Gaussian 09 GINC-KIMIK2035 CBGUSER 000090428 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0505 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:1.3,6.1/rA:20OOOOO1CCCCC3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s6;s7;s8;s9;s9;s1;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32649.inp" -scrdir="/scratch/" chk=000090428.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 6 16 7 18 8 19 9 20 10 7 8 11 9 12 10 13 14 15 17 1.4283 0.9722 1.4271 0.9725 1.4204 0.9727 1.4242 0.9726 1.2271 1.5364 1.5351 1.0969 1.5297 1.0951 1.5157 1.0944 1.0934 1.0949 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 9 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 7 7 14 5 5 8 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 16 18 19 20 7 8 11 8 11 11 6 9 12 9 12 12 6 10 13 10 13 13 7 14 15 14 15 15 8 17 17 108.0636 107.816 107.9037 107.4117 108.6968 109.6451 106.3499 114.3041 109.7277 107.8213 109.7962 108.544 107.2067 112.1406 111.3489 107.6317 108.4771 108.583 108.1285 112.4798 111.1867 107.8686 108.9031 107.7955 107.6733 111.8992 111.5292 108.8825 124.2002 120.0457 115.7148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 20 20 20 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 2 2 2 6 6 6 12 12 12 3 3 6 6 13 13 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 7 7 7 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 8 11 6 9 12 6 10 13 7 14 15 2 9 12 2 9 12 2 9 12 3 10 13 3 10 13 3 10 13 4 14 15 4 14 15 4 14 15 5 17 5 17 5 17 -58.3951 67.2082 -176.4719 59.5838 -63.3202 -179.318 -54.6333 67.891 -175.3208 58.0872 179.6856 -62.9918 -176.8937 -56.1383 64.5349 60.2681 -178.9765 -58.3033 -60.9765 59.7789 -179.5479 56.127 -63.9989 174.9013 178.4492 58.3234 -62.7764 -59.2596 -179.3854 59.5148 -59.8761 -178.9423 58.8129 178.6474 59.5812 -62.6637 55.8466 -63.2196 174.5356 -3.1484 174.5644 116.9162 -65.371 -120.1033 57.6096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3090 LenP2D= 11094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.29D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00328 0.00416 0.00736 0.01004 0.01245 0.01377 0.02180 0.03596 0.04052 0.04456 0.04741 0.05095 0.05188 0.05632 0.05906 0.06819 0.07792 0.08017 0.08835 0.11611 0.13878 0.14428 0.15696 0.16033 0.16319 0.16456 0.17667 0.18090 0.18294 0.20288 0.20422 0.21814 0.22531 0.26256 0.28772 0.29567 0.29686 0.33341 0.33978 0.34214 0.34261 0.34405 0.34535 0.37920 0.39794 0.41923 0.43774 0.46411 0.51498 0.52653 0.52888 0.54658 0.88991 RFO step: Lambda=-3.39997974D-07. 1 2 3 0.00259430 0.00000364 0.00000000 0.00000246 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 D38 D39 D40 D41 D42 D43 D44 D45 2.79059 1.88845 2.81251 1.87881 2.79538 1.88645 2.76117 1.87820 2.38198 2.91999 2.91502 2.09393 2.90440 2.08487 2.90139 2.08234 2.08087 2.10904 2.10506 1.85855 1.89640 1.85220 1.87552 1.95360 1.90472 1.81278 1.98696 1.91570 1.88067 1.92590 1.90788 1.80279 1.97216 1.93970 1.90774 1.92269 1.82420 1.85013 1.99320 1.94134 1.92345 1.93084 1.85760 1.94241 1.93320 1.90899 1.89009 2.16253 2.11359 2.00347 -1.08364 1.13187 3.13400 1.09920 -1.07990 -3.10936 -0.74027 1.40835 -2.84235 0.77006 2.87137 -1.35605 3.11325 -1.02802 1.12409 0.94290 3.08481 -1.04626 -1.16662 0.97529 3.12740 1.03365 -1.01271 3.07990 -3.05314 1.18370 -1.00688 -0.92414 -2.97049 1.12211 -1.03679 -3.09236 1.10885 3.09447 1.03891 -1.04308 0.92478 -1.13079 3.07042 -1.91152 1.13968 0.19070 -3.04128 2.39067 -0.84132 0.00007 0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00004 0.00005 0.00006 0.00001 -0.00003 -0.00007 -0.00006 0.00001 0.00000 -0.00003 -0.00003 0.00002 -0.00012 0.00000 0.00014 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00011 0.00004 0.00003 0.00004 0.00004 -0.00005 0.00006 -0.00001 -0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00003 0.00003 -0.00002 0.00007 -0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00005 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00005 -0.00003 -0.00005 0.00003 0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00005 0.00001 0.00005 0.00001 -0.00001 0.00007 -0.00006 0.00000 0.00004 0.00004 -0.00003 0.00000 0.00003 0.00006 -0.00008 0.00002 0.00002 0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00023 -0.00008 0.00008 -0.00003 -0.00002 0.00008 -0.00001 -0.00012 0.00007 0.00006 -0.00007 -0.00003 0.00000 -0.00003 -0.00007 -0.00002 0.00001 0.00012 0.00007 -0.00012 0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00004 -0.00009 -0.00005 0.00012 -0.00027 -0.00014 -0.00030 0.00010 0.00005 0.00010 0.00161 0.00170 0.00156 0.00025 0.00024 0.00027 0.00091 0.00101 0.00095 0.00082 0.00093 0.00086 0.00092 0.00103 0.00097 0.00011 0.00011 0.00012 0.00025 0.00025 0.00026 0.00021 0.00020 0.00022 0.00024 0.00025 0.00020 0.00013 0.00013 0.00009 0.00018 0.00018 0.00014 0.00130 0.00119 0.00126 0.00116 0.00135 0.00124 0.00000 0.00004 -0.00008 0.00001 -0.00007 0.00001 0.00012 -0.00005 0.00000 0.00021 -0.00020 -0.00002 -0.00020 -0.00009 0.00010 0.00010 -0.00011 -0.00005 0.00010 -0.00042 0.00014 0.00114 0.00011 0.00011 0.00039 0.00022 -0.00041 -0.00047 0.00022 -0.00088 0.00005 0.00048 -0.00007 0.00052 -0.00006 0.00046 0.00006 -0.00020 -0.00006 -0.00021 -0.00004 -0.00014 -0.00021 0.00024 0.00010 0.00015 -0.00015 0.00049 -0.00013 -0.00038 -0.00097 -0.00112 -0.00059 -0.00029 0.00036 0.00017 -0.00073 -0.00051 -0.00061 0.00012 0.00003 -0.00015 0.00252 0.00189 0.00215 0.00222 0.00159 0.00185 0.00256 0.00193 0.00220 0.00215 0.00179 0.00207 0.00231 0.00195 0.00222 0.00160 0.00123 0.00151 -0.00210 -0.00181 -0.00178 -0.00096 -0.00067 -0.00065 -0.00154 -0.00126 -0.00123 -0.00076 -0.00098 -0.00018 -0.00040 -0.00055 -0.00076 -0.00001 0.00011 -0.00014 0.00001 -0.00003 0.00006 0.00010 -0.00005 0.00003 0.00026 -0.00028 0.00000 -0.00019 -0.00009 0.00015 0.00010 -0.00010 -0.00004 0.00010 -0.00045 0.00012 0.00091 0.00003 0.00019 0.00036 0.00020 -0.00033 -0.00048 0.00010 -0.00080 0.00011 0.00041 -0.00010 0.00052 -0.00010 0.00039 0.00004 -0.00019 0.00007 -0.00015 -0.00016 -0.00013 -0.00022 0.00021 0.00009 0.00015 -0.00011 0.00041 -0.00018 -0.00026 -0.00124 -0.00125 -0.00089 -0.00018 0.00041 0.00027 0.00087 0.00119 0.00095 0.00036 0.00027 0.00012 0.00342 0.00290 0.00310 0.00304 0.00252 0.00271 0.00349 0.00297 0.00316 0.00226 0.00190 0.00218 0.00256 0.00220 0.00248 0.00180 0.00144 0.00173 -0.00186 -0.00157 -0.00158 -0.00083 -0.00054 -0.00056 -0.00136 -0.00107 -0.00109 0.00053 0.00022 0.00108 0.00076 0.00080 0.00048 2.79058 1.88856 2.81236 1.87882 2.79535 1.88651 2.76127 1.87815 2.38202 2.92025 2.91474 2.09393 2.90422 2.08478 2.90154 2.08244 2.08076 2.10901 2.10516 1.85811 1.89652 1.85311 1.87555 1.95380 1.90508 1.81298 1.98663 1.91522 1.88077 1.92510 1.90799 1.80319 1.97206 1.94022 1.90764 1.92309 1.82424 1.84994 1.99326 1.94120 1.92329 1.93072 1.85739 1.94262 1.93329 1.90914 1.88998 2.16294 2.11341 2.00321 -1.08488 1.13062 3.13312 1.09901 -1.07948 -3.10909 -0.73940 1.40955 -2.84141 0.77042 2.87164 -1.35593 3.11667 -1.02512 1.12718 0.94594 3.08733 -1.04355 -1.16314 0.97826 3.13056 1.03591 -1.01081 3.08209 -3.05058 1.18589 -1.00440 -0.92234 -2.96905 1.12384 -1.03865 -3.09392 1.10726 3.09364 1.03837 -1.04363 0.92341 -1.13186 3.06933 -1.91098 1.13990 0.19178 -3.04052 2.39147 -0.84083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000038 0.009715 0.002594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.905706e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 6 16 7 18 8 19 9 20 10 7 8 11 9 12 10 13 14 15 17 1.4767 0.9993 1.4883 0.9942 1.4793 0.9983 1.4611 0.9939 1.2605 1.5452 1.5426 1.1081 1.5369 1.1033 1.5354 1.1019 1.1011 1.1161 1.114 -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 = 0.0001|-DE/DX = 0.0001|-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 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 6 7 8 9 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 7 7 14 5 5 8 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 16 18 19 20 7 8 11 8 11 11 6 9 12 9 12 12 6 10 13 10 13 13 7 14 15 14 15 15 8 17 17 106.4874 108.6559 106.1232 107.4595 111.9332 109.1326 103.8646 113.8444 109.7615 107.7545 110.3462 109.3133 103.2921 112.9963 111.1369 109.3052 110.1623 104.5191 106.0046 114.2017 111.2308 110.2057 110.6292 106.4329 111.292 110.7641 109.3773 108.2943 123.9038 121.0999 114.7902 -DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-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 = 0.0001|-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 D37 D38 D39 D40 D41 D42 D43 D44 16 16 16 18 18 18 19 19 19 20 20 20 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 2 2 2 6 6 6 12 12 12 3 3 6 6 13 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 6 6 6 7 7 7 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 8 11 6 9 12 6 10 13 7 14 15 2 9 12 2 9 12 2 9 12 3 10 13 3 10 13 3 10 13 4 14 15 4 14 15 4 14 15 5 17 5 17 5 -62.0878 64.8516 179.5651 62.9795 -61.8736 -178.1531 -42.4146 80.6928 -162.8549 44.121 164.5172 -77.6958 178.376 -58.9014 64.4054 54.0242 176.7468 -59.9464 -66.8427 55.88 179.1868 59.2236 -58.0238 176.4654 -174.9318 67.8208 -57.69 -52.9493 -170.1968 64.2925 -59.4038 -177.179 63.5322 177.3002 59.5249 -59.7638 52.9859 -64.7894 175.9219 -109.5218 65.2991 10.9263 -174.2528 136.9751 -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 = -0.0001|-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|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0505 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:1.3,6.1/rA:20OOOOO1CCCCC3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s6;s7;s8;s9;s9;s1;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.660580 0.000000 2.771833 4.279082 0.000000 4.179740 2.791761 6.151249 0.000000 3.534239 4.817543 2.679489 6.329639 0.000000 1.428332 2.425330 2.399241 3.778912 3.484747 0.000000 2.409915 1.427057 3.794635 2.404130 4.179382 1.536426 0.000000 2.423046 2.987950 1.420403 4.984101 2.427802 1.535148 2.580470 0.000000 2.882873 2.401059 4.941918 1.424153 5.483319 2.544059 1.529725 3.932325 0.000000 2.975356 3.596319 2.384790 5.287084 1.227112 2.536446 3.067405 1.515742 4.473189 0.000000 2.031123 2.689953 2.618083 4.094900 4.370075 1.096919 2.168318 2.142578 2.787000 3.461453 0.000000 2.722213 2.039704 4.128586 2.592521 3.775611 2.187455 1.095121 2.843831 2.134056 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1.103263 2.860563 2.168076 2.909978 3.108681 0.000000 3.427176 2.637619 2.073950 5.204935 3.256546 2.196544 2.843631 1.101925 4.260058 2.177209 2.534628 3.200801 0.000000 2.703409 3.431619 5.223778 2.063442 4.405380 2.829083 2.185110 4.285436 1.101147 4.798162 3.132291 2.546476 4.826185 0.000000 3.384280 2.742365 5.138026 2.136549 5.232947 2.815683 2.178538 4.235482 1.116058 5.202816 2.576724 3.088922 4.430085 1.797119 0.000000 0.999325 4.021292 3.234725 4.447145 2.072471 2.004240 2.674078 2.643774 3.328456 2.608672 2.870755 2.572347 3.658105 2.928347 3.951108 0.000000 4.035258 4.429054 2.737790 6.472451 2.068882 3.574347 4.181984 2.243311 5.657706 1.113951 4.381573 3.862030 2.525253 5.893412 6.199091 3.674093 0.000000 4.060184 0.994223 4.387904 3.215568 4.838111 2.690493 2.037212 3.269616 2.657185 4.322800 2.583406 2.881941 2.830170 3.674887 2.504585 4.490098 5.010004 0.000000 2.359034 4.727366 0.998268 6.302726 3.280096 2.490326 3.991681 2.001223 4.969517 2.693201 2.667286 4.339606 2.868400 4.941670 5.084211 2.749386 3.235512 4.826475 0.000000 4.783073 2.392063 6.320014 0.993901 5.369358 3.996876 2.510731 4.996306 1.998556 5.479230 4.287222 2.713365 4.941678 2.869302 2.499122 4.885429 6.339074 2.734282 6.481295 0.000000 2.1009825 0.7409707 0.7349203 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. 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= 3240 NPrTT= 16530 LenC2= 3094 LenP2D= 11078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.83D-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 -571.675682330810 -571.749467043491 -0.073784712681 -571.856609637643 -0.107142594152 -571.450274863572 0.406334774071 -571.864481603209 -0.414206739637 -571.906852842909 -0.042371239701 -571.907396317646 -0.000543474736 -571.907480917250 -0.000084599604 -571.907484554764 -0.000003637515 -571.907562792476 -0.000078237712 -571.907562796536 -0.000000004060 -571.907562891500 -0.000000094964 -571.907562935567 -0.000000044067 -571.907562944686 -0.000000009120 -571.907562944973 -0.000000000286 -571.907562944989 -0.000000000016 -571.907562944987 0.000000000002 -571.907562945 17 5.702187927909e+02 -2.512438659701e+03 7.857233059873e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27401806. 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. -9.81049927e-01 -4.02966566e-02 -6.41109329e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006357171 -0.027913993 0.004228207 -0.001497850 0.031542408 -0.007662460 0.013164931 -0.005012040 -0.028221790 -0.018276050 0.004697915 0.022481643 0.029850373 -0.008098549 0.020464006 -0.014224781 0.018217913 -0.005579281 0.003168660 -0.022748132 0.006482025 0.005335636 -0.001160797 0.003773826 0.004846967 -0.004726624 0.003391088 -0.024609711 0.016704060 -0.010101452 0.000066566 -0.005669855 -0.003416031 0.000295012 0.006340955 0.002810752 -0.002043018 0.002870506 -0.006004458 0.000166555 -0.002238878 0.003595198 0.005346624 -0.012157290 -0.010955318 0.002842242 0.005712451 0.019196630 -0.007551025 0.008905281 0.000628003 -0.003433564 -0.007285631 -0.017155801 0.003151507 -0.012055211 0.012734947 -0.002956244 0.014075510 -0.010689734 0.031542408 0.012481139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -571.929675510284 -571.929725261008 -0.000049750725 -571.929724095881 0.000001165127 -571.929726356153 -0.000002260272 -571.929726396068 -0.000000039915 -571.929726454534 -0.000000058465 -571.929726458473 -0.000000003939 -571.929726458511 -0.000000000038 -571.929726458526 -0.000000000015 -571.929726458532 -0.000000000006 -571.929726459 10 5.694299532573e+02 -2.503135773202e+03 7.817740951582e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27401300. 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. (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 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 -18.806581 -18.795261 -18.794628 -18.784863 -18.762524 -10.020559 -9.985123 -9.983985 -9.975381 -9.955336 -0.999734 -0.968734 -0.960979 -0.944018 -0.927875 -0.731452 -0.686847 -0.624698 -0.580591 -0.545566 -0.501216 -0.481161 -0.469054 -0.459723 -0.428658 -0.423432 -0.408671 -0.404777 -0.390857 -0.364087 -0.354493 -0.341697 -0.316444 -0.301128 -0.283063 -0.274023 -0.273622 -0.246095 -0.229497 -0.222900 -0.117938 -0.007374 0.035959 0.052458 0.064786 0.076463 0.088594 0.096389 0.104080 0.115553 0.130627 0.139647 0.142539 0.156726 0.162492 0.192133 0.197796 0.225898 0.233276 0.250637 0.261609 0.296360 0.312229 0.324400 0.347321 0.348813 0.369409 0.390164 0.399989 0.406069 0.415642 0.447569 0.458797 0.490132 0.498748 0.603640 0.613576 0.620107 0.647805 0.651562 0.678501 0.703985 0.734809 0.755978 0.763627 0.798033 0.819717 0.838684 0.845771 0.887489 0.907480 0.923051 0.937606 0.969314 0.995352 0.999059 1.050826 1.054403 1.084457 1.098716 1.124843 1.153886 1.161469 1.222192 1.353219 1.572420 1.581701 1.656591 1.700639 1.736646 22.350188 22.455578 22.537269 22.584847 22.612591 41.446218 41.459003 41.478235 41.498426 41.508486 29.117342 29.118787 29.118327 29.118271 29.118863 15.956275 15.957495 15.958635 15.958465 15.958731 2.568698 2.461804 2.518284 2.644008 2.616278 1.834735 1.758859 1.678908 1.543673 1.673342 1.478005 1.690939 1.511007 1.420639 1.631733 1.614259 2.152102 1.559689 1.459122 1.781197 1.562867 2.162241 2.192178 2.139030 2.237984 2.340387 2.273190 2.265060 2.310322 2.253243 2.121834 1.864353 1.600955 1.764903 1.952364 1.575718 1.614122 1.829991 1.489181 1.530088 1.594271 1.440304 2.081727 1.593727 1.924333 1.534034 1.776649 1.730967 2.007833 2.318417 1.736920 1.305514 1.795644 1.991739 2.087513 1.476688 2.109938 1.958499 1.902377 2.113054 2.077200 2.028806 2.682257 2.198550 1.934037 2.605532 2.405129 2.520003 2.525908 2.422235 2.595363 2.432919 2.830207 2.714901 2.773099 2.909339 2.819434 2.927731 3.001696 3.063149 2.971749 2.899134 2.607586 2.869157 2.893643 2.915855 2.708062 2.780981 2.643301 2.707270 2.697825 2.890411 2.656564 2.869988 3.346829 4.791419 4.919252 4.800345 4.815725 5.075439 57.415351 57.405123 57.404596 57.387542 57.373680 105.851681 105.851258 105.849217 105.847232 105.845439 5.694299532573D+02 PT1578.400S 2017-06-16T20:07:04.000+02:00 Mulliken 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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 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 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 1.13236 0.85945 0.94471 0.92440 1.30670 1.13079 0.99579 0.51941 0.40325 0.23315 1.13240 0.85944 0.94806 0.92062 1.31733 1.12434 0.98245 0.52974 0.40646 0.22446 1.13241 0.85938 0.95175 0.92059 1.15950 1.06362 1.19414 0.41634 0.30699 0.42154 1.13236 0.85948 0.94844 0.90419 1.14403 1.08221 1.20850 0.41532 0.30498 0.42821 1.13256 0.85915 0.97775 0.87297 1.14191 1.12467 1.09263 0.38951 0.40215 0.22709 1.17445 0.81404 0.74067 0.58894 0.88067 0.85685 0.81104 0.06775 0.15129 0.12918 1.17447 0.81402 0.74460 0.56042 0.88695 0.85758 0.79962 0.06278 0.15976 0.12787 1.17442 0.81402 0.74633 0.56105 0.79435 0.84016 0.92872 0.02718 0.03922 0.17929 1.17439 0.81422 0.74256 0.59982 0.77263 0.85846 0.96057 0.06953 0.08020 0.23956 1.17475 0.81394 0.80868 0.46998 0.81584 0.77089 0.85533 0.15445 0.15149 0.03366 0.51411 0.23604 0.51335 0.20408 0.51101 0.22880 0.51159 0.24131 0.51235 0.31462 0.47001 0.16669 0.50872 0.28015 0.48694 0.17742 0.47514 0.15855 0.48243 0.16834 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 O O O C C C C C H H H H H H H H H H -0.450004 -0.445292 -0.426264 -0.427712 -0.220388 -0.214883 -0.188067 -0.104755 -0.311952 -0.049002 0.249846 0.282565 0.260197 0.247095 0.173029 0.363296 0.211126 0.335633 0.366302 0.349229 0.00000 3.24530837e-01 1.21465430e-02 -1.05104419e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8249 0.0309 -2.6715 2.7961 -68.8171 -61.8258 -61.3187 1.5948 8.6596 -1.3494 -4.8299 2.1614 2.6685 1.5948 8.6596 -1.3494 71.5737 4.5326 -17.6133 16.8589 7.5535 -19.4882 -4.0900 -6.1986 -4.4124 -7.1462 -1592.2826 -350.0629 -320.8471 -45.0176 145.4896 -5.0067 13.6257 34.8730 -27.4604 -243.2943 -322.6235 -118.7598 -18.9232 -6.3732 -2.0748 0 -571.9297265 4.719E-9 5.754E-5 -3.5909161,1.6069155,1.9840006,1.1856889,6.4381742,-1.003236 C01 [X(C5H10O5)] 0.3245308 0.0121465 -1.0510442 @ -0.000007702 -0.000114837 0.000073920 0.000061983 -0.000055390 -0.000086845 -0.000040546 0.000067662 0.000042519 -0.000015636 0.000066734 -0.000002250 0.000055180 -0.000009637 0.000064035 0.000099637 0.000015468 -0.000127124 -0.000128845 0.000073668 0.000197520 0.000006336 0.000036632 -0.000041877 0.000111062 -0.000009605 -0.000052511 -0.000092691 -0.000020292 -0.000028675 -0.000026097 0.000024432 0.000028734 -0.000047824 -0.000032902 -0.000038210 0.000024700 -0.000035540 -0.000028924 -0.000033838 0.000022978 -0.000019914 -0.000007458 0.000002435 0.000039853 -0.000024133 0.000073429 -0.000001805 0.000027515 -0.000001676 -0.000011388 -0.000003323 0.000001558 0.000004895 0.000031602 -0.000081362 -0.000032287 0.000010079 -0.000023759 0.000020337 140.0505 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:1.3,6.1/rA:20OOOOO1CCCCC3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s6;s7;s8;s9;s9;s1;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000090428 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0505 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:1.3,6.1/rA:20OOOOO1CCCCC3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s6;s7;s8;s9;s9;s1;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1120.inp" -scrdir="/scratch/" chk=000090428-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 000090428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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| 0.000286 0.000091 0.017904 0.007587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.527467e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 580.0019948030 120 280 120 40 40 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 0 140.0505 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:1.3,6.1/rA:20OOOOO1CCCCC3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s6;s7;s8;s9;s9;s1;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.805211 0.000000 2.885403 4.306544 0.000000 4.349508 2.891248 6.296330 0.000000 2.823459 4.110165 3.309814 5.237619 0.000000 1.476718 2.490359 2.478042 3.850987 2.902619 0.000000 2.504583 1.488314 3.873254 2.465676 3.256827 1.545190 0.000000 2.460365 2.973333 1.479253 5.052959 2.470862 1.542560 2.587320 0.000000 3.025075 2.467864 5.043759 1.461148 4.462182 2.570099 1.536945 3.955594 0.000000 2.982030 3.718793 2.384170 5.509492 1.260491 2.584304 3.207082 1.535351 4.626133 0.000000 2.047609 2.798337 2.643795 4.157450 3.966512 1.108062 2.184766 2.156324 2.790295 3.505242 0.000000 2.817901 2.046292 4.239751 2.660659 2.656631 2.198696 1.103264 2.860564 2.168076 2.909979 3.108682 0.000000 3.427176 2.637619 2.073951 5.204935 3.256546 2.196544 2.843630 1.101925 4.260058 2.177209 2.534629 3.200802 0.000000 2.703408 3.431618 5.223778 2.063442 4.405379 2.829083 2.185110 4.285436 1.101147 4.798162 3.132291 2.546475 4.826185 0.000000 3.384280 2.742364 5.138026 2.136549 5.232946 2.815683 2.178538 4.235482 1.116058 5.202815 2.576724 3.088922 4.430085 1.797119 0.000000 0.999325 4.021292 3.234725 4.447145 2.072470 2.004240 2.674078 2.643774 3.328456 2.608671 2.870755 2.572347 3.658105 2.928347 3.951108 0.000000 4.035258 4.429055 2.737790 6.472451 2.068882 3.574347 4.181984 2.243311 5.657706 1.113951 4.381573 3.862031 2.525254 5.893412 6.199091 3.674093 0.000000 4.060183 0.994222 4.387904 3.215567 4.838110 2.690492 2.037211 3.269615 2.657185 4.322800 2.583406 2.881941 2.830169 3.674886 2.504584 4.490097 5.010004 0.000000 2.359033 4.727366 0.998268 6.302725 3.280097 2.490326 3.991680 2.001223 4.969517 2.693201 2.667285 4.339606 2.868400 4.941669 5.084210 2.749386 3.235512 4.826474 0.000000 4.783073 2.392063 6.320015 0.993901 5.369357 3.996876 2.510732 4.996307 1.998556 5.479231 4.287223 2.713364 4.941677 2.869302 2.499122 4.885429 6.339074 2.734282 6.481295 0.000000 C5H10O5 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 0 140.0505 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:1.3,6.1/rA:20OOOOO1CCCCC3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s8;s6;s7;s8;s9;s9;s1;s10;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 2.1009827 0.7409706 0.7349203 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= 3094 LenP2D= 11078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.83D-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 -571.720754578066 -571.788090914621 -0.067336336555 -571.889983221899 -0.101892307277 -571.529328303622 0.360654918277 -571.890662880216 -0.361334576594 -571.929113245765 -0.038450365549 -571.929489220721 -0.000375974955 -571.929559186382 -0.000069965661 -571.929562687924 -0.000003501542 -571.929731821773 -0.000169133848 -571.929731859647 -0.000000037874 -571.929731874376 -0.000000014729 -571.929731933327 -0.000000058951 -571.929731938500 -0.000000005173 -571.929731938812 -0.000000000312 -571.929731938817 -0.000000000004 -571.929731938823 -0.000000000006 -571.929731939 17 5.694300423951e+02 -2.503136014738e+03 7.817742456014e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27401500. 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=27396918. 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= 5.08D-15 1.59D-09 XBig12= 8.80D+01 4.03D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.08D-15 1.59D-09 XBig12= 1.88D+01 1.05D+00. 60 vectors produced by pass 2 Test12= 5.08D-15 1.59D-09 XBig12= 4.83D-02 2.44D-02. 60 vectors produced by pass 3 Test12= 5.08D-15 1.59D-09 XBig12= 2.19D-05 5.26D-04. 38 vectors produced by pass 4 Test12= 5.08D-15 1.59D-09 XBig12= 2.07D-09 4.83D-06. 3 vectors produced by pass 5 Test12= 5.08D-15 1.59D-09 XBig12= 2.33D-13 4.71D-08. InvSVY: IOpt=1 It= 1 EMax= 4.17D-15 Solved reduced A of dimension 281 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.677 -3.071 69.458 -0.499 0.474 65.636 103.991 -12.635 136.111 -8.201 4.538 112.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT526.400S 2017-06-16T20:09:24.000+02:00 -18.80657 -18.79526 -18.79462 -18.78485 -18.76252 -10.02055 -9.98512 -9.98399 -9.97539 -9.95533 -0.99973 -0.96873 -0.96098 -0.94401 -0.92788 -0.73146 -0.68685 -0.62470 -0.58059 -0.54556 -0.50121 -0.48116 -0.46906 -0.45972 -0.42866 -0.42343 -0.40867 -0.40478 -0.39086 -0.36408 -0.35449 -0.34170 -0.31644 -0.30113 -0.28306 -0.27402 -0.27362 -0.24609 -0.22949 -0.22290 -0.11794 -0.00737 0.03596 0.05246 0.06479 0.07646 0.08860 0.09638 0.10408 0.11555 0.13063 0.13965 0.14254 0.15673 0.16249 0.19214 0.19780 0.22589 0.23328 0.25064 0.26163 0.29637 0.31223 0.32440 0.34732 0.34883 0.36942 0.39017 0.40000 0.40608 0.41566 0.44758 0.45881 0.49013 0.49871 0.60364 0.61358 0.62011 0.64781 0.65157 0.67850 0.70399 0.73481 0.75598 0.76364 0.79804 0.81972 0.83868 0.84578 0.88749 0.90748 0.92306 0.93761 0.96931 0.99535 0.99907 1.05082 1.05440 1.08445 1.09872 1.12484 1.15388 1.16147 1.22219 1.35322 1.57242 1.58170 1.65659 1.70062 1.73664 22.35019 22.45558 22.53727 22.58484 22.61258 41.44623 41.45901 41.47825 41.49843 41.50850 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 O O O C C C C C H H H H H H H H H H -0.449982 -0.445291 -0.426268 -0.427706 -0.220390 -0.215049 -0.187992 -0.104722 -0.311975 -0.048954 0.249906 0.282555 0.260189 0.247102 0.173043 0.363296 0.211100 0.335631 0.366290 0.349215 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O O C C C C C -0.086686 -0.109660 -0.059978 -0.078491 -0.220390 0.034857 0.094563 0.155468 0.108170 0.162147 0.00000 -3.46960163e-01 1.03149066e+00 1.60895052e-01 7.46765119e+01 -3.07113998e+00 6.94584459e+01 -4.98692515e-01 4.74061063e-01 6.56358822e+01 -2.6674 -0.0010 0.0005 0.0008 6.1981 10.7931 53.8718 73.3308 108.5125 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 53.6801 73.3242 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