Gaussian 09 GINC-KIMIK2019 CBGUSER 000015411 EM64L-G09RevD.01 22-Apr-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 128.106 0 1 AuxInfo=1/0/N:7,5,8,6,3,4,2,1/E:(5,6)/CRV:5.1,6.1/rA:16SOO1O1CCCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s2s7;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16275.inp" -scrdir="/scratch/" chk=000015411.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 000015411 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 5 5 5 5 6 6 7 7 7 8 8 2 3 4 6 8 6 7 9 10 11 12 8 13 14 15 16 1.6346 1.4491 1.449 1.7839 1.4241 1.5209 1.5277 1.0967 1.0958 1.0942 1.095 1.5227 1.097 1.0952 1.0944 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 6 7 7 9 1 1 1 5 5 11 5 5 5 8 8 13 2 2 2 7 7 15 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 6 4 6 6 8 7 9 10 9 10 10 5 11 12 11 12 12 8 13 14 13 14 14 7 15 16 15 16 16 108.6105 109.61 97.4344 121.4498 108.1082 108.9502 119.2209 111.7029 109.9289 109.3674 109.3414 109.3491 107.0355 111.9026 107.0964 107.3342 110.8154 111.0778 108.431 111.5901 108.6655 109.8746 109.258 109.8237 107.5309 110.4514 107.8173 109.5184 109.9378 111.3709 107.6381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 5 5 5 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 5 11 12 5 11 12 5 11 12 7 15 16 1 11 12 1 11 12 1 11 12 8 13 14 8 13 14 8 13 14 2 15 16 2 15 16 2 15 16 169.8884 -55.3296 57.8837 -52.6337 -174.2594 69.476 -165.0467 73.3275 -42.937 61.1109 -60.5149 -176.7794 -63.932 175.927 59.0805 58.4745 177.935 -61.4665 -63.0912 56.3693 176.9678 179.6658 -60.8738 59.7248 -57.787 62.7491 -179.8511 64.1176 -175.3463 -57.9465 -178.9889 -58.4528 58.947 57.1353 175.9947 -64.7918 -63.0533 55.8061 175.0196 179.2288 -61.9119 57.3016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 100 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 16 16 16 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= 2346 NPrTT= 11516 LenC2= 2296 LenP2D= 8247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.51D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00632 0.00727 0.01135 0.02901 0.03298 0.04332 0.04694 0.04844 0.05365 0.05668 0.05871 0.06211 0.07816 0.08191 0.08431 0.08477 0.08589 0.10800 0.11427 0.12183 0.12429 0.13564 0.15605 0.16822 0.18661 0.19280 0.22397 0.25019 0.29638 0.29680 0.30186 0.34040 0.34094 0.34126 0.34184 0.34232 0.34286 0.34416 0.34628 0.39929 0.65270 0.96202 RFO step: Lambda=-4.59725929D-06. 1 2 3 0.00224662 0.00000337 0.00000000 0.00000654 0.00000592 0.00000592 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 3.55288 3.04403 3.07077 3.66018 2.81470 2.89984 2.93076 2.09183 2.09256 2.08191 2.08101 2.91182 2.09190 2.09175 2.08609 2.09371 1.85284 1.90558 1.66302 2.13270 1.96074 1.88927 1.90900 1.98430 1.90274 1.86990 1.92188 1.91641 1.86417 1.87685 1.82617 1.79225 1.99365 1.99950 1.95277 1.97052 1.91692 1.90120 1.90236 1.89689 1.87337 1.94189 1.79661 1.91349 1.95195 1.95256 1.90084 3.10344 -0.85004 1.09450 -1.01643 3.14056 1.09888 -2.93436 1.22263 -0.81905 0.94193 -1.18427 3.05724 -1.19805 2.99195 0.97110 1.08485 3.10313 -0.89495 -1.06652 0.95176 -3.04632 -3.07781 -1.05953 1.22557 -1.06828 1.05879 3.10597 1.07261 -3.08351 -1.03633 3.12050 -1.03562 1.01156 1.10095 3.09944 -1.04594 -1.03429 0.96420 3.10200 -3.07084 -1.07235 1.06545 0.00075 -0.00090 -0.00092 -0.00007 0.00015 0.00035 0.00006 0.00001 0.00005 0.00004 0.00007 0.00003 -0.00003 0.00010 0.00005 0.00005 -0.00004 -0.00005 -0.00006 -0.00017 0.00019 0.00013 -0.00001 0.00008 -0.00003 -0.00006 0.00001 -0.00003 0.00003 0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00005 0.00002 0.00001 0.00003 -0.00003 0.00007 0.00002 -0.00012 0.00005 0.00014 -0.00014 -0.00003 0.00006 0.00003 0.00004 0.00009 0.00005 0.00007 0.00002 -0.00001 0.00000 0.00006 0.00004 -0.00003 0.00005 0.00008 0.00004 0.00001 0.00003 -0.00001 0.00002 0.00004 0.00001 0.00003 -0.00001 0.00001 0.00005 0.00001 0.00003 0.00007 0.00003 0.00005 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00343 -0.00138 -0.00101 -0.00073 -0.00013 0.00144 0.00062 0.00023 0.00019 0.00031 0.00045 0.00138 0.00042 0.00023 0.00028 0.00061 0.00029 -0.00166 -0.00145 -0.00113 0.00148 0.00213 -0.00051 0.00028 -0.00005 -0.00120 0.00049 -0.00001 0.00046 0.00009 0.00225 -0.00022 0.00039 -0.00104 -0.00110 0.00001 0.00041 -0.00068 0.00018 -0.00003 0.00011 -0.00052 -0.00039 0.00058 0.00078 -0.00037 -0.00006 0.00368 0.00123 0.00256 -0.00147 -0.00316 -0.00273 -0.00148 -0.00318 -0.00274 -0.00333 -0.00502 -0.00458 -0.00142 -0.00186 -0.00184 0.00054 0.00359 0.00132 -0.00025 0.00280 0.00053 -0.00014 0.00291 0.00064 0.00159 0.00212 0.00210 0.00210 0.00263 0.00261 0.00295 0.00348 0.00345 -0.00073 -0.00105 -0.00083 -0.00138 -0.00171 -0.00149 -0.00160 -0.00192 -0.00170 0.00158 -0.00071 -0.00081 -0.00066 -0.00007 0.00013 -0.00035 -0.00022 -0.00001 -0.00012 -0.00013 -0.00084 -0.00048 0.00013 -0.00009 -0.00032 -0.00038 0.00079 -0.00054 -0.00011 0.00026 -0.00010 0.00031 0.00067 0.00014 -0.00034 -0.00027 -0.00021 -0.00004 0.00013 -0.00044 -0.00028 -0.00042 0.00051 0.00041 -0.00003 -0.00001 0.00011 -0.00032 0.00000 0.00027 0.00097 0.00007 0.00035 -0.00081 -0.00073 0.00024 -0.00041 -0.00026 -0.00040 -0.00014 0.00053 0.00036 0.00047 0.00114 0.00097 0.00048 0.00114 0.00097 0.00093 0.00137 0.00091 0.00046 -0.00025 0.00045 0.00023 -0.00048 0.00022 0.00038 -0.00033 0.00037 0.00112 0.00068 0.00107 0.00158 0.00115 0.00153 0.00125 0.00082 0.00120 -0.00168 -0.00150 -0.00231 -0.00143 -0.00124 -0.00206 -0.00157 -0.00138 -0.00220 0.00501 -0.00209 -0.00182 -0.00139 -0.00019 0.00157 0.00027 0.00002 0.00017 0.00019 0.00031 0.00054 -0.00006 0.00036 0.00019 0.00029 -0.00009 -0.00087 -0.00197 -0.00125 0.00173 0.00203 -0.00017 0.00096 0.00010 -0.00155 0.00022 -0.00022 0.00043 0.00023 0.00180 -0.00051 -0.00004 -0.00053 -0.00069 -0.00001 0.00040 -0.00057 -0.00014 -0.00004 0.00038 0.00047 -0.00033 0.00092 -0.00004 -0.00111 0.00018 0.00328 0.00097 0.00217 -0.00161 -0.00264 -0.00237 -0.00101 -0.00204 -0.00177 -0.00285 -0.00388 -0.00361 -0.00050 -0.00049 -0.00093 0.00100 0.00335 0.00177 -0.00003 0.00232 0.00074 0.00024 0.00259 0.00101 0.00270 0.00280 0.00316 0.00368 0.00378 0.00414 0.00420 0.00430 0.00465 -0.00241 -0.00255 -0.00315 -0.00281 -0.00295 -0.00355 -0.00317 -0.00331 -0.00391 3.55789 3.04195 3.06895 3.65878 2.81450 2.90141 2.93102 2.09185 2.09274 2.08211 2.08132 2.91236 2.09183 2.09211 2.08629 2.09400 1.85275 1.90471 1.66105 2.13145 1.96247 1.89130 1.90882 1.98527 1.90284 1.86835 1.92209 1.91619 1.86460 1.87707 1.82797 1.79174 1.99361 1.99897 1.95208 1.97051 1.91732 1.90063 1.90222 1.89685 1.87375 1.94236 1.79629 1.91441 1.95191 1.95145 1.90102 3.10672 -0.84907 1.09667 -1.01804 3.13792 1.09651 -2.93537 1.22059 -0.82082 0.93907 -1.18815 3.05363 -1.19854 2.99146 0.97017 1.08585 3.10648 -0.89318 -1.06655 0.95408 -3.04558 -3.07757 -1.05694 1.22659 -1.06558 1.06159 3.10913 1.07629 -3.07973 -1.03219 3.12470 -1.03132 1.01622 1.09854 3.09689 -1.04909 -1.03711 0.96125 3.09845 -3.07401 -1.07566 1.06154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000922 0.000172 0.008709 0.002246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.282082e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 5 5 5 5 6 6 7 7 7 8 8 2 3 4 6 8 6 7 9 10 11 12 8 13 14 15 16 1.8801 1.6108 1.625 1.9369 1.4895 1.5345 1.5509 1.107 1.1073 1.1017 1.1012 1.5409 1.107 1.1069 1.1039 1.1079 -DE/DX = 0.0008|-DE/DX = -0.0009|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 2 2 3 3 4 1 6 6 6 7 7 9 1 1 1 5 5 11 5 5 5 8 8 13 2 2 2 7 7 15 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 6 4 6 6 8 7 9 10 9 10 10 5 11 12 11 12 12 8 13 14 13 14 14 7 15 16 15 16 16 106.1602 109.1816 95.2842 122.1945 112.3419 108.2469 109.3774 113.6922 109.0191 107.1373 110.1154 109.8023 106.8092 107.5354 104.6321 102.6885 114.2276 114.5629 111.8854 112.9027 109.8316 108.9309 108.9974 108.6836 107.3361 111.262 102.9384 109.635 111.8386 111.8735 108.9099 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 3 4 6 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 5 5 5 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 5 11 12 5 11 12 5 11 12 7 15 16 1 11 12 1 11 12 1 11 12 8 13 14 8 13 14 8 13 14 2 15 16 2 15 16 2 15 177.8141 -48.704 62.7103 -58.2371 179.9409 62.9614 -168.1267 70.0514 -46.9281 53.9683 -67.8536 175.1669 -68.643 171.4261 55.6398 62.1574 177.7963 -51.2767 -61.1073 54.5316 -174.5414 -176.3456 -60.7067 70.2203 -61.208 60.6641 177.9589 61.4559 -176.6721 -59.3773 178.7915 -59.3365 57.9583 63.08 177.585 -59.9281 -59.2606 55.2444 177.7313 -175.9461 -61.4411 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.106 AuxInfo=1/0/N:7,5,8,6,3,4,2,1/E:(5,6)/CRV:5.1,6.1/rA:16SOO1O1CCCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s2s7;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.634623 0.000000 1.449085 2.506733 0.000000 1.448964 2.522163 2.527917 0.000000 2.742175 2.899965 3.936089 3.156454 0.000000 1.783888 2.570768 2.624692 2.638287 1.520897 0.000000 3.141155 2.421107 4.322204 3.701847 1.527693 2.522970 0.000000 2.640596 1.424070 3.819434 3.067279 2.522735 2.982105 1.522654 0.000000 2.968549 3.304902 4.308246 2.843171 1.096719 2.157083 2.155562 2.793686 0.000000 3.705585 3.894164 4.749471 4.157392 1.095800 2.149250 2.154977 3.465301 1.762876 0.000000 2.351029 3.530375 2.949117 2.863113 2.166403 1.094248 3.476581 3.971956 2.481083 2.500546 0.000000 2.354826 2.814571 2.727252 3.534247 2.170243 1.094983 2.796724 3.366021 3.073789 2.497456 1.775953 0.000000 3.537663 2.697148 4.441115 4.419299 2.147056 2.773337 1.096965 2.150258 3.053083 2.459774 3.776829 2.598634 0.000000 4.128400 3.363242 5.380411 4.457233 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74094 1.22754 0.97485 1.00701 1.17042 0.33277 1.79971 1.79875 1.80040 0.20800 0.20864 0.20722 0.74561 0.73643 0.75723 0.35953 0.44979 0.21758 1.13231 0.85937 0.93296 0.93780 1.03293 1.17848 1.25076 0.24463 0.41043 0.45053 1.13258 0.85897 0.96460 1.01765 1.05488 1.21209 1.12850 0.32049 0.46101 0.38284 1.13255 0.85903 0.95912 1.01945 1.23362 1.21942 0.95167 0.45325 0.46548 0.25730 1.17422 0.81429 0.72173 0.60898 0.85346 0.90561 0.93180 0.07442 0.14045 0.17623 1.17416 0.81411 0.72537 0.72087 0.88873 0.88571 0.95757 0.10126 0.16047 0.21690 1.17422 0.81428 0.72580 0.59905 0.90596 0.85904 0.92847 0.14797 0.03777 0.18264 1.17433 0.81422 0.74738 0.60360 0.72192 0.95398 0.94661 0.04404 0.13026 0.18395 0.51318 0.23558 0.51526 0.23981 0.50842 0.19408 0.50545 0.22199 0.51500 0.26547 0.51474 0.25477 0.51590 0.23702 0.51557 0.24884 5.9649 1.9917 -0.5163 6.3098 -60.0639 -51.2302 -60.6078 -2.3573 -0.3016 -1.9072 -2.7633 6.0704 -3.3072 -2.3573 -0.3016 -1.9072 39.4309 0.4284 -8.7766 7.1395 -3.5771 5.3120 15.0687 0.0652 1.3255 -0.2092 -724.7143 -317.2370 -206.0311 -0.1658 -14.0557 -8.6142 1.6977 8.8419 0.2940 -158.4157 -163.5520 -88.8012 1.8330 -2.4832 -0.1330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.106 AuxInfo=1/0/N:7,5,8,6,3,4,2,1/E:(5,6)/CRV:5.1,6.1/rA:16SOO1O1CCCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s2s7;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.880104 0.000000 1.610834 2.795604 0.000000 1.624981 2.860588 2.832774 0.000000 2.810215 3.062510 4.206804 3.212897 0.000000 1.936881 2.820822 2.952680 2.891894 1.534530 0.000000 3.239212 2.501471 4.614480 3.762727 1.550889 2.583143 0.000000 2.758909 1.489473 4.084121 3.152951 2.576730 3.118519 1.540870 0.000000 2.963623 3.474770 4.487164 2.764102 1.106951 2.165005 2.193496 2.844699 0.000000 3.795580 4.061948 5.057735 4.219121 1.107337 2.140651 2.189761 3.526501 1.777775 0.000000 2.458319 3.786353 3.204255 3.114124 2.226217 1.101702 3.562143 4.117185 2.528738 2.537392 0.000000 2.429241 2.891694 2.996335 3.750076 2.229888 1.101224 2.842745 3.419488 3.118006 2.604118 1.825076 0.000000 3.682531 2.738120 4.792318 4.558069 2.189875 2.844689 1.106985 2.170301 3.106251 2.522004 3.872308 2.665472 0.000000 4.216845 3.444145 5.667090 4.453427 2.178159 3.520699 1.106906 2.166164 2.513011 2.499224 4.384900 3.856134 1.783506 0.000000 3.694403 2.042905 4.831043 4.124338 3.541832 4.112325 2.204181 1.103913 3.864704 4.373630 5.154429 4.233358 2.503485 2.537775 0.000000 2.885048 2.134274 4.335485 2.664159 2.857502 3.502741 2.207686 1.107943 2.679044 3.859682 4.329214 4.076500 3.107729 2.537860 1.799698 0.000000 2.6723385 1.4457676 1.2888454 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= 104 104 104 104 104 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2346 NPrTT= 11516 LenC2= 2281 LenP2D= 8063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.85D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -779.724805116470 -779.737213024608 -0.012407908138 -780.045209128104 -0.307996103495 -780.081287816971 -0.036078688867 -780.170099074951 -0.088811257980 -780.172985138514 -0.002886063563 -780.173301365738 -0.000316227223 -780.173414532781 -0.000113167043 -780.173422631453 -0.000008098672 -780.173502731053 -0.000080099600 -780.173502825714 -0.000000094660 -780.173502830472 -0.000000004759 -780.173502907858 -0.000000077386 -780.173502917266 -0.000000009408 -780.173502917486 -0.000000000219 -780.173502917542 -0.000000000056 -780.173502917560 -0.000000000018 -780.173502917554 0.000000000006 -780.173502918 18 7.790971171808e+02 -2.910960651685e+03 8.163861974916e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15898672. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.34677844e+00 7.83597046e-01 -2.03133457e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 0.077074924 0.046845879 -0.040410734 0.020055532 -0.073495057 -0.046038355 -0.135906229 -0.006371383 -0.101552924 -0.019814629 -0.006739771 0.179562157 0.004971912 -0.000004598 0.005593817 0.023652192 0.042134308 -0.011404958 0.004863493 0.001654100 -0.002912221 0.028080843 -0.002836961 0.013688665 -0.001404952 0.001161576 0.006861742 0.001327592 0.005907156 -0.001351781 -0.004704113 0.004057307 0.001568539 -0.002214722 -0.002828671 -0.004969644 0.001962797 -0.001692610 -0.006718913 0.005681276 -0.001511121 0.002823902 -0.003863951 -0.006150173 -0.004118929 0.000238035 -0.000129981 0.009379636 0.179562157 0.041622171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -780.248939275825 -780.249053717884 -0.000114442059 -780.248924219534 0.000129498350 -780.249070634303 -0.000146414769 -780.249078023619 -0.000007389317 -780.249191530313 -0.000113506693 -780.249191201641 0.000000328671 -780.249191533594 -0.000000331953 -780.249191673197 -0.000000139603 -780.249191734413 -0.000000061216 -780.249191734301 0.000000000112 -780.249191734823 -0.000000000522 -780.249191734848 -0.000000000024 -780.249191734843 0.000000000005 -780.249191735 14 7.774450975245e+02 -2.844777303961e+03 7.849111161120e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15896551. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 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= 5460 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 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 -88.309767 -18.803181 -18.787434 -18.784830 -9.975398 -9.965903 -9.943349 -9.929181 -7.901182 -5.921230 -5.919658 -5.917847 -0.999152 -0.922329 -0.900507 -0.770799 -0.714485 -0.623718 -0.608436 -0.540526 -0.474981 -0.467478 -0.453293 -0.429688 -0.418109 -0.406616 -0.383014 -0.370649 -0.345510 -0.338178 -0.321487 -0.272362 -0.260931 -0.255037 -0.253571 -0.246666 -0.121141 -0.068719 -0.019156 0.009625 0.058559 0.078778 0.083547 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-0.64000 1.05304 -0.48338 -0.65432 -1.56656 0.65403 1.88128 0.72558 1.06870 0.81619 -0.23168 -0.20016 -0.37590 0.13373 -0.06928 -0.01496 0.12071 0.12058 -0.08838 -0.11136 0.08079 0.04849 -0.01272 0.02944 0.03420 0.02271 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74110 1.22729 0.97837 1.00514 1.16358 0.54047 1.79649 1.79742 1.79585 0.20913 0.20991 0.20826 0.69133 0.69448 0.69534 0.39087 0.51554 0.26985 1.13273 0.85901 0.97080 0.94916 0.99603 1.13390 1.16724 0.28173 0.44447 0.44071 1.13290 0.85882 0.98667 1.01861 0.94305 1.20458 1.10293 0.33626 0.49356 0.42859 1.13288 0.85888 0.98165 1.02013 1.23098 1.20579 0.81652 0.49845 0.49987 0.28040 1.17427 0.81430 0.72314 0.62295 0.84392 0.89787 0.92544 0.07720 0.13813 0.16778 1.17443 0.81405 0.73395 0.75498 0.84363 0.82782 0.94194 0.10316 0.17814 0.21254 1.17428 0.81430 0.72589 0.61433 0.89491 0.84669 0.92425 0.14024 0.03924 0.17890 1.17442 0.81420 0.74623 0.62950 0.73193 0.93189 0.91835 0.06138 0.13418 0.18952 0.50685 0.23671 0.50883 0.25078 0.50587 0.20140 0.50365 0.21369 0.51031 0.27316 0.51004 0.27066 0.51106 0.24763 0.50847 0.24889 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O C C C C H H H H H H H H 1.069574 -0.375781 -0.505956 -0.525578 -0.384996 -0.584641 -0.353024 -0.331614 0.256439 0.240389 0.292734 0.282665 0.216527 0.219304 0.241311 0.242647 0.00000 2.32619865e+00 1.09736852e+00 -2.65669102e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9126 2.7892 -0.6753 6.5723 -60.4159 -51.2877 -60.9767 -2.7490 -0.0432 -2.2631 -2.8558 6.2724 -3.4166 -2.7490 -0.0432 -2.2631 46.6802 3.8013 -11.1250 9.0408 -2.4644 4.9385 15.2672 1.2985 1.3771 0.0901 -798.6481 -344.8915 -236.6775 -1.6138 -13.8267 -10.1615 -1.9761 11.7519 -3.0335 -172.4969 -176.2113 -99.9424 1.5348 -1.7900 -0.5449 0 -780.2491917 6.339E-9 3.164E-4 -2.123202,4.6633878,-2.5401859,-2.0438263,-0.0321137,-1.6825893 C01 [X(C4H8O3S1)] 2.3261987 1.0973685 -0.2656691 @ -0.001082345 0.000820207 0.000595201 0.000320097 -0.000606686 -0.000270886 0.000730795 -0.000156739 0.000536823 -0.000104409 -0.000039594 -0.000927992 0.000248481 -0.000172252 0.000191779 -0.000325267 -0.000079792 0.000019069 0.000070364 0.000073347 -0.000057145 0.000036804 -0.000048070 -0.000037053 -0.000007994 0.000018394 0.000000013 -0.000048740 0.000075370 -0.000104258 0.000000359 0.000059293 -0.000048283 -0.000036437 -0.000008043 -0.000087560 0.000021397 -0.000027411 0.000042160 0.000062435 0.000034066 0.000121351 0.000020924 -0.000018774 -0.000058713 0.000093537 0.000076685 0.000085495 128.106 AuxInfo=1/0/N:7,5,8,6,3,4,2,1/E:(5,6)/CRV:5.1,6.1/rA:16SOO1O1CCCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s2s7;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000015411 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H8O3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.106 0 1 AuxInfo=1/0/N:7,5,8,6,3,4,2,1/E:(5,6)/CRV:5.1,6.1/rA:16SOO1O1CCCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s2s7;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16696.inp" -scrdir="/scratch/" chk=000015411-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 000015411 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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| 0.001031 0.000311 0.008401 0.003242 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.802487e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 502.1719244725 104 236 104 36 36 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.106 AuxInfo=1/0/N:7,5,8,6,3,4,2,1/E:(5,6)/CRV:5.1,6.1/rA:16SOO1O1CCCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s2s7;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.880104 0.000000 1.610834 2.795604 0.000000 1.624981 2.860588 2.832774 0.000000 2.810215 3.062509 4.206804 3.212897 0.000000 1.936881 2.820822 2.952680 2.891894 1.534530 0.000000 3.239211 2.501470 4.614480 3.762727 1.550889 2.583143 0.000000 2.758908 1.489473 4.084121 3.152950 2.576730 3.118518 1.540870 0.000000 2.963623 3.474770 4.487164 2.764102 1.106951 2.165004 2.193496 2.844699 0.000000 3.795580 4.061948 5.057736 4.219121 1.107338 2.140652 2.189761 3.526501 1.777775 0.000000 2.458318 3.786353 3.204255 3.114123 2.226217 1.101702 3.562143 4.117184 2.528737 2.537392 0.000000 2.429240 2.891693 2.996335 3.750076 2.229888 1.101224 2.842744 3.419487 3.118005 2.604118 1.825076 0.000000 3.682531 2.738120 4.792319 4.558069 2.189875 2.844689 1.106985 2.170301 3.106251 2.522004 3.872308 2.665472 0.000000 4.216845 3.444145 5.667091 4.453427 2.178159 3.520699 1.106906 2.166165 2.513012 2.499225 4.384899 3.856134 1.783506 0.000000 3.694403 2.042905 4.831043 4.124338 3.541832 4.112325 2.204181 1.103913 3.864703 4.373630 5.154429 4.233357 2.503485 2.537775 0.000000 2.885048 2.134274 4.335485 2.664159 2.857502 3.502741 2.207686 1.107943 2.679044 3.859682 4.329214 4.076500 3.107729 2.537860 1.799698 0.000000 C4H8O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.106 AuxInfo=1/0/N:7,5,8,6,3,4,2,1/E:(5,6)/CRV:5.1,6.1/rA:16SOO1O1CCCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s2s7;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 2.6723391 1.4457677 1.2888455 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= 2346 NPrTT= 11516 LenC2= 2281 LenP2D= 8063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.85D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -779.761170657306 -779.899160019174 -0.137989361868 -779.206185379129 0.692974640045 -779.790282355152 -0.584096976023 -780.162339440392 -0.372057085240 -779.896219395215 0.266120045177 -780.185009454325 -0.288790059109 -780.236902009624 -0.051892555299 -780.248835022955 -0.011933013331 -780.249090599658 -0.000255576703 -780.249110361727 -0.000019762069 -780.249111148339 -0.000000786613 -780.249220532705 -0.000109384366 -780.249220566373 -0.000000033668 -780.249220393574 0.000000172799 -780.249220657245 -0.000000263671 -780.249220668174 -0.000000010929 -780.249220668980 -0.000000000806 -780.249220669358 -0.000000000379 -780.249220669372 -0.000000000014 -780.249220669381 -0.000000000008 -780.249220669 21 7.774449472751e+02 -2.844777130880e+03 7.849110384628e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15896723. IVT= 52450 IEndB= 52450 NGot= 939524096 MDV= 924563117 LenX= 924563117 LenY= 924551860 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= 5460 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15888927. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.80D-15 1.96D-09 XBig12= 1.84D+02 6.81D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.80D-15 1.96D-09 XBig12= 1.70D+02 3.57D+00. 48 vectors produced by pass 2 Test12= 4.80D-15 1.96D-09 XBig12= 7.77D-01 1.51D-01. 48 vectors produced by pass 3 Test12= 4.80D-15 1.96D-09 XBig12= 4.00D-04 2.19D-03. 28 vectors produced by pass 4 Test12= 4.80D-15 1.96D-09 XBig12= 3.98D-08 2.53D-05. 5 vectors produced by pass 5 Test12= 4.80D-15 1.96D-09 XBig12= 2.51D-12 2.10D-07. 3 vectors produced by pass 6 Test12= 4.80D-15 1.96D-09 XBig12= 6.29D-16 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 228 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.394 -2.610 70.437 2.764 -0.600 67.900 187.215 -12.862 134.245 15.209 10.605 182.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT319.600S 2017-04-22T04:29:07.000+02:00 -88.30977 -18.80318 -18.78743 -18.78484 -9.97540 -9.96590 -9.94335 -9.92918 -7.90119 -5.92123 -5.91966 -5.91785 -0.99915 -0.92233 -0.90051 -0.77080 -0.71448 -0.62372 -0.60844 -0.54053 -0.47498 -0.46748 -0.45330 -0.42969 -0.41811 -0.40662 -0.38301 -0.37065 -0.34551 -0.33818 -0.32149 -0.27236 -0.26093 -0.25504 -0.25357 -0.24667 -0.12114 -0.06872 -0.01916 0.00961 0.05856 0.07878 0.08354 0.08739 0.09771 0.12514 0.13096 0.15600 0.16347 0.17275 0.18795 0.20146 0.24693 0.25344 0.25724 0.27554 0.29083 0.30903 0.33308 0.37460 0.38064 0.38386 0.40962 0.44701 0.46777 0.51902 0.55140 0.58876 0.62381 0.64055 0.72715 0.73578 0.74442 0.75140 0.79135 0.84185 0.89307 0.90878 0.93743 0.95115 0.96273 1.00582 1.06503 1.07683 1.08602 1.11195 1.13448 1.23135 1.33284 1.38720 1.46447 1.62281 5.03662 5.05640 5.09175 7.26138 22.43218 22.50921 22.59046 22.61980 41.38772 41.41467 41.47095 191.47982 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O C C C C H H H H H H H H 1.069513 -0.375751 -0.505955 -0.525543 -0.385041 -0.584658 -0.352971 -0.331688 0.256457 0.240397 0.292743 0.282688 0.216524 0.219296 0.241317 0.242672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O O O C C C C 1.069513 -0.375751 -0.505955 -0.525543 0.111813 -0.009227 0.082848 0.152301 0.00000 2.31479094e+00 1.11760291e+00 -2.80063133e-01 8.93944385e+01 -2.61025268e+00 7.04371032e+01 2.76436799e+00 -6.00250155e-01 6.79004829e+01 -11.0206 -0.0022 -0.0012 0.0010 16.1184 20.1538 111.7282 166.8799 215.1092 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 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 111.6861 166.8598 215.0941 222.0296 281.9552 305.2442 346.8475 376.4207 399.5640 476.2709 510.1095 564.8620 799.1822 807.4294 835.3655 863.6182 902.3117 946.9652 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