Gaussian 09 GINC-KIMIK2022 CBGUSER 000297201 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:10,8,7,5,3,6,4,9,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.1/rA:20OO1CC3CC3C3C3C3CHHHHHHHHHH/rB:;;s3;;s4s5;s3;s5s7;s1s2s4;s1;s3;s3;s5;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31623.inp" -scrdir="/scratch/" chk=000297201.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 000297201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 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 1 2 3 3 3 3 4 4 5 5 5 5 6 7 7 8 10 10 10 9 10 9 4 7 11 12 6 9 6 8 13 14 15 8 16 17 18 19 20 1.3818 1.4524 1.2118 1.5021 1.4994 1.1148 1.1148 1.3435 1.4828 1.4966 1.5013 1.1146 1.1147 1.0948 1.336 1.0896 1.0887 1.0946 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 9 4 4 4 7 7 11 3 3 6 6 6 6 8 8 13 4 4 5 3 3 8 5 5 7 1 1 2 1 1 1 18 18 19 1 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 10 10 10 10 7 11 12 11 12 12 6 9 9 8 13 14 13 14 14 5 15 15 8 16 16 7 17 17 2 4 4 18 19 20 19 20 20 116.2387 113.2315 109.2756 109.2889 109.8325 109.8477 105.0391 123.5275 117.3402 119.1324 113.8336 109.2017 109.1959 109.4033 109.398 105.4715 122.7933 121.4586 115.7481 123.4832 114.6673 121.8495 123.1306 114.836 122.0334 120.9135 110.4444 128.6421 102.546 109.5928 109.5936 112.0998 112.0997 110.5978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 7 7 11 11 12 12 4 4 11 11 12 12 3 3 9 9 3 3 6 6 8 8 13 13 14 14 6 6 13 13 14 14 3 3 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 10 10 10 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 2 4 18 19 20 6 9 6 9 6 9 8 16 8 16 8 16 5 15 5 15 1 2 1 2 4 15 4 15 4 15 7 17 7 17 7 17 5 17 5 17 -0.0053 -179.9992 -179.9912 60.7785 -60.7606 0.1638 -179.8396 -122.6049 57.3916 122.962 -57.0415 -0.1644 179.8383 122.2953 -57.702 -122.6525 57.3502 -0.0104 179.9906 179.9931 -0.0059 -0.0164 179.9903 179.9803 -0.013 -0.1451 179.8539 -122.7221 57.2769 122.4208 -57.5802 0.1451 -179.8524 122.6113 -57.3861 -122.3098 57.6927 0.0117 -179.9909 -179.9911 0.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 120 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= 3240 NPrTT= 16530 LenC2= 3096 LenP2D= 11136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.13D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00767 0.00993 0.00998 0.01140 0.01272 0.01284 0.01522 0.01649 0.01830 0.01932 0.01965 0.04185 0.04812 0.06643 0.06765 0.10068 0.10174 0.10226 0.10609 0.11190 0.11517 0.13363 0.16000 0.16000 0.16000 0.16003 0.16539 0.21377 0.21978 0.23505 0.24314 0.25000 0.25376 0.28245 0.30874 0.31717 0.32080 0.32100 0.32112 0.32115 0.32348 0.32879 0.33606 0.34265 0.34291 0.34295 0.34621 0.34903 0.35243 0.40735 0.49924 0.53323 0.57767 0.86732 RFO step: Lambda=-4.74262817D-05 EMin= 7.67394935D-03 1 2 3 0.00313082 0.00000802 0.00000000 0.00000576 0.00000081 0.00000081 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 A34 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 2.65648 2.79113 2.37277 2.87297 2.86668 2.09637 2.09625 2.57836 2.82264 2.85338 2.86843 2.10227 2.10236 2.07611 2.56411 2.07623 2.07573 2.07771 2.08633 2.08633 2.00913 1.97010 1.91293 1.91309 1.92227 1.92248 1.81681 2.14670 2.08667 2.04982 1.97604 1.90707 1.90695 1.92357 1.92346 1.82024 2.16146 2.06567 2.05606 2.16429 2.02856 2.09034 2.14779 2.03887 2.09653 2.13517 1.93365 2.21437 1.83222 1.92787 1.92787 1.93779 1.93780 1.90000 -0.00009 -3.14155 -3.14147 1.05164 -1.05139 0.00215 -3.13951 -2.14736 0.99416 2.15204 -0.98962 -0.00218 3.13942 2.14214 -0.99945 -2.14684 0.99475 -0.00006 -3.14156 -3.14159 0.00009 -0.00021 3.14153 3.14132 -0.00013 -0.00204 3.13946 -2.15306 0.98844 2.14874 -0.99294 0.00202 -3.13948 2.14392 -0.99758 -2.13962 1.00206 0.00009 3.14159 -3.14150 0.00000 0.00013 0.00151 0.00163 -0.00047 -0.00074 0.00007 0.00008 0.00014 -0.00118 -0.00079 -0.00076 0.00004 0.00004 0.00001 -0.00034 -0.00017 -0.00027 -0.00010 -0.00045 -0.00045 0.00080 -0.00033 0.00010 0.00010 0.00007 0.00007 0.00002 0.00003 -0.00025 0.00022 -0.00024 0.00008 0.00008 0.00007 0.00007 -0.00003 0.00013 -0.00056 0.00042 0.00025 0.00022 -0.00047 0.00016 0.00031 -0.00048 -0.00121 0.00105 0.00016 -0.00002 -0.00014 -0.00014 0.00015 0.00015 -0.00001 0.00000 0.00000 0.00000 -0.00010 0.00010 0.00000 0.00000 0.00006 0.00006 -0.00007 -0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00021 0.00139 -0.00028 -0.00019 -0.00002 -0.00001 0.00033 -0.00098 -0.00041 -0.00008 -0.00007 -0.00007 0.00011 0.00017 0.00011 0.00008 0.00000 0.00024 0.00024 -0.00265 -0.00062 0.00008 0.00008 0.00017 0.00016 0.00021 0.00031 0.00017 -0.00048 -0.00046 -0.00010 -0.00010 0.00038 0.00038 -0.00007 0.00025 -0.00154 0.00129 0.00041 0.00072 -0.00113 0.00012 0.00109 -0.00121 -0.00028 -0.00019 0.00048 -0.00092 -0.00045 -0.00045 0.00069 0.00069 0.00039 -0.00001 0.00001 0.00000 -0.00005 0.00005 -0.00005 -0.00004 0.00011 0.00012 -0.00022 -0.00021 0.00005 0.00005 -0.00016 -0.00017 0.00027 0.00027 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00004 0.00003 -0.00006 -0.00006 0.00013 0.00013 -0.00004 -0.00004 -0.00021 -0.00021 0.00014 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00063 0.00476 0.00209 -0.00124 -0.00226 0.00016 0.00019 0.00052 -0.00345 -0.00239 -0.00245 0.00014 0.00013 0.00005 -0.00045 -0.00044 -0.00076 -0.00027 -0.00139 -0.00139 0.00401 -0.00165 0.00044 0.00040 0.00005 0.00000 0.00098 0.00024 -0.00100 0.00076 -0.00133 0.00040 0.00040 0.00031 0.00031 0.00003 0.00092 -0.00382 0.00289 0.00119 0.00179 -0.00297 0.00063 0.00237 -0.00300 -0.00512 0.00473 0.00039 0.00065 -0.00090 -0.00090 0.00103 0.00103 -0.00086 0.00026 -0.00024 -0.00002 -0.00115 0.00111 -0.00035 -0.00034 0.00042 0.00044 -0.00121 -0.00120 0.00034 0.00035 -0.00022 -0.00022 0.00099 0.00100 0.00005 0.00000 0.00003 -0.00002 0.00030 -0.00022 0.00032 -0.00021 0.00027 0.00033 0.00051 0.00056 0.00005 0.00010 -0.00028 -0.00031 -0.00048 -0.00051 -0.00010 -0.00013 -0.00003 0.00000 -0.00003 0.00000 0.00051 0.00455 0.00348 -0.00151 -0.00246 0.00015 0.00018 0.00085 -0.00442 -0.00280 -0.00253 0.00007 0.00006 0.00015 -0.00028 -0.00034 -0.00067 -0.00027 -0.00115 -0.00115 0.00135 -0.00228 0.00052 0.00048 0.00022 0.00017 0.00119 0.00055 -0.00084 0.00029 -0.00179 0.00030 0.00030 0.00069 0.00069 -0.00005 0.00117 -0.00535 0.00418 0.00160 0.00251 -0.00411 0.00075 0.00346 -0.00421 -0.00540 0.00454 0.00086 -0.00028 -0.00135 -0.00135 0.00172 0.00172 -0.00048 0.00025 -0.00024 -0.00002 -0.00120 0.00115 -0.00040 -0.00038 0.00053 0.00055 -0.00143 -0.00141 0.00039 0.00039 -0.00039 -0.00038 0.00127 0.00127 0.00006 0.00001 0.00004 -0.00002 0.00031 -0.00021 0.00033 -0.00019 0.00031 0.00036 0.00045 0.00050 0.00018 0.00023 -0.00032 -0.00035 -0.00069 -0.00072 0.00004 0.00002 -0.00003 0.00000 -0.00004 -0.00001 2.65699 2.79568 2.37625 2.87145 2.86423 2.09652 2.09643 2.57921 2.81822 2.85058 2.86590 2.10234 2.10241 2.07626 2.56383 2.07589 2.07506 2.07744 2.08518 2.08517 2.01049 1.96782 1.91345 1.91356 1.92249 1.92264 1.81800 2.14724 2.08583 2.05011 1.97425 1.90737 1.90725 1.92426 1.92415 1.82019 2.16263 2.06032 2.06024 2.16590 2.03106 2.08623 2.14854 2.04233 2.09232 2.12977 1.93818 2.21524 1.83194 1.92651 1.92652 1.93951 1.93952 1.89953 0.00016 3.14140 -3.14150 1.05044 -1.05024 0.00175 -3.13989 -2.14684 0.99471 2.15061 -0.99103 -0.00178 3.13981 2.14176 -0.99983 -2.14558 0.99602 0.00000 -3.14156 -3.14155 0.00008 0.00009 3.14132 -3.14154 -0.00032 -0.00173 3.13982 -2.15262 0.98894 2.14891 -0.99271 0.00170 -3.13983 2.14322 -0.99830 -2.13958 1.00208 0.00006 3.14159 -3.14154 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001626 0.000382 0.009855 0.003132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.661412e-05 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 1 2 3 3 3 3 4 4 5 5 5 5 6 7 7 8 10 10 10 9 10 9 4 7 11 12 6 9 6 8 13 14 15 8 16 17 18 19 20 1.4058 1.477 1.2556 1.5203 1.517 1.1094 1.1093 1.3644 1.4937 1.5099 1.5179 1.1125 1.1125 1.0986 1.3569 1.0987 1.0984 1.0995 1.104 1.104 -DE/DX = 0.0001|-DE/DX = 0.0015|-DE/DX = 0.0016|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0012|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005 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 A34 9 4 4 4 7 7 11 3 3 6 6 6 6 8 8 13 4 4 5 3 3 8 5 5 7 1 1 2 1 1 1 18 18 19 1 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 10 10 10 10 7 11 12 11 12 12 6 9 9 8 13 14 13 14 14 5 15 15 8 16 16 7 17 17 2 4 4 18 19 20 19 20 20 115.1149 112.8782 109.6029 109.6117 110.1381 110.1497 104.0956 122.9966 119.5574 117.446 113.2186 109.2669 109.2599 110.2127 110.206 104.2919 123.8423 118.3543 117.8034 124.0049 116.2277 119.7674 123.0591 116.8185 120.1223 122.3361 110.7897 126.8742 104.9785 110.4586 110.459 111.0272 111.0276 108.8621 -DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0012|-DE/DX = 0.0011|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 10 10 9 9 9 7 7 11 11 12 12 4 4 11 11 12 12 3 3 9 9 3 3 6 6 8 8 13 13 14 14 6 6 13 13 14 14 3 3 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 9 9 10 10 10 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 2 4 18 19 20 6 9 6 9 6 9 8 16 8 16 8 16 5 15 5 15 1 2 1 2 4 15 4 15 4 15 7 17 7 17 7 17 5 17 5 -0.0052 180.0027 -179.9932 60.2547 -60.2404 0.1232 -179.8806 -123.0349 56.9613 123.3028 -56.701 -0.1247 179.8755 122.7357 -57.2642 -123.0051 56.995 -0.0034 -179.9984 -179.9997 0.0053 -0.0121 179.9962 -180.0157 -0.0073 -0.1171 179.878 -123.3615 56.6335 123.1136 -56.8914 0.116 -179.8787 122.8374 -57.1573 -122.5915 57.4138 0.0054 179.9999 -179.9948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,8,7,5,3,6,4,9,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.1/rA:20OO1CC3CC3C3C3C3CHHHHHHHHHH/rB:;;s3;;s4s5;s3;s5s7;s1s2s4;s1;s3;s3;s5;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.257931 0.000000 2.655666 3.712580 0.000000 2.353646 2.431308 1.502095 0.000000 4.846765 4.398987 2.983732 2.494560 0.000000 3.599240 2.902463 2.508083 1.343476 1.496627 0.000000 4.151448 4.929837 1.499378 2.506227 2.496252 2.847273 0.000000 4.961640 5.179498 2.498647 2.841411 1.501314 2.511913 1.335987 0.000000 1.381819 1.211762 2.549709 1.482835 3.845874 2.437909 3.867961 4.324008 0.000000 1.452413 2.659531 4.101762 3.702584 6.183798 4.833046 5.599995 6.401454 2.406976 0.000000 2.561932 3.967926 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2.864147 4.028323 1.749451 0.000000 5.592132 4.860286 3.819627 3.263297 1.112475 2.150830 3.263922 2.169910 4.487658 6.871501 4.734633 4.401467 0.000000 5.590448 4.860325 3.817067 3.261929 1.112519 2.150773 3.262565 2.169858 4.486762 6.870110 4.394834 4.734719 1.756804 0.000000 3.975724 2.518745 3.520310 2.119526 2.243753 1.098629 3.962943 3.531315 2.599496 4.965462 4.162421 4.163524 2.575695 2.577099 0.000000 4.904506 5.954765 2.231933 3.524357 3.522714 3.962669 1.098692 2.128029 4.814215 6.351575 2.575199 2.573774 4.176380 4.175385 5.061297 0.000000 6.137528 6.287272 3.531586 3.978247 2.239434 3.523170 2.131568 1.098431 5.471482 7.599458 4.178708 4.179857 2.586593 2.588002 4.444027 2.453597 0.000000 2.056651 3.787477 4.574440 4.442967 6.979444 5.681980 6.079428 7.032859 3.318341 1.099477 4.238645 4.234769 7.629733 7.627921 5.910937 6.536890 8.081521 0.000000 2.130812 2.700800 4.740270 4.101147 6.512899 5.084805 6.214598 6.901301 2.726354 1.104036 4.437468 4.775458 7.190481 6.966530 5.039497 6.895199 7.987329 1.816271 0.000000 2.130817 2.700675 4.740226 4.101118 6.512968 5.084852 6.213751 6.900591 2.726255 1.104036 4.778857 4.434755 6.968034 7.189836 5.039543 6.893834 7.986233 1.816276 1.796082 0.000000 3.0992084 0.7914788 0.6379874 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= 119 119 119 119 119 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 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= 3240 NPrTT= 16530 LenC2= 3091 LenP2D= 11069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.17D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -460.459160354040 -460.446074543979 0.013085810061 -460.591036586712 -0.144962042733 -460.580959629032 0.010076957680 -460.656097811540 -0.075138182508 -460.669279200419 -0.013181388879 -460.669626644885 -0.000347444467 -460.669672524178 -0.000045879293 -460.669680722594 -0.000008198416 -460.669670232089 0.000010490506 -460.669670298320 -0.000000066231 -460.669670432052 -0.000000133732 -460.669670490843 -0.000000058791 -460.669670497831 -0.000000006987 -460.669670498671 -0.000000000840 -460.669670498682 -0.000000000011 -460.669670498690 -0.000000000008 -460.669670499 17 4.589334681668e+02 -2.094444768629e+03 6.654286699817e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27402678. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.13346812e-01 -5.50304021e-01 -1.32968639e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009011682 -0.019304373 -0.000016684 -0.028471975 0.064249065 0.000060522 -0.004329792 -0.009251976 -0.000013099 -0.013118424 -0.007641463 0.000012189 0.005533921 0.007079314 -0.000010976 0.011069803 0.014730537 0.000000581 -0.008594418 -0.014418072 0.000002395 0.012732608 0.011521034 0.000011536 0.028375675 -0.039910147 -0.000058956 -0.001323634 -0.005722284 -0.000002418 0.000270185 0.000179117 0.004029273 0.000310527 0.000219282 -0.004037134 0.000247623 0.001387045 -0.002402196 0.000262121 0.001410888 0.002387020 -0.005720553 0.000190724 0.000004597 0.005647354 -0.004214532 0.000007423 0.005937328 -0.004541005 0.000017123 -0.006940953 -0.001474152 0.000001465 -0.005451322 0.002757608 -0.003117415 -0.005447753 0.002753390 0.003124753 0.064249065 0.012574886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.676597751724 -460.676914174910 -0.000316423185 -460.676864527117 0.000049647792 -460.676924731806 -0.000060204689 -460.676926383380 -0.000001651574 -460.676935400909 -0.000009017529 -460.676935264677 0.000000136232 -460.676935575946 -0.000000311269 -460.676935624826 -0.000000048880 -460.676935639367 -0.000000014541 -460.676935643481 -0.000000004114 -460.676935643505 -0.000000000025 -460.676935643515 -0.000000000010 -460.676935644 13 4.583930304255e+02 -2.079822431810e+03 6.584677111571e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27401400. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.803339 -18.751930 -10.021126 -9.947403 -9.922252 -9.917611 -9.912762 -9.905440 -9.903602 -9.903071 -1.001200 -0.923092 -0.769866 -0.699584 -0.681088 -0.650225 -0.583392 -0.551412 -0.498885 -0.469272 -0.436326 -0.421692 -0.411370 -0.395965 -0.394606 -0.380686 -0.371359 -0.369406 -0.349264 -0.345827 -0.314215 -0.302490 -0.287238 -0.253099 -0.236963 -0.223374 -0.207317 -0.077812 -0.014799 0.033488 0.047302 0.094292 0.100350 0.118532 0.120694 0.132697 0.155788 0.159460 0.163837 0.173232 0.177301 0.179836 0.182222 0.206218 0.208973 0.227967 0.234099 0.250694 0.262104 0.267367 0.270148 0.293702 0.300192 0.310936 0.318594 0.350208 0.352945 0.354302 0.362612 0.377720 0.382532 0.410948 0.436243 0.442050 0.448894 0.487913 0.496297 0.503509 0.543308 0.556741 0.577551 0.592336 0.627129 0.653428 0.705577 0.712853 0.768003 0.794292 0.824982 0.828707 0.853024 0.885251 0.909444 0.935741 0.952952 1.008878 1.034340 1.036405 1.053215 1.089592 1.093836 1.112734 1.127606 1.201768 1.224416 1.287654 1.345532 1.501069 1.654232 1.739739 22.316939 22.466842 22.510225 22.560946 22.615100 22.647124 22.695406 22.747241 41.511565 41.558000 29.116039 29.117153 15.956517 15.958465 15.954638 15.955388 15.956987 15.956603 15.955749 15.958136 2.484057 2.816303 1.469510 1.592758 1.514131 1.649169 1.508812 1.584022 1.619336 1.302909 1.332379 1.240705 1.609287 0.935217 1.742894 1.507276 0.982615 1.531662 1.259926 1.408848 1.485996 1.999337 1.531121 2.262927 1.307639 2.430628 1.201377 1.815782 1.398462 1.920485 1.975504 1.074183 1.349049 1.135056 1.262582 1.264474 1.728402 1.531333 1.187894 1.079312 1.274957 1.306097 1.387206 1.759514 1.536563 1.126208 1.484827 1.405388 1.256137 1.186555 1.779276 1.500145 1.279077 1.732318 1.898042 1.785868 1.301804 1.864454 2.442688 1.655086 1.498022 1.562939 2.630095 1.908405 1.213758 2.411052 1.396377 1.944051 2.370136 2.187463 2.791711 3.002020 1.794505 1.945791 2.735156 2.739592 2.350641 2.655434 2.688437 2.591515 3.016473 2.881816 2.925497 3.068495 3.093612 3.199650 2.630933 2.517322 2.508650 2.625341 2.710854 2.599732 2.836184 2.800344 2.716757 2.890069 2.844488 2.935005 5.081633 5.412251 57.409946 57.399502 57.390881 57.402586 57.408303 57.385684 57.400700 57.383596 105.848955 105.840825 4.583930304255D+02 PT260.300S 2018-04-21T17:23:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C H H H H H H H H H H -0.277910 -0.224536 -0.479510 0.266433 -0.447934 -0.355467 -0.214314 -0.208704 0.124881 -0.502744 0.234556 0.234581 0.222476 0.222592 0.259051 0.219921 0.219493 0.228903 0.239115 0.239117 0.00000 -9.91761 -9.91276 -9.90544 -9.90360 -9.90307 -1.00120 -0.92309 -0.76987 -0.69958 -0.68109 -0.65023 -0.58339 -0.55141 -0.49888 -0.46927 -0.43633 -0.42169 -0.41137 -0.39597 -0.39461 -0.38069 -0.37136 -0.36941 -0.34926 -0.34583 -0.31422 -0.30249 -0.28724 -0.25310 -0.23696 -0.22337 -0.20732 -0.07781 -0.01480 0.03349 0.04730 0.09429 0.10035 0.11853 0.12069 0.13270 0.15579 0.15946 0.16384 0.17323 0.17730 0.17984 0.18222 0.20622 0.20897 0.22797 0.23410 0.25069 0.26210 0.26737 0.27015 0.29370 0.30019 0.31094 0.31859 0.35021 0.35294 0.35430 0.36261 0.37772 0.38253 0.41095 0.43624 0.44205 0.44889 0.48791 0.49630 0.50351 0.54331 0.55674 0.57755 0.59234 0.62713 0.65343 0.70558 0.71285 0.76800 0.79429 0.82498 0.82871 0.85302 0.88525 0.90944 0.93574 0.95295 1.00888 1.03434 1.03641 1.05322 1.08959 1.09384 1.11273 1.12761 1.20177 1.22442 1.28765 1.34553 1.50107 1.65423 1.73974 22.31694 22.46684 22.51022 22.56095 22.61510 22.64712 22.69541 22.74724 41.51157 41.55800 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 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 -18.80334 -18.75193 -10.02113 -9.94740 -9.92225 -9.91761 -9.91276 -9.90544 -9.90360 -9.90307 -1.00120 -0.92309 -0.76987 -0.69958 -0.68109 -0.65023 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0.04182 0.07982 0.63424 -0.78649 -0.70027 -0.57931 -0.03967 0.13211 0.22637 0.16108 -0.25650 -0.18465 -0.14261 0.01643 0.09606 0.10174 0.00768 0.00243 0.02512 0.00241 -0.00344 -0.00037 -0.00233 0.00356 0.00534 -0.00361 -0.00083 -0.00025 -0.00086 0.00385 0.00053 0.00003 0.00000 -0.00004 -0.00009 0.00004 -0.00041 0.00149 0.00239 -0.00260 -0.00045 0.00650 -0.00772 -0.02256 0.03257 -0.02561 0.01658 0.07442 -0.00295 -0.04771 0.01744 0.00338 -0.04295 0.04524 -0.03208 -0.08389 0.02773 -0.09702 -0.02368 -0.13845 0.00838 -0.01312 0.00196 -0.08328 0.02904 -0.13077 0.15602 -0.99383 0.62451 -0.14140 -0.31999 -0.01049 -0.21360 -0.26645 0.05900 -1.60326 -0.38311 -0.18255 -0.63803 0.66785 -0.18226 -0.33787 -0.24564 0.20557 -0.05215 0.10119 0.07062 0.07724 0.04425 -0.13489 -0.29785 -0.10294 0.01477 -0.18745 -0.28112 -0.22775 0.07032 0.01045 -0.05044 0.10679 0.03652 -0.06749 0.01621 0.43615 -0.12602 -0.05328 -0.05186 0.06486 -0.09690 -0.27996 -0.22067 0.32044 -0.28425 0.60874 -0.47859 0.09723 -1.45182 0.16366 -0.23035 0.23070 0.04636 -0.20171 -0.32029 1.35787 1.22577 1.22499 -0.12304 -0.16837 -0.06523 -0.39604 0.05629 -0.03150 0.14463 0.03212 0.45046 0.33546 0.01009 -0.01283 -0.17594 -0.01439 0.01584 0.01829 0.00872 -0.01324 0.05805 -0.01161 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1.13241 0.85927 0.95148 0.89653 1.00486 1.14972 1.25789 0.19863 0.35021 0.48142 1.13253 0.85917 0.97487 0.85509 1.25196 1.09634 1.02965 0.39328 0.27583 0.38627 1.17421 0.81419 0.72363 0.67455 0.88348 0.88076 0.93233 0.07196 0.13095 0.20412 1.17438 0.81396 0.75358 0.40883 0.87598 0.91905 0.79256 -0.05274 -0.17934 0.23245 1.17423 0.81424 0.72500 0.66986 0.87586 0.89718 0.92091 0.07766 0.11660 0.18596 1.17447 0.81400 0.75355 0.58412 0.90796 0.95560 0.70412 0.07729 0.14529 0.21710 1.17445 0.81417 0.75195 0.50652 0.88797 0.93708 0.75415 0.00505 0.11450 0.25701 1.17444 0.81421 0.75106 0.50526 0.93013 0.88877 0.76389 0.13222 -0.01589 0.25670 1.17463 0.81387 0.80495 0.26316 0.90898 0.80334 0.73211 0.08923 0.08672 0.18357 1.17436 0.81432 0.75117 0.66882 0.67305 0.97996 0.97744 0.05781 0.19933 0.20625 0.50682 0.25573 0.50685 0.25567 0.50556 0.26805 0.50552 0.26803 0.51016 0.23121 0.51523 0.27214 0.51523 0.27117 0.51330 0.25673 0.50949 0.24979 0.50949 0.24979 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C H H H H H H H H H H -0.282419 -0.254984 -0.490185 0.261301 -0.457503 -0.333501 -0.202850 -0.200797 0.139439 -0.502521 0.237443 0.237476 0.226381 0.226451 0.258625 0.212635 0.213602 0.229968 0.240717 0.240721 0.00000 3.15212963e-01 -5.69963984e-01 -9.80817373e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8012 -1.4487 -0.0025 1.6555 -48.7776 -59.3269 -60.2075 7.6666 0.0017 -0.0059 7.3264 -3.2229 -4.1035 7.6666 0.0017 -0.0059 -22.3392 -1.9254 -0.0054 16.2708 -11.0069 0.0215 -6.4096 3.9150 0.0113 -0.0030 -1503.5763 -465.1054 -80.2498 48.1199 0.0983 0.8544 -0.0068 -0.0738 0.0261 -365.7465 -306.4848 -93.3622 -0.0581 0.0317 -0.3265 0 -460.6769356 9.051E-9 7.306E-4 5.4470056,-2.396162,-3.0508436,5.6999301,0.0012702,-0.0044054 C01 [X(C8H10O2)] 0.315213 -0.569964 -0.0009808 @ 0.000476882 0.000679954 0.000004612 -0.001260883 0.001178231 0.000004922 0.000256328 0.000134475 -0.000012175 -0.001019323 0.000422783 0.000004399 -0.000506319 -0.000666296 -0.000004684 0.001573289 0.000029831 0.000005785 -0.000792948 0.000219001 0.000001976 -0.000182523 0.000754236 0.000003264 0.003395747 -0.002333517 -0.000017299 -0.002127362 -0.000063654 0.000000461 0.000030573 -0.000001761 -0.000096463 0.000033788 0.000002272 0.000111513 0.000015987 0.000026496 0.000032960 0.000018961 0.000030224 -0.000025444 -0.000436594 -0.000189636 -0.000004644 0.000242845 0.000291899 -0.000005051 -0.000316808 -0.000337178 -0.000003874 0.000116735 0.000061204 0.000000059 0.000241028 -0.000119322 0.000398497 0.000240597 -0.000119242 -0.000398816 128.08440000000002 AuxInfo=1/0/N:10,8,7,5,3,6,4,9,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.1/rA:20OO1CC3CC3C3C3C3CHHHHHHHHHH/rB:;;s3;;s4s5;s3;s5s7;s1s2s4;s1;s3;s3;s5;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000297201 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,8,7,5,3,6,4,9,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.1/rA:20OO1CC3CC3C3C3C3CHHHHHHHHHH/rB:;;s3;;s4s5;s3;s5s7;s1s2s4;s1;s3;s3;s5;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31946.inp" -scrdir="/scratch/" chk=000297201-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 000297201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 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| 0.003393 0.000726 0.006826 0.003324 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.807257e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 502.2847524726 120 280 120 37 37 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 0 128.08440000000002 AuxInfo=1/0/N:10,8,7,5,3,6,4,9,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.1/rA:20OO1CC3CC3C3C3C3CHHHHHHHHHH/rB:;;s3;;s4s5;s3;s5s7;s1s2s4;s1;s3;s3;s5;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.332582 0.000000 2.742604 3.794330 0.000000 2.386997 2.461391 1.520308 0.000000 4.923920 4.392539 3.033324 2.536965 0.000000 3.639808 2.883390 2.536188 1.364408 1.509941 0.000000 4.252606 4.990830 1.516984 2.530972 2.528276 2.864337 0.000000 5.062092 5.213007 2.538633 2.880132 1.517906 2.528068 1.356870 0.000000 1.405751 1.255616 2.604381 1.493675 3.876669 2.443632 3.921515 4.373597 0.000000 1.477001 2.718347 4.216648 3.747206 6.258465 4.869718 5.728900 6.516417 2.433141 0.000000 2.655281 4.070883 1.109352 2.161869 3.815787 3.263675 2.165796 3.268151 2.865837 4.031721 0.000000 2.651999 4.069554 1.109287 2.161933 3.818465 3.265159 2.165896 3.269650 2.864148 4.028323 1.749451 0.000000 5.592132 4.860286 3.819627 3.263297 1.112476 2.150831 3.263922 2.169909 4.487658 6.871501 4.734634 4.401467 0.000000 5.590448 4.860325 3.817067 3.261929 1.112519 2.150774 3.262565 2.169857 4.486762 6.870110 4.394835 4.734719 1.756804 0.000000 3.975724 2.518745 3.520310 2.119526 2.243753 1.098629 3.962943 3.531315 2.599496 4.965462 4.162421 4.163524 2.575695 2.577099 0.000000 4.904506 5.954765 2.231933 3.524357 3.522714 3.962670 1.098693 2.128030 4.814215 6.351575 2.575199 2.573775 4.176380 4.175385 5.061297 0.000000 6.137527 6.287272 3.531585 3.978246 2.239434 3.523170 2.131567 1.098430 5.471482 7.599457 4.178707 4.179857 2.586593 2.588002 4.444027 2.453596 0.000000 2.056652 3.787477 4.574440 4.442968 6.979444 5.681980 6.079429 7.032859 3.318342 1.099478 4.238645 4.234769 7.629733 7.627922 5.910938 6.536890 8.081521 0.000000 2.130812 2.700800 4.740270 4.101147 6.512899 5.084805 6.214598 6.901301 2.726353 1.104036 4.437468 4.775458 7.190481 6.966530 5.039497 6.895199 7.987328 1.816272 0.000000 2.130817 2.700676 4.740227 4.101119 6.512968 5.084852 6.213752 6.900592 2.726256 1.104036 4.778857 4.434756 6.968035 7.189837 5.039544 6.893835 7.986234 1.816276 1.796081 0.000000 C8H10O2 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 0 128.08440000000002 AuxInfo=1/0/N:10,8,7,5,3,6,4,9,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.1/rA:20OO1CC3CC3C3C3C3CHHHHHHHHHH/rB:;;s3;;s4s5;s3;s5s7;s1s2s4;s1;s3;s3;s5;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 3.0992083 0.7914788 0.6379874 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= 3240 NPrTT= 16530 LenC2= 3091 LenP2D= 11069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.17D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -460.472064328008 -460.417526357415 0.054537970593 -460.581345973626 -0.163819616212 -460.582372935863 -0.001026962237 -460.647945628706 -0.065572692843 -460.676513129418 -0.028567500712 -460.676821155858 -0.000308026439 -460.676882243849 -0.000061087992 -460.676893243317 -0.000010999467 -460.676925756717 -0.000032513400 -460.676925338058 0.000000418659 -460.676925992318 -0.000000654260 -460.676925998689 -0.000000006371 -460.676926031751 -0.000000033062 -460.676926033109 -0.000000001358 -460.676926033114 -0.000000000005 -460.676926033114 0.000000000000 -460.676926033 17 4.583930512937e+02 -2.079822392079e+03 6.584676622793e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27401600. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27397063. 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= 7260 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= 4.87D-15 1.59D-09 XBig12= 1.93D+02 7.78D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.87D-15 1.59D-09 XBig12= 9.52D+01 2.34D+00. 60 vectors produced by pass 2 Test12= 4.87D-15 1.59D-09 XBig12= 2.70D-01 6.78D-02. 60 vectors produced by pass 3 Test12= 4.87D-15 1.59D-09 XBig12= 9.01D-05 1.36D-03. 34 vectors produced by pass 4 Test12= 4.87D-15 1.59D-09 XBig12= 1.54D-08 1.66D-05. 5 vectors produced by pass 5 Test12= 4.87D-15 1.59D-09 XBig12= 1.87D-12 1.45D-07. 1 vectors produced by pass 6 Test12= 4.87D-15 1.59D-09 XBig12= 6.89D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 280 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.258 -15.262 94.967 0.005 0.001 50.908 196.463 -49.190 198.968 0.000 -0.014 79.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT511.700S 2018-04-21T17:25:23.000+02:00 -18.80334 -18.75193 -10.02113 -9.94740 -9.92225 -9.91761 -9.91276 -9.90544 -9.90360 -9.90307 -1.00120 -0.92309 -0.76986 -0.69958 -0.68109 -0.65023 -0.58339 -0.55141 -0.49888 -0.46927 -0.43633 -0.42169 -0.41137 -0.39597 -0.39461 -0.38069 -0.37136 -0.36941 -0.34926 -0.34583 -0.31421 -0.30249 -0.28724 -0.25310 -0.23696 -0.22337 -0.20732 -0.07781 -0.01480 0.03349 0.04730 0.09429 0.10035 0.11853 0.12069 0.13270 0.15579 0.15946 0.16384 0.17323 0.17730 0.17984 0.18222 0.20622 0.20897 0.22797 0.23410 0.25069 0.26210 0.26729 0.27015 0.29370 0.30018 0.31094 0.31859 0.35021 0.35295 0.35430 0.36261 0.37772 0.38253 0.41095 0.43625 0.44206 0.44890 0.48791 0.49630 0.50351 0.54331 0.55674 0.57756 0.59234 0.62713 0.65345 0.70558 0.71286 0.76800 0.79429 0.82497 0.82871 0.85302 0.88524 0.90944 0.93573 0.95295 1.00888 1.03433 1.03640 1.05320 1.08959 1.09381 1.11273 1.12760 1.20177 1.22441 1.28765 1.34552 1.50107 1.65423 1.73974 22.31694 22.46684 22.51022 22.56094 22.61510 22.64712 22.69540 22.74724 41.51156 41.55800 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 O O C C C C C C C C H H H H H H H H H H -0.282417 -0.254976 -0.490239 0.261374 -0.457563 -0.333533 -0.202840 -0.200745 0.139431 -0.502534 0.237443 0.237476 0.226383 0.226454 0.258639 0.212638 0.213595 0.229975 0.240719 0.240723 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.282417 -0.254976 -0.015321 0.261374 -0.004727 -0.074894 0.009798 0.012849 0.139431 0.208883 0.00000 -2.99045997e-01 -5.78620867e-01 9.81503808e-04 1.21258195e+02 -1.52620257e+01 9.49674185e+01 4.97649108e-03 1.43017635e-03 5.09083773e+01 -15.3835 -10.0059 -0.0003 0.0003 0.0006 8.0153 59.6544 81.2230 118.7820 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 59.5627 81.1315 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0.6429 2.7079 1.5913 0.8632 1.3487 0.8275 0.9783 3.3664 1.0279 0.9332 1.1518 0.8723 0.9081 0.9110 4.6584 1.3599 1.8260 2.7791 1.7825 1.4243 1.3533 1.3383 1.3054 1.3313 15.7117 11.8368 11.1490 5.3868 5.6625 5.5025 5.4489 5.8050 6.2294 6.1363 6.2611 6.3554 6.4156 3.3312 0.0959 1.0992 1.6259 6.8553 0.5753 16.3543 0.2645 0.1933 0.1953 7.0966 0.5330 2.1997 87.9680 0.5072 9.4991 13.4254 1.0534 9.8698 6.9557 3.5623 16.4759 13.7030 2.2875 123.5319 1.3604 0.0343 47.6970 2.1281 0.0313 0.0889 281.3798 1.0062 0.4389 7.3637 3.1696 20.1097 9.3586 28.9906 13.3916 9.0734 184.0155 33.6887 6.2151 36.8185 20.4071 21.6203 38.8416 16.0582 28.4916 7.5248 11.0638 51.6026 18.5571 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.14 0.00 0.00 0.29 0.00 0.00 0.17 0.00 0.00 0.06 0.00 0.00 -0.21 0.00 0.00 -0.10 0.00 0.00 0.13 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 -0.22 -0.03 0.08 0.24 0.03 -0.08 0.24 0.08 -0.12 -0.33 -0.08 0.13 -0.33 0.00 0.00 -0.17 0.00 0.00 0.24 0.00 0.00 -0.08 0.00 0.00 -0.39 0.07 -0.11 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