14356 2.05488 2.14574 2.00845 2.12899 2.11165 2.09981 2.06906 2.10079 2.06956 2.11279 2.06644 2.08288 2.13385 2.08387 2.08293 2.11638 2.14387 1.92284 2.21626 1.92283 1.92012 1.82680 1.90705 1.94346 1.94253 0.00798 -3.11246 1.07062 -1.03293 -3.12150 2.48432 -0.65819 -0.69663 2.44404 -3.05606 0.00744 0.11239 -3.10730 0.00389 3.13498 3.11998 -0.03210 -2.76927 0.39456 0.39874 -2.72061 -0.10115 3.11800 3.04143 -0.02261 -3.11498 0.03275 0.02570 -3.10976 3.13752 -0.00072 0.00669 -3.13155 3.13120 -0.01374 -0.01672 3.12153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000029 0.003882 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.620593e-07 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 1 2 3 3 4 5 6 7 8 8 8 9 9 11 11 12 12 15 15 15 10 13 14 15 14 7 7 9 10 11 14 10 12 13 16 13 17 18 19 20 1.7975 1.8109 1.3993 1.4842 1.2489 1.2918 1.2835 1.4919 1.4252 1.4195 1.5052 1.4192 1.4106 1.4031 1.0916 1.4017 1.0929 1.1028 1.1024 1.0984 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 5 5 6 10 10 11 7 7 10 1 1 8 8 8 13 9 9 13 2 2 11 3 3 4 3 3 3 18 18 19 3 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 15 15 15 15 6 9 9 11 14 14 10 12 12 8 9 9 13 16 16 13 17 17 11 12 12 4 8 8 18 19 20 19 20 20 115.2158 124.9389 116.4861 118.5327 119.425 122.8119 117.7462 122.9494 115.0634 121.9872 120.9957 120.2995 118.5536 120.3667 118.582 121.0484 118.3885 119.347 122.2635 119.3873 119.3475 121.2649 122.8374 110.1672 126.9829 110.1698 110.0167 104.6686 109.2702 111.3488 111.2959 -DE/DX = 0.0|-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 = 0.0|-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 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 15 15 14 14 14 5 5 6 6 11 11 14 14 10 10 14 14 10 10 11 11 7 7 12 12 7 7 10 10 8 8 16 16 9 9 17 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 14 14 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 4 8 18 19 20 10 12 10 12 1 9 1 9 13 16 13 16 3 4 3 4 1 8 1 8 13 17 13 17 2 12 2 12 2 11 2 0.4593 -178.3333 61.3584 -59.1727 -178.8369 142.3109 -37.7389 -39.9361 140.0141 -175.1434 0.3993 6.3854 -178.0719 0.2214 179.6131 178.7696 -1.8387 -158.6426 22.6275 22.862 -155.868 -5.7337 178.6916 174.3196 -1.2552 -178.5029 1.8554 1.4478 -178.1939 179.783 -0.0231 0.4065 -179.3996 179.4015 -0.7923 -0.9678 -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 0 0 244.9958999999999 AuxInfo=1/0/N:15,11,12,13,8,9,10,14,2,1,7,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20ClClOO1O1O1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;;s7;s1s8s9;s8;s9;s2s11s12;s3s4s8;s3;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.246921 0.000000 3.997032 5.385241 0.000000 3.158185 6.067951 2.301936 0.000000 4.288046 5.177007 6.849384 6.616598 0.000000 2.539127 6.250121 6.030752 5.448472 2.195117 0.000000 3.036016 5.116992 5.815029 5.469866 1.252835 1.252783 0.000000 2.713215 3.999965 2.334708 2.384366 4.721981 4.158863 3.732641 0.000000 2.720841 4.000086 4.592691 4.425727 2.305889 2.305981 1.423913 2.416107 0.000000 1.736169 4.510774 3.437175 3.103622 3.584748 2.765792 2.463821 1.394977 1.394965 0.000000 4.012071 2.703332 2.892239 3.419276 4.920568 4.960938 4.213402 1.394841 2.789985 2.416168 0.000000 4.017172 2.703219 4.899548 5.058834 2.689226 3.554199 2.418155 2.789616 1.394928 2.415998 2.415987 0.000000 4.525932 1.720992 4.200193 4.652299 4.084025 4.720016 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2.369255 2.387962 1.491875 2.445165 0.000000 1.797461 4.640037 3.702429 3.065549 3.605458 2.984418 2.557925 1.425184 1.419201 0.000000 4.121998 2.782364 2.697638 3.656798 4.970335 5.058753 4.290103 1.419534 2.800962 2.456432 0.000000 4.120734 2.780699 4.976615 5.222594 2.781738 3.523618 2.449187 2.848322 1.410616 2.474864 2.444375 0.000000 4.623428 1.810880 4.086744 4.875943 4.155230 4.716429 3.744039 2.448976 2.415556 2.829180 1.403084 1.401734 0.000000 3.182267 5.276394 1.399326 1.248853 6.127687 5.435009 5.129270 1.505225 3.850754 2.573280 2.504057 4.351877 3.804138 0.000000 5.419140 6.562614 1.484156 2.724683 8.435589 7.865418 7.518233 3.754662 6.184371 4.973719 4.160646 6.446051 5.555231 2.435242 0.000000 4.974513 2.926163 2.305942 3.872447 6.034420 6.130091 5.381604 2.165482 3.892503 3.437928 1.091593 3.436063 2.177178 2.669059 3.649125 0.000000 4.959753 2.946310 6.037726 6.299011 2.479184 3.745099 2.609148 3.940824 2.166892 3.453724 3.445422 1.092906 2.189718 5.444706 7.513972 4.355248 0.000000 5.654643 6.956206 2.132481 2.725237 8.836713 8.037975 7.821821 4.103129 6.515618 5.280973 4.551674 6.816077 5.944334 2.733537 1.102767 4.050801 7.888939 0.000000 5.244709 7.291807 2.130306 2.688237 8.572025 7.932412 7.653045 4.108958 6.427884 5.131003 4.765188 6.869842 6.135428 2.715105 1.102438 4.426570 7.945463 1.798305 0.000000 6.358276 6.629990 2.057881 3.789632 9.065252 8.701591 8.239348 4.439132 6.846722 5.746489 4.547900 6.924233 5.886061 3.314235 1.098417 3.826976 7.949632 1.817841 1.816997 0.000000 0.5008721 0.3941202 0.2257940 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= 168 168 168 168 168 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 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 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 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 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 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 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= 5886 NPrTT= 29731 LenC2= 5112 LenP2D= 16720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.61D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 167 167 167 168 168 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1582.14243142075 -1581.58604621818 0.556385202577 -1579.94621419990 1.639832018280 -1582.28902587629 -2.342811676393 -1582.46711764582 -0.178091769530 -1582.46542971121 0.001687934604 -1582.50234715776 -0.036917446542 -1582.51858891231 -0.016241754551 -1582.52110996558 -0.002521053273 -1582.52123376637 -0.000123800791 -1582.52125758736 -0.000023820991 -1582.52126324801 -0.000005660642 -1582.52126693332 -0.000003685319 -1582.52129754816 -0.000030614836 -1582.52129717051 0.000000377646 -1582.52129755930 -0.000000388782 -1582.52129771511 -0.000000155818 -1582.52129797160 -0.000000256487 -1582.52129800541 -0.000000033804 -1582.52129800718 -0.000000001777 -1582.52129800724 -0.000000000054 -1582.52129800726 -0.000000000025 -1582.52129801 22 1.578373709866e+03 -6.136163419296e+03 1.775772679012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200186. IVT= 113982 IEndB= 113982 NGot= 4160749568 MDV= 4039321911 LenX= 4039321911 LenY= 4039290494 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81816460e+00 -1.24190242e+00 4.67559194e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.029386769 0.030956211 -0.000632035 0.005156730 -0.040622791 -0.000240727 0.013916115 -0.016970419 0.015398342 -0.011685738 0.013889754 -0.016764337 0.044777612 -0.031564126 0.003267327 0.007750832 0.045143373 0.001350735 0.003541707 0.004102706 0.000425093 0.006781673 -0.012469630 0.005178206 -0.013776672 -0.020567072 -0.001773970 0.001414172 0.002694799 -0.002317375 -0.005734817 -0.008768220 0.000282031 0.007191776 -0.016473814 0.000619632 -0.000535756 0.030345893 -0.000917750 -0.004802526 0.007678938 -0.002935987 -0.023082955 0.005410779 0.002136869 -0.003847276 -0.001426905 0.001011271 0.005690185 0.004322116 0.000537417 -0.003925585 0.001792479 -0.006378114 -0.001882844 0.006452837 -0.003122523 0.002440134 -0.003926908 0.004875897 0.045143373 0.014759140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1582.54826611815 -1582.54833392748 -0.000067809327 -1582.54833342754 0.000000499936 -1582.54833297602 0.000000451520 -1582.54833425787 -0.000001281851 -1582.54833463601 -0.000000378137 -1582.54833464258 -0.000000006569 -1582.54833464302 -0.000000000439 -1582.54833464303 -0.000000000017 -1582.54833464305 -0.000000000015 -1582.54833464 10 1.577127566589e+03 -6.072817743047e+03 1.744978894167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200186. IVT= 113982 IEndB= 113982 NGot= 4160749568 MDV= 4039321911 LenX= 4039321911 LenY= 4039290494 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= 15576 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 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 -100.737332 -100.736512 -18.834788 -18.824740 -18.821805 -18.789414 -14.234136 -10.062207 -10.025327 -10.013732 -10.011572 -9.986046 -9.975029 -9.971180 -9.969205 -9.216248 -9.215333 -7.042361 -7.042035 -7.028144 -7.027660 -7.027462 -7.025821 -1.133653 -1.037093 -0.978487 -0.959429 -0.872930 -0.832226 -0.792949 -0.778242 -0.718144 -0.686749 -0.670420 -0.624116 -0.567642 -0.541996 -0.513921 -0.502134 -0.487615 -0.482838 -0.475578 -0.454102 -0.447949 -0.432795 -0.428018 -0.408473 -0.405714 -0.393079 -0.384255 -0.376793 -0.352116 -0.332946 -0.309872 -0.304367 -0.301089 -0.293335 -0.285479 -0.281970 -0.273316 -0.257260 -0.254091 -0.248062 -0.156126 -0.124436 -0.087006 -0.054401 -0.044815 -0.040497 0.019121 0.048944 0.054440 0.075579 0.114870 0.117275 0.118876 0.140251 0.154349 0.156286 0.160980 0.172061 0.195409 0.202206 0.204953 0.222210 0.229188 0.240521 0.247018 0.263662 0.273797 0.283421 0.296751 0.303542 0.311814 0.318910 0.333312 0.338363 0.341918 0.344803 0.366663 0.377004 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|19 H 1S|2S|20 H 1S|2S 0.74387 1.22396 0.97535 1.00898 1.10404 0.91525 1.80485 1.78000 1.80191 0.22630 0.22904 0.22730 0.95966 0.63492 0.91310 0.90979 0.51327 0.93236 0.74385 1.22400 0.97487 1.00994 1.09323 0.92806 1.80356 1.78114 1.80254 0.22696 0.22889 0.22767 0.93679 0.64975 0.91692 0.95614 0.53912 0.96830 1.13240 0.85929 0.95083 0.89592 0.98811 1.19204 1.23382 0.18850 0.39934 0.44906 1.13256 0.85909 0.98037 0.86133 1.28745 1.05567 1.02360 0.41205 0.23792 0.35390 1.13279 0.85879 0.99416 0.93153 1.06943 1.18175 1.02709 0.28786 0.38106 0.31923 1.13280 0.85875 0.99751 0.92833 1.35006 0.94085 0.98285 0.43428 0.23911 0.29247 1.15966 0.83051 0.89243 0.65254 0.98499 0.96726 0.95801 0.17561 0.17684 0.20276 1.17433 0.81390 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0.250488 0.238785 0.00000 -1.78872892e+00 -1.22388077e+00 3.18754696e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5465 -3.1108 0.8102 5.5681 -94.7856 -106.5650 -100.1046 -2.3498 -3.6597 4.5629 5.6995 -6.0799 0.3804 -2.3498 -3.6597 4.5629 -158.2185 16.8109 -13.1590 -2.6035 -28.8701 4.0078 -8.5339 7.4508 5.3768 0.2520 -2805.0771 -2237.7101 -170.0238 -43.0481 -22.7061 38.1043 68.0120 74.7190 54.0501 -926.7268 -533.2682 -411.6600 48.3740 26.2749 4.3147 0 -1582.5483346 5.872E-9 5.335E-5 4.2374463,-4.5202911,0.2828448,-1.7469898,-2.7208912,3.3923863 C01 [X(C8H5Cl2N1O4)] -1.7887289 -1.2238808 0.3187547 @ -0.000020105 0.000005565 0.000018861 0.000012202 0.000015422 0.000005798 0.000002961 0.000022419 -0.000004855 -0.000011669 0.000011038 -0.000004695 -0.000064451 0.000071777 -0.000080403 0.000002996 0.000136256 -0.000112515 0.000095648 -0.000204221 0.000193195 0.000060229 0.000039530 0.000007077 0.000059720 -0.000074139 -0.000031517 -0.000049969 0.000042334 -0.000017237 0.000021977 -0.000039059 0.000016255 -0.000026583 0.000051254 0.000008753 -0.000047569 -0.000044966 -0.000003559 -0.000040397 -0.000032741 0.000004193 0.000008736 -0.000023691 0.000004629 -0.000005606 0.000006145 -0.000007974 0.000005724 0.000006629 0.000001587 -0.000004337 0.000006734 -0.000000270 -0.000000797 0.000006277 -0.000000154 0.000001290 -0.000002564 0.000002831 244.9958999999999 AuxInfo=1/0/N:15,11,12,13,8,9,10,14,2,1,7,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20ClClOO1O1O1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;;s7;s1s8s9;s8;s9;s2s11s12;s3s4s8;s3;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000036821 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H5Cl2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.9958999999999 0 1 AuxInfo=1/0/N:15,11,12,13,8,9,10,14,2,1,7,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20ClClOO1O1O1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;;s7;s1s8s9;s8;s9;s2s11s12;s3s4s8;s3;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13427.inp" -scrdir="/scratch/" chk=000036821-Freq.chk nprocshared=8 mem=31GB #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 000036821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000057 0.025598 0.007483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.122551e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.1629233215 176 404 176 63 63 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 0 244.9958999999999 AuxInfo=1/0/N:15,11,12,13,8,9,10,14,2,1,7,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20ClClOO1O1O1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;;s7;s1s8s9;s8;s9;s2s11s12;s3s4s8;s3;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.433705 0.000000 4.497206 5.190075 0.000000 2.982174 6.427951 2.326584 0.000000 4.265571 5.336115 7.055674 6.639788 0.000000 2.964655 6.264996 6.663875 5.551982 2.283681 0.000000 3.154878 5.221359 6.192911 5.523832 1.291784 1.283508 0.000000 2.810773 4.112276 2.382467 2.467191 4.762449 4.358870 3.840150 0.000000 2.796250 4.087827 4.802368 4.459928 2.369254 2.387961 1.491874 2.445165 0.000000 1.797461 4.640037 3.702429 3.065550 3.605458 2.984418 2.557925 1.425184 1.419201 0.000000 4.121998 2.782364 2.697637 3.656798 4.970335 5.058753 4.290104 1.419533 2.800962 2.456432 0.000000 4.120735 2.780699 4.976615 5.222595 2.781738 3.523618 2.449187 2.848322 1.410617 2.474864 2.444376 0.000000 4.623428 1.810880 4.086743 4.875943 4.155230 4.716429 3.744040 2.448976 2.415556 2.829180 1.403084 1.401735 0.000000 3.182267 5.276394 1.399326 1.248853 6.127686 5.435008 5.129270 1.505225 3.850754 2.573279 2.504057 4.351877 3.804137 0.000000 5.419140 6.562614 1.484156 2.724682 8.435589 7.865418 7.518233 3.754661 6.184372 4.973718 4.160645 6.446051 5.555230 2.435243 0.000000 4.974514 2.926163 2.305942 3.872447 6.034420 6.130091 5.381604 2.165482 3.892504 3.437928 1.091593 3.436063 2.177177 2.669060 3.649126 0.000000 4.959754 2.946310 6.037726 6.299011 2.479185 3.745099 2.609149 3.940824 2.166892 3.453724 3.445422 1.092905 2.189719 5.444706 7.513971 4.355248 0.000000 5.654643 6.956206 2.132481 2.725237 8.836712 8.037975 7.821821 4.103128 6.515619 5.280973 4.551674 6.816077 5.944334 2.733538 1.102767 4.050801 7.888939 0.000000 5.244709 7.291807 2.130307 2.688237 8.572025 7.932412 7.653045 4.108959 6.427885 5.131004 4.765189 6.869842 6.135428 2.715106 1.102438 4.426571 7.945463 1.798305 0.000000 6.358277 6.629990 2.057882 3.789632 9.065252 8.701592 8.239349 4.439133 6.846723 5.746489 4.547900 6.924233 5.886061 3.314236 1.098418 3.826977 7.949632 1.817841 1.816998 0.000000 C8H5Cl2NO4 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 0 244.9958999999999 AuxInfo=1/0/N:15,11,12,13,8,9,10,14,2,1,7,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20ClClOO1O1O1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;;s7;s1s8s9;s8;s9;s2s11s12;s3s4s8;s3;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.5008721 0.3941202 0.2257940 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= 5886 NPrTT= 29731 LenC2= 5112 LenP2D= 16720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.61D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 167 167 167 168 168 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1582.15499509220 -1581.46321035816 0.691784734041 -1580.01023897966 1.452971378502 -1582.28339772184 -2.273158742184 -1582.49163692258 -0.208239200735 -1582.49684366789 -0.005206745313 -1582.52303549414 -0.026191826251 -1582.54570838999 -0.022672895856 -1582.54795894313 -0.002250553138 -1582.54818191952 -0.000222976390 -1582.54828127373 -0.000099354207 -1582.54830856647 -0.000027292742 -1582.54832265846 -0.000014091993 -1582.54832484780 -0.000002189337 -1582.54832967791 -0.000004830104 -1582.54832978167 -0.000000103760 -1582.54832962445 0.000000157221 -1582.54832996137 -0.000000336920 -1582.54832999817 -0.000000036801 -1582.54833000375 -0.000000005581 -1582.54833000397 -0.000000000222 -1582.54833000397 0.000000000001 -1582.54833000395 0.000000000019 -1582.54833000 23 1.577127449933e+03 -6.072817245540e+03 1.744978542281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200470. IVT= 114266 IEndB= 114266 NGot= 4160749568 MDV= 4039321627 LenX= 4039321627 LenY= 4039290210 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= 15576 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= 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= 4160749188 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124092483. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.13D-14 1.59D-09 XBig12= 4.62D+02 7.81D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.13D-14 1.59D-09 XBig12= 2.38D+02 2.88D+00. 60 vectors produced by pass 2 Test12= 1.13D-14 1.59D-09 XBig12= 1.50D+00 2.51D-01. 60 vectors produced by pass 3 Test12= 1.13D-14 1.59D-09 XBig12= 4.51D-03 9.31D-03. 56 vectors produced by pass 4 Test12= 1.13D-14 1.59D-09 XBig12= 1.46D-06 9.86D-05. 19 vectors produced by pass 5 Test12= 1.13D-14 1.59D-09 XBig12= 2.44D-10 1.56D-06. 3 vectors produced by pass 6 Test12= 1.13D-14 1.59D-09 XBig12= 4.21D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 318 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.355 -1.466 170.867 -3.604 5.721 60.626 300.249 -21.007 395.488 -27.019 49.738 121.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT642.100S Thu May 4 20:30:57 2017 -100.73734 -100.73653 -18.83479 -18.82474 -18.82180 -18.78941 -14.23413 -10.06221 -10.02534 -10.01373 -10.01157 -9.98605 -9.97503 -9.97118 -9.96921 -9.21626 -9.21535 -7.04237 -7.04205 -7.02815 -7.02767 -7.02748 -7.02583 -1.13365 -1.03709 -0.97849 -0.95943 -0.87293 -0.83223 -0.79295 -0.77824 -0.71815 -0.68675 -0.67042 -0.62412 -0.56764 -0.54200 -0.51392 -0.50213 -0.48762 -0.48284 -0.47558 -0.45410 -0.44795 -0.43280 -0.42802 -0.40847 -0.40572 -0.39308 -0.38426 -0.37679 -0.35212 -0.33295 -0.30988 -0.30437 -0.30109 -0.29334 -0.28548 -0.28197 -0.27331 -0.25726 -0.25409 -0.24806 -0.15613 -0.12444 -0.08701 -0.05440 -0.04482 -0.04050 0.01912 0.04894 0.05444 0.07559 0.11487 0.11727 0.11888 0.14025 0.15435 0.15629 0.16098 0.17206 0.19541 0.20221 0.20494 0.22220 0.22919 0.24053 0.24702 0.26366 0.27378 0.28343 0.29676 0.30354 0.31181 0.31892 0.33332 0.33837 0.34193 0.34480 0.36665 0.37701 0.39428 0.40507 0.42591 0.45152 0.46837 0.47365 0.48838 0.49955 0.50512 0.51653 0.52948 0.55589 0.57832 0.58918 0.60602 0.64139 0.64758 0.66230 0.66430 0.67042 0.67899 0.68723 0.70341 0.73909 0.75067 0.76159 0.78458 0.79241 0.81006 0.81970 0.83949 0.85239 0.88660 0.90382 0.93535 0.94759 0.97023 1.00437 1.02598 1.04779 1.06477 1.08325 1.12134 1.18063 1.19177 1.23913 1.31822 1.36704 1.53303 1.63261 1.67432 1.70640 5.84366 5.85999 5.87656 5.87801 5.88322 5.92213 8.78365 8.84057 22.19086 22.45516 22.48262 22.49798 22.55844 22.61781 22.63813 22.72784 31.30512 41.42962 41.47324 41.51299 41.52407 217.68813 217.74937 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 O O O O N C C C C C C C C H H H H H 0.096059 -0.011766 -0.289328 -0.203971 -0.183701 -0.157011 -0.000610 0.403903 0.559570 -0.542886 -0.296275 -0.327205 -0.086299 0.181482 -0.494370 0.307343 0.307698 0.248091 0.250485 0.238789 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 O O O O N C C C C C C C C 0.096059 -0.011766 -0.289328 -0.203971 -0.183701 -0.157011 -0.000610 0.403903 0.559570 -0.542886 0.011068 -0.019507 -0.086299 0.181482 0.242996 0.00000 1.75759784e+00 1.29760827e+00 1.63033630e-01 1.66355419e+02 -1.46600984e+00 1.70866512e+02 -3.60383864e+00 5.72146992e+00 6.06261639e+01 -5.6470 -1.8374 0.0013 0.0020 0.0026 4.1306 27.8827 44.3476 57.4119 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 27.8342 44.3461 57.4108 96.9449 107.0570 118.9621 143.4437 160.2849 199.9575 216.8873 256.5667 287.1369 298.2797 323.4918 336.7108 390.1411 406.5926 454.5716 522.5174 576.9908 605.8040 665.2116 677.6951 716.2838 721.0036 759.1167 814.3304 837.5658 905.4998 927.2907 945.0591 1027.4859 1096.3852 1114.3743 1122.8276 1148.2195 1184.5397 1210.8524 1237.3530 1365.9168 1369.9757 1383.2279 1422.1701 1427.6551 1452.2283 1462.9009 1564.4854 1579.6789 1641.8096 3009.1244 3113.1375 3156.1619 3185.6932 3196.7196 6.9696 12.9686 14.2010 1.7041 2.4746 3.8129 5.6753 15.3661 5.1341 15.5673 6.7428 10.1829 7.1074 14.5582 8.6336 7.7913 10.0948 6.3565 5.4092 7.3179 6.2052 7.7923 9.1753 8.1485 7.5163 5.4179 7.9809 11.0997 1.5689 1.5201 6.9083 7.8291 4.8706 1.2828 1.8726 1.4593 2.9553 4.9696 2.7547 6.1574 4.9727 6.6692 1.4291 2.6321 1.0494 1.0513 7.9699 8.1664 10.7150 1.0295 1.1048 1.1051 1.0935 1.0929 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