Gaussian 09 GINC-KIMIK2022 CBGUSER 000299767 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 145.5453 0 1 AuxInfo=1/0/N:5,9,10,7,8,3,4,6,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20ClNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s1s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s7;s2;s2;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23298.inp" -scrdir="/scratch/" chk=000299767.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000299767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 1 1 1 1 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 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 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 6 3 16 17 4 5 11 6 7 12 13 14 8 9 15 10 18 10 19 20 1.7324 1.4998 1.0153 1.0144 1.5207 1.5337 1.1255 1.4022 1.4037 1.098 1.0984 1.0943 1.3966 1.3973 1.0947 1.3973 1.0894 1.3989 1.0891 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 3 3 16 2 2 2 4 4 5 3 3 6 3 3 3 12 12 13 1 1 4 4 4 9 6 6 10 7 7 10 8 8 9 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 17 17 4 5 11 5 11 11 6 7 7 12 13 14 13 14 14 4 8 8 9 15 15 10 18 18 10 19 19 9 20 20 110.5988 110.9893 107.6843 109.1706 109.8262 110.3471 109.5655 109.0771 108.8377 120.9704 121.447 117.5673 110.809 111.1898 112.0154 107.3922 107.5267 107.7003 120.0128 117.5297 122.4547 120.8088 119.0955 120.0957 118.8728 120.4673 120.6597 120.3942 119.7032 119.9024 119.8905 119.8822 120.2269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 16 16 16 17 17 17 2 2 5 5 11 11 2 2 2 4 4 4 11 11 11 3 3 7 7 3 3 6 6 1 1 4 4 4 4 15 15 6 6 18 18 7 7 19 19 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 5 11 4 5 11 6 7 6 7 6 7 12 13 14 12 13 14 12 13 14 1 8 1 8 9 15 9 15 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 20 -77.2042 162.6482 42.6627 163.3384 43.1907 -76.7948 155.546 -25.9083 -84.1462 94.3996 34.899 -146.5552 175.2339 55.8743 -64.6885 55.3264 -64.0333 175.4039 -63.8665 176.7739 56.2111 0.4103 179.7916 -178.1902 1.1912 -179.7596 0.238 -1.1662 178.8314 178.9521 -0.8995 -0.4438 179.7046 0.4213 -179.7175 -179.5763 0.2849 -0.3514 179.8796 179.4999 -0.2692 0.361 -179.8707 -179.5 0.2683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 120 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= 3570 NPrTT= 17630 LenC2= 3424 LenP2D= 12006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.29D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00380 0.00485 0.01401 0.02077 0.02088 0.02104 0.02112 0.02117 0.02119 0.02129 0.02132 0.02300 0.04820 0.05236 0.05568 0.05646 0.05867 0.14932 0.15993 0.16000 0.16000 0.16000 0.16000 0.16015 0.16031 0.16379 0.16859 0.17989 0.19225 0.22031 0.22715 0.24991 0.26592 0.27277 0.29193 0.30576 0.31040 0.32626 0.33876 0.33924 0.34297 0.34355 0.34910 0.34925 0.34982 0.41670 0.42804 0.44844 0.45171 0.45452 0.45931 0.46352 0.49220 RFO step: Lambda=-6.32703107D-06. 1 2 3 0.00265741 0.00001357 0.00000000 0.00001361 0.00000865 0.00000865 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 A32 A33 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 D45 3.48221 2.79770 1.93902 1.93686 2.89886 2.92884 2.10366 2.67334 2.68169 2.08387 2.08695 2.09227 2.66068 2.66705 2.07025 2.67090 2.06784 2.67244 2.07037 2.06997 1.98928 1.97612 1.95567 1.92525 1.89542 1.96632 1.92416 1.87745 1.87467 2.14545 2.10069 2.03650 1.93410 1.91635 1.92809 1.90058 1.88572 1.89824 2.09506 2.04098 2.14713 2.12309 2.03044 2.12964 2.07575 2.09544 2.11200 2.09448 2.09282 2.09588 2.08942 2.08548 2.10829 -1.17372 2.99897 0.92452 2.84681 0.73632 -1.33813 2.70312 -0.47468 -1.48683 1.61856 0.55221 -2.62559 3.11341 1.01313 -1.08042 1.00225 -1.09803 3.09161 -1.03853 -3.13880 1.05083 -0.02693 3.10973 -3.13356 0.00310 -3.10905 0.04039 -0.00147 -3.13521 3.13452 -0.00759 -0.00229 3.13879 -0.00090 3.13977 3.13239 -0.01012 -0.00024 3.14086 -3.14131 -0.00021 0.00178 -3.13932 -3.13889 0.00320 -0.00026 0.00000 -0.00041 -0.00043 -0.00009 0.00002 0.00022 -0.00069 0.00026 -0.00005 -0.00014 -0.00017 0.00009 -0.00021 -0.00010 0.00001 -0.00023 -0.00021 -0.00007 -0.00004 0.00017 0.00035 -0.00022 0.00018 0.00031 -0.00014 -0.00035 0.00002 -0.00003 -0.00003 0.00025 -0.00021 -0.00015 0.00020 0.00018 -0.00006 -0.00002 -0.00017 -0.00032 -0.00008 0.00039 -0.00004 0.00032 -0.00029 -0.00022 0.00019 0.00003 0.00016 -0.00003 -0.00013 -0.00009 0.00018 -0.00009 0.00000 0.00013 0.00005 -0.00017 -0.00004 -0.00012 -0.00012 -0.00011 0.00015 0.00016 -0.00007 -0.00006 0.00006 0.00009 0.00006 -0.00014 -0.00010 -0.00014 0.00005 0.00008 0.00005 0.00004 0.00004 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00005 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00005 -0.00003 -0.00001 0.00194 -0.00106 -0.00043 -0.00045 -0.00009 0.00034 0.00011 -0.00032 0.00021 -0.00009 -0.00013 -0.00006 -0.00039 -0.00022 0.00010 0.00001 -0.00011 -0.00009 -0.00006 -0.00005 0.00074 0.00105 0.00069 -0.00005 0.00005 0.00041 -0.00032 0.00016 -0.00028 0.00070 -0.00016 -0.00055 -0.00018 0.00001 -0.00036 0.00039 0.00006 0.00010 -0.00015 -0.00070 0.00085 0.00005 -0.00026 0.00021 -0.00052 0.00028 0.00023 0.00009 -0.00002 -0.00007 0.00008 -0.00011 0.00003 0.00171 0.00210 0.00216 -0.00087 -0.00048 -0.00043 -0.00082 -0.00109 -0.00099 -0.00126 -0.00140 -0.00166 0.00200 0.00163 0.00173 0.00223 0.00185 0.00195 0.00237 0.00199 0.00209 0.00017 -0.00007 0.00042 0.00018 -0.00008 -0.00043 -0.00031 -0.00065 -0.00022 -0.00018 0.00001 0.00005 0.00025 -0.00003 0.00061 0.00034 -0.00009 0.00017 -0.00013 0.00013 -0.00004 -0.00030 0.00023 -0.00003 -0.00065 0.00013 -0.00080 -0.00084 -0.00023 0.00008 0.00067 -0.00156 0.00061 -0.00009 -0.00038 -0.00043 0.00033 -0.00036 -0.00034 0.00011 -0.00064 -0.00036 -0.00015 -0.00007 0.00275 0.00377 0.00102 0.00226 0.00271 -0.00059 -0.00147 -0.00166 -0.00145 -0.00025 0.00112 -0.00085 -0.00111 0.00124 0.00130 -0.00064 -0.00008 -0.00076 -0.00139 -0.00014 0.00153 -0.00020 0.00200 -0.00181 -0.00086 0.00092 -0.00006 0.00075 -0.00006 -0.00069 -0.00037 0.00105 -0.00068 -0.00150 -0.00280 -0.00243 -0.00903 -0.01034 -0.00996 -0.00376 -0.00279 0.00012 0.00109 -0.00336 -0.00239 0.00087 0.00157 0.00090 -0.00273 -0.00203 -0.00270 0.00088 0.00157 0.00091 0.00152 0.00176 0.00054 0.00078 -0.00070 0.00120 0.00022 0.00212 -0.00039 -0.00062 -0.00061 -0.00085 -0.00136 0.00169 -0.00335 -0.00030 -0.00057 -0.00161 -0.00033 -0.00137 0.00153 0.00259 -0.00154 -0.00048 0.00130 -0.00093 -0.00124 -0.00129 -0.00032 0.00042 0.00079 -0.00188 0.00081 -0.00019 -0.00051 -0.00049 -0.00006 -0.00058 -0.00024 0.00012 -0.00075 -0.00046 -0.00020 -0.00012 0.00346 0.00478 0.00166 0.00221 0.00277 -0.00018 -0.00179 -0.00150 -0.00173 0.00045 0.00097 -0.00140 -0.00128 0.00124 0.00094 -0.00025 -0.00002 -0.00067 -0.00154 -0.00084 0.00238 -0.00015 0.00174 -0.00160 -0.00138 0.00121 0.00017 0.00084 -0.00008 -0.00076 -0.00029 0.00095 -0.00066 0.00023 -0.00069 -0.00026 -0.00991 -0.01083 -0.01040 -0.00458 -0.00388 -0.00087 -0.00017 -0.00475 -0.00405 0.00288 0.00320 0.00263 -0.00050 -0.00018 -0.00074 0.00324 0.00356 0.00300 0.00169 0.00168 0.00097 0.00096 -0.00078 0.00077 -0.00009 0.00146 -0.00061 -0.00080 -0.00060 -0.00080 -0.00112 0.00167 -0.00274 0.00004 -0.00065 -0.00144 -0.00046 -0.00124 0.00149 0.00228 -0.00130 -0.00051 3.48350 2.79677 1.93779 1.93557 2.89854 2.92926 2.10444 2.67146 2.68251 2.08368 2.08644 2.09178 2.66062 2.66648 2.07001 2.67102 2.06708 2.67199 2.07017 2.06985 1.99274 1.98090 1.95733 1.92746 1.89819 1.96614 1.92237 1.87595 1.87294 2.14591 2.10166 2.03511 1.93282 1.91760 1.92903 1.90033 1.88570 1.89758 2.09352 2.04015 2.14951 2.12293 2.03217 2.12804 2.07437 2.09665 2.11217 2.09532 2.09274 2.09512 2.08913 2.08642 2.10764 -1.17349 2.99828 0.92426 2.83690 0.72549 -1.34853 2.69854 -0.47856 -1.48770 1.61839 0.54746 -2.62964 3.11628 1.01633 -1.07778 1.00175 -1.09820 3.09087 -1.03529 -3.13524 1.05383 -0.02525 3.11142 -3.13260 0.00407 -3.10984 0.04117 -0.00156 -3.13375 3.13391 -0.00839 -0.00289 3.13799 -0.00202 3.14144 3.12965 -0.01008 -0.00089 3.13943 3.14142 -0.00145 0.00327 -3.13704 -3.14019 0.00269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000689 0.000169 0.008891 0.002662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.358994e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 6 3 16 17 4 5 11 6 7 12 13 14 8 9 15 10 18 10 19 20 1.8427 1.4805 1.0261 1.0249 1.534 1.5499 1.1132 1.4147 1.4191 1.1027 1.1044 1.1072 1.408 1.4113 1.0955 1.4134 1.0943 1.4142 1.0956 1.0954 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 A32 A33 3 3 16 2 2 2 4 4 5 3 3 6 3 3 3 12 12 13 1 1 4 4 4 9 6 6 10 7 7 10 8 8 9 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 17 17 4 5 11 5 11 11 6 7 7 12 13 14 13 14 14 4 8 8 9 15 15 10 18 18 10 19 19 9 20 20 113.9775 113.2235 112.0515 110.3088 108.5995 112.6617 110.2463 107.5701 107.4106 122.9255 120.361 116.6831 110.8157 109.7989 110.4713 108.8953 108.0437 108.7613 120.038 116.9397 123.0217 121.6439 116.3354 122.0192 118.9317 120.0598 121.0086 120.0047 119.9099 120.0853 119.7147 119.4889 120.7963 -DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 D44 16 16 16 17 17 17 2 2 5 5 11 11 2 2 2 4 4 4 11 11 11 3 3 7 7 3 3 6 6 1 1 4 4 4 4 15 15 6 6 18 18 7 7 19 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 5 11 4 5 11 6 7 6 7 6 7 12 13 14 12 13 14 12 13 14 1 8 1 8 9 15 9 15 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 -67.2492 171.8286 52.9714 163.1103 42.1882 -76.6691 154.8773 -27.197 -85.1892 92.7365 31.6393 -150.4349 178.3851 58.0482 -61.9034 57.4244 -62.9124 177.136 -59.5032 -179.8401 60.2083 -1.5431 178.1746 -179.54 0.1777 -178.1357 2.3143 -0.0843 -179.6343 179.5946 -0.4349 -0.1312 179.8392 -0.0515 179.8957 179.4728 -0.58 -0.0137 179.9581 180.0162 -0.012 0.1019 -179.8695 -179.8452 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 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5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22406 0.97435 1.00972 1.08533 0.92580 1.80137 1.78682 1.80096 0.22702 0.22813 0.22766 0.91020 0.72605 0.89855 0.90345 0.61253 0.93771 1.15941 0.83100 0.84145 0.81225 0.98092 1.13882 0.93589 0.23446 0.49066 0.17381 1.17436 0.81413 0.72654 0.62495 0.85864 0.88036 0.84776 0.09635 0.12179 0.07898 1.17437 0.81387 0.75768 0.34153 0.90862 0.90414 0.78689 -0.19068 -0.23751 0.17637 1.17422 0.81430 0.72782 0.67654 0.91463 0.93738 0.87109 0.20858 0.25266 0.14053 1.17435 0.81381 0.74394 0.70467 0.94808 0.80316 0.85008 0.11189 -0.00023 0.25185 1.17437 0.81400 0.75408 0.54258 0.93733 0.92264 0.76428 0.05323 0.17131 0.23018 1.17435 0.81405 0.75324 0.50052 0.90956 0.93157 0.79080 0.02814 0.10965 0.22438 1.17437 0.81413 0.75436 0.51063 0.92414 0.92770 0.77341 -0.01422 0.13252 0.23622 1.17439 0.81414 0.75582 0.51999 0.94457 0.90467 0.77229 0.14234 -0.01915 0.22212 0.50911 0.26968 0.51110 0.24687 0.51026 0.25060 0.51588 0.26818 0.50885 0.19495 0.51098 0.22631 0.51022 0.21915 0.51503 0.23247 0.51901 0.24996 0.51870 0.24737 0.7927 0.3462 -0.6855 1.1037 -55.2070 -69.0603 -66.7049 -1.7987 -2.4279 0.0585 8.4504 -5.4029 -3.0476 -1.7987 -2.4279 0.0585 -8.9090 48.3530 -32.3194 -15.3865 12.9693 -13.4785 5.4817 12.3313 -9.6122 3.7870 -1032.2181 -804.5483 -258.4462 12.5708 -35.9412 -13.4073 107.6826 -18.9517 111.2940 -331.0392 -239.8463 -186.0381 28.6778 7.3124 6.3074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.5453 AuxInfo=1/0/N:5,9,10,7,8,3,4,6,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20ClNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s1s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s7;s2;s2;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.572695 0.000000 3.186008 1.480480 0.000000 2.829605 2.474164 1.534010 0.000000 3.682358 2.461228 1.549876 2.529984 0.000000 1.842705 3.775924 2.591062 1.414669 3.361019 0.000000 4.128476 2.837031 2.562736 1.419091 3.399217 2.412075 0.000000 2.780074 4.922047 3.896796 2.480841 4.600870 1.407970 2.820560 0.000000 4.637454 4.229619 3.871471 2.471280 4.623764 2.795499 1.411344 2.445223 0.000000 4.105782 5.100960 4.396593 2.863100 5.121134 2.430102 2.447048 1.413377 1.414196 0.000000 2.686261 2.168186 1.113208 2.150213 2.161909 2.711981 3.403017 4.099904 4.587920 4.867717 0.000000 3.121124 3.427818 2.198373 2.765887 1.102736 3.128343 3.800232 4.304969 4.816292 5.027564 2.500871 0.000000 4.476426 2.692008 2.186611 2.795565 1.104367 3.783383 3.211720 4.822930 4.376246 5.066194 3.083770 1.795664 0.000000 4.351298 2.734699 2.197331 3.495721 1.107182 4.323532 4.368960 5.628265 5.659969 6.195124 2.502623 1.788358 1.797777 0.000000 4.972257 2.420054 2.702551 2.143214 3.447981 3.390747 1.095528 3.915526 2.198099 3.453167 3.682525 4.112959 3.069979 4.264747 0.000000 4.807215 1.026087 2.116444 2.794602 3.388776 3.985631 3.049380 5.037891 4.320090 5.171255 2.487217 4.264018 3.681911 3.653507 2.672714 0.000000 5.202034 1.024942 2.106896 3.375242 2.579556 4.632740 3.779252 5.847205 5.184139 6.072867 2.617005 3.635082 2.809675 2.431732 3.253699 1.700896 0.000000 2.876336 5.888640 4.763902 3.462265 5.389417 2.173297 3.914642 1.094251 3.444443 2.188269 4.792535 4.925847 5.697878 6.376957 5.009362 5.983207 6.786208 0.000000 5.733020 4.849271 4.738043 3.457987 5.434577 3.891068 2.175838 3.439437 1.095595 2.180289 5.535221 5.715534 5.024549 6.438296 2.538605 4.894997 5.760336 4.354686 0.000000 4.952754 6.163510 5.491944 3.958455 6.176627 3.422550 3.444670 2.172948 2.187701 1.095382 5.942182 6.028728 6.070695 7.261344 4.370645 6.191863 7.140822 2.516354 2.524240 0.000000 1.2867127 1.0862895 0.6513587 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= 126 126 126 126 126 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 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= 3570 NPrTT= 17630 LenC2= 3419 LenP2D= 11948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.90D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -824.830108687138 -824.878429287737 -0.048320600599 -825.046474828863 -0.168045541126 -825.046539438618 -0.000064609755 -825.065285921776 -0.018746483158 -825.065715367707 -0.000429445930 -825.065733533698 -0.000018165991 -825.065736618578 -0.000003084881 -825.065725525084 0.000011093495 -825.065725401529 0.000000123555 -825.065725613533 -0.000000212005 -825.065725728799 -0.000000115265 -825.065725730420 -0.000000001621 -825.065725730566 -0.000000000146 -825.065725730580 -0.000000000015 -825.065725730591 -0.000000000011 -825.065725731 16 8.223140411652e+02 -3.122067970718e+03 8.845430065196e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.11878602e-01 1.36213414e-01 -2.69691647e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015095275 -0.043629748 0.010961624 -0.003886936 -0.005647219 0.010015106 0.005914933 0.003272169 -0.011904986 0.007136627 -0.002785205 -0.002337972 -0.000012588 0.000095257 0.005254872 -0.011894714 0.024474560 -0.006365749 0.004784245 0.009912337 -0.002467457 -0.006491913 -0.003330053 0.001668292 -0.003695596 0.009157236 -0.001463040 -0.010350744 0.001946868 0.000087348 -0.002606175 0.005882312 0.005300047 -0.001441701 -0.002748327 0.001676807 -0.001664206 0.004652410 -0.001206374 0.007971059 -0.002505384 -0.001296813 0.002757245 -0.003237411 -0.000911732 -0.006462513 -0.000063728 -0.012601800 0.012664175 0.003294708 0.005234535 -0.001422736 -0.003004349 0.000966681 -0.001734896 0.004045266 -0.000818530 -0.004658840 0.000218299 0.000209140 0.043629748 0.008664269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -825.073548728551 -825.073841903062 -0.000293174511 -825.073814066744 0.000027836317 -825.073863140687 -0.000049073942 -825.073864270568 -0.000001129881 -825.073870478069 -0.000006207501 -825.073870587449 -0.000000109380 -825.073870556729 0.000000030720 -825.073870630442 -0.000000073713 -825.073870632561 -0.000000002119 -825.073870632905 -0.000000000344 -825.073870632915 -0.000000000010 -825.073870632923 -0.000000000008 -825.073870633 13 8.218237979494e+02 -3.101755971313e+03 8.747017988933e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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-0.04768 -0.03421 0.02155 -0.11717 -0.11627 -0.00606 -0.01128 0.03598 -0.08884 -0.00277 0.05553 -0.00237 -0.00085 0.01668 0.00180 0.00082 -0.11983 -0.00561 0.01934 0.29432 0.83598 -0.02551 0.02424 -0.67099 -0.33081 0.03602 0.03168 -0.09562 -0.28396 -0.38776 0.65112 -0.18327 0.74107 0.05467 -0.64227 -0.24704 -0.25812 0.23910 0.52172 0.26196 -0.44725 -0.15811 2.55680 -1.07734 -0.82422 0.20285 0.51181 -0.10781 0.63204 0.24065 -0.41715 0.38959 0.42021 0.20275 0.32476 0.37778 1.15488 -0.14117 3.02913 -1.66406 0.94226 -0.47068 -0.65537 0.08457 -0.46088 0.66536 -0.38086 0.33980 -0.78771 0.45017 0.50094 -0.09179 0.40386 -0.31896 -0.86083 0.27081 -0.81538 0.08809 0.49484 -2.08774 -0.73621 -1.20002 2.67528 0.71936 -1.63589 -1.35867 -2.07790 0.00425 0.06402 -0.01901 -0.13387 -0.09043 -0.10708 -0.05114 -0.02983 -0.03642 -0.03233 0.07481 -0.03127 0.00066 -0.02998 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22403 0.97464 1.01018 1.08596 0.93091 1.80120 1.78516 1.80120 0.22745 0.22883 0.22800 0.90296 0.69750 0.89738 0.93342 0.64557 0.96273 1.15931 0.83117 0.82942 0.79685 0.97737 1.15319 0.94516 0.23916 0.49732 0.19494 1.17436 0.81414 0.72776 0.61610 0.84864 0.89406 0.84369 0.09339 0.12272 0.06784 1.17441 0.81390 0.75752 0.37731 0.90705 0.89419 0.77910 -0.18002 -0.26017 0.18146 1.17426 0.81430 0.72743 0.68427 0.90524 0.93295 0.86592 0.20288 0.24781 0.14300 1.17451 0.81381 0.74145 0.74929 0.93331 0.75663 0.83636 0.08813 0.00382 0.24775 1.17439 0.81402 0.75372 0.55701 0.93400 0.91263 0.76376 0.06869 0.15588 0.23902 1.17438 0.81408 0.75430 0.51531 0.90407 0.92668 0.78519 0.03075 0.09867 0.22859 1.17441 0.81415 0.75433 0.52288 0.91529 0.92366 0.76838 -0.00631 0.13131 0.23569 1.17442 0.81417 0.75583 0.53257 0.93920 0.89484 0.76886 0.13918 -0.01406 0.22646 0.51375 0.25942 0.50923 0.25250 0.50814 0.25770 0.51103 0.28042 0.50777 0.19655 0.50195 0.22689 0.50179 0.22098 0.51180 0.23513 0.51544 0.25590 0.51511 0.25273 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N C C C C C C C C H H H H H H H H H H -0.080949 -0.623892 -0.202699 0.555254 -0.698059 -0.345057 -0.373106 -0.232012 -0.233794 -0.231464 0.226835 0.238270 0.234155 0.208547 0.295683 0.271161 0.277232 0.253065 0.228663 0.232168 0.00000 2.56883510e-01 3.88974330e-01 -3.35854857e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6529 0.9887 -0.8537 1.4603 -54.8451 -69.7220 -66.9880 -1.3434 -2.5297 -0.4940 9.0066 -5.8703 -3.1363 -1.3434 -2.5297 -0.4940 -9.0543 57.7819 -32.3719 -14.2332 16.5816 -12.5023 5.8324 15.7722 -10.5748 2.3119 -1048.3378 -869.2503 -256.1693 12.9242 -36.8224 -17.1987 107.7433 -20.6615 109.6482 -342.6930 -247.2044 -195.2841 25.5923 5.1891 7.2660 0 -825.0738706 3.53E-9 2.809E-4 6.6961729,-4.3644178,-2.3317551,-0.9988166,-1.8807975,-0.3672519 C01 [X(C8H10Cl1N1)] 0.2568835 0.3889743 -0.3358549 @ -0.000021605 0.000266351 -0.000037612 0.000403176 -0.000720227 -0.000366974 -0.000090928 0.000746878 -0.000120701 0.000013294 -0.001012869 0.000493306 -0.000040246 -0.000097986 -0.000045502 0.000342380 0.000739540 -0.000274457 -0.000042386 0.000133427 0.000023053 -0.000203632 -0.000528433 0.000135286 0.000192142 -0.000127239 0.000151377 -0.000014996 0.000114501 -0.000022759 -0.000024432 -0.000237726 -0.000013000 -0.000038190 0.000032584 -0.000062043 0.000096768 -0.000163687 0.000084691 -0.000150699 0.000099692 0.000122756 -0.000291083 0.000103702 -0.000060096 0.000182780 0.000192007 0.000351344 -0.000421891 0.000207736 -0.000179833 0.000077590 0.000225442 -0.000063617 -0.000020702 -0.000082887 -0.000022224 0.000052661 0.000109194 -0.000092996 145.5453 AuxInfo=1/0/N:5,9,10,7,8,3,4,6,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20ClNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s1s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s7;s2;s2;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000299767 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H10ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 145.5453 0 1 AuxInfo=1/0/N:5,9,10,7,8,3,4,6,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20ClNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s1s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s7;s2;s2;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23654.inp" -scrdir="/scratch/" chk=000299767-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 000299767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.001130 0.000290 0.027400 0.005551 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.332055e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 580.1564672198 128 292 128 41 41 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 0 145.5453 AuxInfo=1/0/N:5,9,10,7,8,3,4,6,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20ClNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s1s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s7;s2;s2;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.572696 0.000000 3.186008 1.480481 0.000000 2.829605 2.474165 1.534010 0.000000 3.682358 2.461229 1.549876 2.529984 0.000000 1.842705 3.775925 2.591062 1.414669 3.361020 0.000000 4.128477 2.837031 2.562736 1.419091 3.399217 2.412075 0.000000 2.780074 4.922047 3.896795 2.480840 4.600870 1.407970 2.820560 0.000000 4.637454 4.229619 3.871471 2.471281 4.623764 2.795499 1.411344 2.445223 0.000000 4.105783 5.100961 4.396594 2.863101 5.121134 2.430102 2.447049 1.413377 1.414197 0.000000 2.686262 2.168187 1.113208 2.150213 2.161909 2.711982 3.403018 4.099904 4.587920 4.867718 0.000000 3.121125 3.427819 2.198373 2.765888 1.102736 3.128344 3.800232 4.304969 4.816292 5.027565 2.500871 0.000000 4.476426 2.692009 2.186611 2.795565 1.104366 3.783383 3.211719 4.822930 4.376245 5.066194 3.083769 1.795664 0.000000 4.351298 2.734700 2.197331 3.495721 1.107181 4.323532 4.368960 5.628265 5.659969 6.195125 2.502623 1.788357 1.797777 0.000000 4.972257 2.420055 2.702551 2.143214 3.447982 3.390747 1.095528 3.915526 2.198098 3.453167 3.682525 4.112960 3.069980 4.264748 0.000000 4.807216 1.026086 2.116443 2.794602 3.388776 3.985631 3.049380 5.037891 4.320090 5.171255 2.487217 4.264018 3.681910 3.653507 2.672714 0.000000 5.202034 1.024942 2.106896 3.375242 2.579556 4.632740 3.779253 5.847204 5.184139 6.072867 2.617004 3.635082 2.809674 2.431732 3.253700 1.700896 0.000000 2.876336 5.888641 4.763902 3.462265 5.389418 2.173298 3.914643 1.094252 3.444443 2.188269 4.792536 4.925848 5.697878 6.376957 5.009362 5.983208 6.786208 0.000000 5.733021 4.849271 4.738043 3.457987 5.434577 3.891068 2.175838 3.439437 1.095595 2.180289 5.535221 5.715534 5.024549 6.438296 2.538604 4.894997 5.760336 4.354686 0.000000 4.952754 6.163510 5.491944 3.958455 6.176627 3.422549 3.444670 2.172948 2.187702 1.095381 5.942183 6.028728 6.070694 7.261344 4.370644 6.191863 7.140822 2.516354 2.524240 0.000000 C8H10ClN 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 0 145.5453 AuxInfo=1/0/N:5,9,10,7,8,3,4,6,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20ClNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s1s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s7;s2;s2;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 1.2867124 1.0862893 0.6513586 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= 3570 NPrTT= 17630 LenC2= 3419 LenP2D= 11948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.90D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -824.858299670623 -824.878786707940 -0.020487037317 -825.040928501094 -0.162141793155 -825.049772776616 -0.008844275522 -825.072628553391 -0.022855776775 -825.073798970345 -0.001170416954 -825.073856800771 -0.000057830426 -825.073867109354 -0.000010308583 -825.073868849197 -0.000001739843 -825.073864265066 0.000004584131 -825.073864302225 -0.000000037159 -825.073864307316 -0.000000005091 -825.073864406178 -0.000000098863 -825.073864412243 -0.000000006065 -825.073864412420 -0.000000000177 -825.073864412436 -0.000000000016 -825.073864412420 0.000000000016 -825.073864412 17 8.218237434979e+02 -3.101755671855e+03 8.747015967253e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164198. 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= 8256 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= 5.66D-15 1.59D-09 XBig12= 2.15D+02 8.65D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.66D-15 1.59D-09 XBig12= 4.09D+01 1.23D+00. 60 vectors produced by pass 2 Test12= 5.66D-15 1.59D-09 XBig12= 2.07D-01 5.64D-02. 60 vectors produced by pass 3 Test12= 5.66D-15 1.59D-09 XBig12= 5.42D-05 7.99D-04. 38 vectors produced by pass 4 Test12= 5.66D-15 1.59D-09 XBig12= 1.04D-08 1.09D-05. 3 vectors produced by pass 5 Test12= 5.66D-15 1.59D-09 XBig12= 9.82D-13 1.13D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.59D-09 XBig12= 4.22D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 283 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.470 -5.996 116.652 2.045 -0.695 56.676 211.029 -10.290 232.789 8.055 -5.461 83.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT569.100S 2018-04-19T15:16:23.000+02:00 -100.69929 -13.97740 -9.96272 -9.93938 -9.92194 -9.91627 -9.91333 -9.90926 -9.90478 -9.88652 -9.17828 -7.00373 -6.99052 -6.99014 -0.81809 -0.79571 -0.75325 -0.69591 -0.66641 -0.65040 -0.57187 -0.54480 -0.51837 -0.46069 -0.44123 -0.43564 -0.40706 -0.38942 -0.38847 -0.37725 -0.35357 -0.33675 -0.32909 -0.31789 -0.30947 -0.30234 -0.28481 -0.26569 -0.22826 -0.21704 -0.18250 -0.04270 -0.04136 -0.01502 0.06677 0.08873 0.11531 0.11703 0.12464 0.13139 0.13660 0.13963 0.15786 0.16502 0.17737 0.18275 0.19637 0.20746 0.22464 0.23095 0.25642 0.26354 0.26971 0.28742 0.29074 0.31954 0.33822 0.35057 0.35804 0.36427 0.36761 0.37788 0.39022 0.40317 0.40606 0.41040 0.44181 0.44968 0.45371 0.47238 0.49157 0.52783 0.54052 0.54828 0.57787 0.60778 0.61813 0.62897 0.63510 0.68936 0.70001 0.72536 0.74483 0.78015 0.83559 0.89873 0.91447 0.92366 0.94751 0.95972 1.01417 1.02755 1.04263 1.05571 1.09776 1.11805 1.13175 1.16524 1.19439 1.19506 1.28498 1.31760 1.42018 1.47064 5.88846 5.91780 5.93633 8.84139 22.29251 22.52397 22.56973 22.59316 22.64367 22.66515 22.68344 22.77875 31.47728 217.74594 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 N C C C C C C C C H H H H H H H H H H -0.080934 -0.623856 -0.202695 0.555262 -0.698019 -0.345142 -0.373109 -0.231985 -0.233790 -0.231468 0.226827 0.238258 0.234141 0.208548 0.295683 0.271150 0.277224 0.253065 0.228667 0.232175 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl N C C C C C C C C -0.080934 -0.075482 0.024132 0.555262 -0.017073 -0.345142 -0.077426 0.021080 -0.005122 0.000707 0.00000 -2.84726984e-01 -4.58141921e-01 -1.97482088e-01 1.20469701e+02 -5.99557780e+00 1.16651655e+02 2.04545874e+00 -6.94919872e-01 5.66760003e+01 -10.9579 -3.2954 -0.0017 -0.0011 -0.0010 12.0554 60.1661 113.5719 170.7347 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 60.0449 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