Gaussian 09 GINC-KIMIK2101 CBGUSER 000143777 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 56.0202 0 1 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:8OOCCHHHH/rB:;s1s2;s1s2;s3;s3;s4;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2038.inp" -scrdir="/scratch/" chk=000143777.chk nprocshared=8 mem=21GB #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 000143777 1 2 3 4 5 6 7 8 16 16 12 12 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 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 1 1 2 2 3 3 4 4 3 4 3 4 5 6 7 8 1.4283 1.4284 1.4282 1.4282 1.0917 1.0917 1.0918 1.0918 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 3 3 1 1 1 2 2 5 1 1 1 2 2 7 1 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 5 6 5 6 6 2 7 8 7 8 8 90.411 90.4224 89.5856 113.2244 113.2136 113.2292 113.2185 112.4961 89.5799 113.2154 113.2261 113.2154 113.2262 112.502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 4 4 4 3 3 3 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 3 3 3 4 4 4 2 5 6 2 7 8 1 5 6 1 7 8 -0.2567 114.9633 -115.4628 0.2567 115.4571 -114.9576 0.2568 -114.9589 115.4584 -0.2568 -115.4571 114.9576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 100 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 8 8 8 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= 528 NPrTT= 2724 LenC2= 528 LenP2D= 2280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 8.76D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01317 0.06445 0.08303 0.09752 0.09752 0.09753 0.09754 0.10374 0.10904 0.30058 0.34454 0.34605 0.34611 0.34617 0.35255 0.35994 0.38202 0.41240 RFO step: Lambda=-3.17776713D-06 EMin= 1.31729422D-02 1 2 3 0.00168225 0.00000211 0.00000000 0.00000222 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.82119 2.82120 2.82113 2.82114 2.09179 2.09161 2.09161 2.09179 1.52668 1.52672 1.61489 1.96671 1.96704 1.96672 1.96705 1.95752 1.61488 1.96704 1.96671 1.96705 1.96672 1.95753 -0.00273 2.02015 -2.02607 0.00273 2.02606 -2.02014 0.00273 -2.02014 2.02606 -0.00273 -2.02605 2.02013 -0.00003 -0.00003 -0.00002 -0.00002 -0.00039 -0.00038 -0.00037 -0.00039 -0.00011 -0.00011 0.00011 -0.00014 -0.00014 -0.00014 -0.00014 0.00038 0.00011 -0.00014 -0.00014 -0.00014 -0.00014 0.00038 0.00000 -0.00013 0.00015 0.00000 -0.00015 0.00013 0.00000 0.00013 -0.00015 0.00000 0.00015 -0.00013 0.00013 0.00013 0.00014 0.00014 -0.00096 -0.00095 -0.00095 -0.00096 -0.00126 -0.00127 0.00126 -0.00108 -0.00111 -0.00108 -0.00112 0.00264 0.00126 -0.00111 -0.00108 -0.00112 -0.00108 0.00264 0.00008 -0.00078 0.00098 -0.00008 -0.00098 0.00078 -0.00008 0.00078 -0.00098 0.00008 0.00098 -0.00078 0.00046 0.00045 0.00048 0.00047 -0.00042 -0.00039 -0.00039 -0.00042 0.00104 0.00103 -0.00103 -0.00036 -0.00039 -0.00036 -0.00039 0.00194 -0.00103 -0.00039 -0.00036 -0.00039 -0.00036 0.00193 0.00038 -0.00062 0.00141 -0.00038 -0.00141 0.00062 -0.00038 0.00062 -0.00141 0.00038 0.00141 -0.00062 0.00059 0.00058 0.00062 0.00061 -0.00138 -0.00134 -0.00134 -0.00138 -0.00022 -0.00024 0.00023 -0.00144 -0.00150 -0.00144 -0.00151 0.00457 0.00023 -0.00150 -0.00144 -0.00151 -0.00144 0.00457 0.00045 -0.00140 0.00240 -0.00045 -0.00239 0.00140 -0.00045 0.00140 -0.00239 0.00045 0.00239 -0.00140 2.82178 2.82179 2.82175 2.82176 2.09041 2.09027 2.09027 2.09041 1.52646 1.52648 1.61512 1.96527 1.96554 1.96528 1.96555 1.96209 1.61512 1.96554 1.96527 1.96555 1.96528 1.96209 -0.00228 2.01875 -2.02367 0.00228 2.02367 -2.01874 0.00228 -2.01874 2.02367 -0.00228 -2.02367 2.01874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000388 0.000191 0.005186 0.001682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.699070e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 2 2 3 3 4 4 3 4 3 4 5 6 7 8 1.4929 1.4929 1.4929 1.4929 1.1069 1.1068 1.1068 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 3 3 1 1 1 2 2 5 1 1 1 2 2 7 1 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 5 6 5 6 6 2 7 8 7 8 8 87.4725 87.4749 92.5263 112.684 112.703 112.6849 112.7039 112.1574 92.5259 112.703 112.684 112.7037 112.6847 112.158 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 4 4 4 3 3 3 4 4 4 3 3 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 3 3 3 4 4 2 5 6 2 7 8 1 5 6 1 7 -0.1566 115.7462 -116.0854 0.1566 116.0849 -115.7457 0.1566 -115.7454 116.0846 -0.1566 -116.0843 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:8OOCCHHHH/rB:;s1s2;s1s2;s3;s3;s4;s4;/rC:;;;;;;;; 0.000000 2.012500 0.000000 1.428297 1.428157 0.000000 1.428369 1.428227 2.027200 0.000000 2.112231 2.112165 1.091680 2.783766 0.000000 2.112152 2.112086 1.091742 2.787793 1.815408 0.000000 2.112301 2.112177 2.787825 1.091825 3.714241 3.245800 0.000000 2.112380 2.112256 2.783798 1.091763 3.234800 3.714241 1.815608 0.000000 14.1511320 13.1059639 7.4727128 -0.88657 -0.68462 -0.54532 -0.48610 -0.47600 -0.41912 -0.39769 -0.38275 -0.25983 -0.25056 -0.20776 -0.01246 0.08365 0.10215 0.11633 0.14829 0.14835 0.19223 0.19427 0.24312 0.27035 0.28963 0.32266 0.34620 0.39160 0.50758 0.64556 0.68033 0.72613 0.81562 0.87711 0.89934 0.93196 0.93662 1.06979 1.13963 1.18835 1.50056 1.75569 22.44630 22.44715 41.46170 41.53998 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 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 -18.77427 -18.77425 -10.00137 -10.00135 -1.07792 -0.88657 -0.68462 -0.54532 -0.48610 -0.47600 -0.41912 -0.39769 -0.38275 -0.25983 -0.25056 -0.20776 -0.01246 0.08365 0.10215 0.11633 0.14829 0.14835 0.19223 0.19427 0.24312 0.27035 0.28963 0.32266 0.34620 0.39160 0.50758 0.64556 0.68033 0.72613 0.81562 0.87711 0.89934 0.93196 0.93662 1.06979 1.13963 1.18835 1.50056 1.75569 22.44630 22.44715 41.46170 41.53998 0.20247 0.54408 -0.00001 -0.00001 -0.07773 -0.09944 0.00000 0.03303 0.00011 0.00000 0.05752 0.00000 0.00000 -0.02409 0.00064 0.00003 -0.04626 0.00001 -0.01488 0.00000 0.00266 0.03699 -0.00012 0.00000 -0.00003 0.00000 0.00000 -0.00762 0.04901 0.00000 0.01299 0.00016 0.00000 0.02548 -0.00016 -0.00001 0.00007 -0.01374 0.00000 0.00001 0.00000 0.00000 -0.10793 0.10431 0.00172 0.00004 -1.22380 -1.22374 0.16016 0.43045 -0.00004 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0.00021 -0.00022 -0.43087 -0.17223 0.00000 -0.82116 -0.00143 0.00003 0.01495 -0.22697 -0.00052 0.00226 -0.84278 0.00043 0.00225 0.00000 -0.00002 -2.14360 3.05829 0.03342 0.00085 0.28938 0.41438 0.00000 0.00000 -0.00033 0.00043 0.00000 -0.00001 -0.21706 -0.00001 0.00000 -0.40378 -0.00001 -0.00583 -0.33797 -0.00004 0.00000 0.00000 0.00010 -0.31121 0.00003 0.39847 0.12378 -0.00885 0.00000 0.00003 0.00000 -0.27190 0.28115 -0.00015 0.00006 0.00192 0.00001 0.00000 -0.58622 -0.00002 -0.00004 0.05724 0.00000 0.00014 0.61561 0.00000 0.00294 0.21234 0.00000 -0.00002 0.00056 -0.02193 0.00000 0.00000 -0.00063 -0.00162 0.00016 0.00013 -0.14150 -0.10826 -0.00001 0.02366 -0.00054 -0.00003 -0.36224 0.00000 0.00000 0.51287 -0.01853 0.00049 -0.18832 0.00004 -0.08715 0.00000 0.01526 0.21183 -0.00070 -0.00001 0.00045 0.00004 -0.00012 -0.33502 0.28233 0.00000 -0.49697 -0.00207 -0.00006 -0.51441 0.42861 0.00021 -0.00128 0.17485 -0.00009 -0.00072 0.00000 0.00000 -0.06513 -0.02053 -0.00578 -0.00015 0.00598 0.00367 0.00000 0.00001 0.00000 0.00000 0.00043 0.00054 0.00000 0.00080 0.23704 0.00000 -0.00046 -0.00001 0.00000 -0.01850 -0.53561 0.44964 0.00171 0.00000 0.00006 0.00000 -0.00006 -0.00084 -0.09664 -0.00068 -0.28465 0.00000 0.00000 0.00045 -0.00078 -0.00003 0.00029 0.63384 0.00000 -0.00284 0.00225 0.00000 0.63870 0.00108 0.00000 0.00128 0.00000 0.00000 0.00011 0.00006 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00155 -0.00201 0.00000 0.00001 -0.01574 0.00000 0.00000 -0.09299 0.00000 -0.00149 -0.09013 -0.00002 0.00000 0.00000 0.00010 -0.56432 0.00001 0.58329 -0.06760 0.00499 0.00000 -0.00030 0.00000 -0.25034 -0.08872 -0.00001 0.00018 0.00234 0.00000 0.00000 1.00278 0.00010 0.00029 -1.08974 0.00000 0.00023 -1.79933 0.00000 -0.01687 -1.42499 0.00007 -0.00004 -0.00335 0.12968 0.00000 0.00000 0.00087 0.00208 0.00127 0.00098 -0.02670 -0.02234 0.00000 -0.01041 -0.00012 0.00000 -0.16686 0.00000 0.00001 0.22780 -0.00823 0.00043 -0.10261 0.00002 -0.11508 -0.00001 0.02538 0.35224 -0.00108 -0.00001 -0.00026 -0.00004 -0.00003 -0.09801 0.31913 0.00000 0.65214 0.00564 0.00006 1.36763 -0.69553 -0.00020 0.00269 -0.01627 0.00003 0.00094 0.00000 -0.00002 0.67741 -0.79266 -0.05426 -0.00139 -0.06561 -0.09360 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00012 0.00000 0.00019 0.06166 0.00000 -0.00025 0.00000 0.00000 -0.01001 -0.29338 0.22547 0.00150 0.00000 0.00043 0.00000 0.00002 0.00023 0.14194 0.00133 -0.52464 0.00000 0.00000 0.00002 -0.00062 0.00002 -0.00202 -0.88740 0.00000 0.00416 -0.00488 0.00000 -1.56606 -0.00369 0.00000 0.00723 0.00004 0.00000 -0.00150 0.00276 0.00019 0.00000 0.00018 0.00032 0.54408 -0.20247 -0.00001 -0.00001 -0.07777 0.09940 0.00000 0.03303 0.00011 -0.00001 0.05752 0.00000 0.00000 0.02409 -0.00064 0.00003 0.04626 0.00001 -0.01488 -0.00002 0.00267 0.03700 -0.00012 0.00000 -0.00003 0.00000 0.00000 0.00750 0.04905 0.00000 0.01298 -0.00016 0.00000 -0.02548 -0.00016 -0.00001 0.00007 -0.01374 0.00001 0.00001 0.00000 0.00000 0.10792 0.10431 0.00172 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-0.11844 0.12888 0.00000 0.03662 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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 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 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.13233 0.85939 0.95027 0.88700 0.92675 1.14561 1.37378 0.14168 0.36973 0.49192 1.13233 0.85939 0.95025 0.88691 0.92681 1.14570 1.37379 0.14158 0.36972 0.49188 1.17448 0.81412 0.78502 0.56101 0.85758 0.65197 1.03137 0.04042 0.03949 0.20562 1.17448 0.81412 0.78501 0.56110 0.85753 0.65192 1.03132 0.04043 0.03949 0.20562 0.52371 0.25674 0.52369 0.25638 0.52365 0.25643 0.52367 0.25679 0.0002 -0.0006 0.0137 0.0138 -17.9377 -30.2272 -22.5306 0.0005 0.0000 0.0000 5.6275 -6.6621 1.0346 0.0005 0.0000 0.0000 0.0009 -0.0008 -0.0035 0.0006 -0.0003 -0.0251 0.0010 -0.0004 0.0007 0.0000 -116.2314 -99.6749 -32.2699 -0.0007 0.0000 0.0003 0.0000 0.0000 0.0000 -33.5475 -21.2697 -21.8503 0.0000 0.0000 0.0000 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:8OOCCHHHH/rB:;s1s2;s1s2;s3;s3;s4;s4;/rC:;;;;;;;; 0.000000 2.157300 0.000000 1.492911 1.492878 0.000000 1.492916 1.492884 2.064220 0.000000 2.174553 2.174535 1.106930 2.833379 0.000000 2.174713 2.174694 1.106835 2.836302 1.836992 0.000000 2.174714 2.174694 2.836296 1.106831 3.776500 3.303675 0.000000 2.174554 2.174535 2.833372 1.106926 3.295544 3.776500 1.836994 0.000000 12.6535584 12.4414048 6.8518182 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= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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 8 8 8 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= 528 NPrTT= 2724 LenC2= 528 LenP2D= 2262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 1.04D-02 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 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= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -228.649907019299 -228.654962402634 -0.005055383335 -228.698885445435 -0.043923042802 -228.699521066925 -0.000635621490 -228.699986617350 -0.000465550425 -228.699989259069 -0.000002641720 -228.699911336432 0.000077922637 -228.699911501500 -0.000000165068 -228.699911520337 -0.000000018837 -228.699911547471 -0.000000027134 -228.699911547845 -0.000000000374 -228.699911547849 -0.000000000004 -228.699911547852 -0.000000000003 -228.699911548 13 2.283066365840e+02 -7.990995819371e+02 2.113099924537e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1587412. IVT= 26150 IEndB= 26150 NGot= 2818572288 MDV= 2817854063 LenX= 2817854063 LenY= 2817851318 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.83515239e-05 -2.20253420e-04 5.40462121e-03 1 2 3 4 5 6 7 8 8 8 6 6 1 1 1 1 0.000035299 0.077094229 -0.000034006 0.000031373 -0.077189389 -0.000034397 -0.019435911 0.000049581 -0.000143426 0.019426349 0.000043460 -0.000143256 -0.008444186 -0.000002765 0.007789613 -0.008461058 -0.000002830 -0.007611883 0.008432407 0.000003847 -0.007560056 0.008415727 0.000003868 0.007737411 0.077189389 0.023431971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -228.711566335135 -228.711573975339 -0.000007640203 -228.711569192197 0.000004783141 -228.711583454640 -0.000014262443 -228.711583625432 -0.000000170791 -228.711583625475 -0.000000000043 -228.711583625475 0.000000000000 -228.711583625477 -0.000000000002 -228.711583625 8 2.277790296133e+02 -7.887104494739e+02 2.065300832635e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1587412. IVT= 26150 IEndB= 26150 NGot= 2818572288 MDV= 2817854063 LenX= 2817854063 LenY= 2817851318 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= 1176 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 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 -18.783204 -18.783198 -10.006271 -10.006270 -1.025850 -0.875077 -0.664776 -0.548154 -0.466601 -0.450717 -0.420556 -0.393085 -0.364835 -0.273335 -0.247551 -0.210626 -0.025755 0.050441 0.094515 0.095795 0.122061 0.139388 0.184938 0.186895 0.238440 0.249749 0.267877 0.298882 0.314042 0.390993 0.493640 0.644188 0.679613 0.739552 0.811549 0.879034 0.879406 0.925290 0.931184 1.058502 1.120376 1.159764 1.472708 1.742440 22.427020 22.443320 41.439648 41.525503 29.117446 29.118528 15.960264 15.959930 2.234612 2.957177 1.623415 1.649668 1.138046 1.892072 2.259917 1.062893 1.836449 2.535953 2.416351 2.126796 1.904287 2.217663 2.182118 1.117487 2.199368 1.408945 1.771563 1.622537 0.943549 1.509376 1.722271 2.517447 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.13253 0.85921 0.96182 0.91919 0.91515 1.08358 1.37344 0.18185 0.37469 0.50256 1.13253 0.85921 0.96181 0.91918 0.91516 1.08360 1.37344 0.18183 0.37469 0.50255 1.17461 0.81413 0.78068 0.59300 0.83231 0.63442 1.01568 0.04823 0.04225 0.20662 1.17461 0.81413 0.78069 0.59300 0.83231 0.63442 1.01568 0.04823 0.04225 0.20662 0.51559 0.26154 0.51562 0.26131 0.51562 0.26131 0.51559 0.26154 Mulliken charges: 1 1 2 3 4 5 6 7 8 O O C C H H H H -0.304003 -0.303987 -0.141939 -0.141941 0.222867 0.223065 0.223067 0.222870 0.00000 1.32641933e-05 -4.48326435e-05 3.54509949e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0001 0.0090 0.0090 -17.5809 -30.5965 -22.7277 0.0005 0.0000 0.0000 6.0542 -6.9615 0.9073 0.0005 0.0000 0.0000 0.0007 0.0018 -0.0331 0.0004 0.0003 -0.0270 0.0003 0.0004 -0.0159 0.0000 -118.7302 -110.3134 -32.8623 -0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 -36.0493 -21.2926 -23.8530 0.0000 0.0000 0.0001 0 -228.7115836 6.079E-9 3.413E-4 4.5011267,-5.1756882,0.6745614,0.0003503,0.,-0.0000011 C01 [X(C2H4O2)] 0.0000133 -0.0000448 0.0035451 @ 0.000001432 0.000077576 0.000007060 0.000001541 -0.000093334 0.000007059 -0.000903624 0.000008708 0.000012105 0.000897740 0.000008139 0.000012068 0.000526085 -0.000000350 -0.000114902 0.000530883 -0.000000332 0.000095743 -0.000529428 -0.000000197 0.000094591 -0.000524630 -0.000000211 -0.000113726 56.0202 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:8OOCCHHHH/rB:;s1s2;s1s2;s3;s3;s4;s4;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000143777 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2H4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 56.0202 0 1 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:8OOCCHHHH/rB:;s1s2;s1s2;s3;s3;s4;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29178.inp" -scrdir="/scratch/" chk=000143777-Freq.chk nprocshared=4 mem=3GB #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 000143777 1 2 3 4 5 6 7 8 16 16 12 12 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 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| 0.000903 0.000341 0.008067 0.002818 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.914145e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 125.6897616434 48 112 48 16 16 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 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:8OOCCHHHH/rB:;s1s2;s1s2;s3;s3;s4;s4;/rC:;;;;;;;; 0.000000 2.157300 0.000000 1.492910 1.492878 0.000000 1.492916 1.492883 2.064220 0.000000 2.174553 2.174535 1.106929 2.833378 0.000000 2.174712 2.174695 1.106835 2.836302 1.836992 0.000000 2.174713 2.174694 2.836296 1.106832 3.776499 3.303675 0.000000 2.174554 2.174534 2.833372 1.106925 3.295543 3.776499 1.836993 0.000000 C2H4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:8OOCCHHHH/rB:;s1s2;s1s2;s3;s3;s4;s4;/rC:;;;;;;;; 12.6535596 12.4414070 6.8518192 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= 528 NPrTT= 2724 LenC2= 528 LenP2D= 2262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 1.04D-02 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 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= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -228.664443719238 -228.661472917896 0.002970801342 -228.710373620897 -0.048900703000 -228.711134856871 -0.000761235975 -228.711667585531 -0.000532728659 -228.711671257933 -0.000003672402 -228.711583426413 0.000087831520 -228.711583600602 -0.000000174189 -228.711583588010 0.000000012592 -228.711583625500 -0.000000037490 -228.711583626038 -0.000000000538 -228.711583626043 -0.000000000005 -228.711583626049 -0.000000000006 -228.711583626 13 2.277790306727e+02 -7.887104665396e+02 2.065300905974e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1587396. IVT= 26134 IEndB= 26134 NGot= 402653184 MDV= 401934975 LenX= 401934975 LenY= 401932230 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= 1176 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= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 402653052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1562052. 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.90D-15 3.70D-09 XBig12= 2.74D+01 2.79D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.90D-15 3.70D-09 XBig12= 9.85D+00 1.02D+00. 24 vectors produced by pass 2 Test12= 1.90D-15 3.70D-09 XBig12= 2.11D-02 4.87D-02. 24 vectors produced by pass 3 Test12= 1.90D-15 3.70D-09 XBig12= 2.27D-06 5.53D-04. 11 vectors produced by pass 4 Test12= 1.90D-15 3.70D-09 XBig12= 1.13D-09 1.03D-05. 3 vectors produced by pass 5 Test12= 1.90D-15 3.70D-09 XBig12= 1.87D-13 1.58D-07. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 110 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 25.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 34.510 0.000 21.465 0.000 0.000 21.803 51.195 0.000 37.918 0.000 0.000 30.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT43.300S 2017-07-19T07:51:38.000+02:00 -18.78320 -18.78320 -10.00627 -10.00627 -1.02585 -0.87508 -0.66478 -0.54815 -0.46660 -0.45072 -0.42056 -0.39309 -0.36483 -0.27334 -0.24755 -0.21063 -0.02576 0.05044 0.09452 0.09579 0.12206 0.13939 0.18494 0.18690 0.23844 0.24975 0.26788 0.29888 0.31404 0.39099 0.49364 0.64419 0.67961 0.73955 0.81155 0.87903 0.87941 0.92529 0.93118 1.05850 1.12038 1.15976 1.47271 1.74244 22.42702 22.44332 41.43965 41.52550 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 O O C C H H H H -0.304003 -0.303987 -0.141939 -0.141941 0.222867 0.223065 0.223067 0.222870 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 O O C C -0.304003 -0.303987 0.303993 0.303996 0.00000 1.25026235e-05 -4.45604577e-05 3.54621185e-03 3.45103967e+01 1.09251505e-05 2.14648460e+01 -7.21410968e-06 -1.03022108e-06 2.18030651e+01 -30.4558 -20.7632 -0.0011 -0.0011 0.0006 9.5538 119.5757 793.1838 798.4489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 119.5757 793.1838 798.4489 917.4968 945.1254 954.5434 1009.4208 1036.5072 1046.8955 1086.4758 1265.8619 1350.6710 1485.7666 1516.5890 2970.5190 2985.1576 3045.8153 3052.1237 2.3029 9.5507 4.6927 12.9026 1.0937 8.9215 5.7363 1.0078 1.3159 1.4929 1.1730 1.2631 1.0734 1.1054 1.0489 1.0563 1.1143 1.1199 0.0194 3.5403 1.7626 6.3994 0.5756 4.7894 3.4437 0.6379 0.8497 1.0383 1.1074 1.3576 1.3962 1.4980 5.4532 5.5460 6.0907 6.1464 35.3418 0.0001 75.0204 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0.278813e-15 -15.554687 -35.815991 0.122639e+13 12.088629 27.835097 0.577267e-27 -27.238623 -62.719248 1 0.170919e+01 0.232790 0.536020 0.253918e+01 0.404693 0.931840 1 0.228082e+01 0.358092 0.824536 0.100000e+01 0.000000 0.000000 0.182773e+08 7.261911 16.721169 0.264256e+05 4.422025 10.182088 000143777 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0001 0.0090 0.0090 -17.5809 -30.5965 -22.7277 0.0000 0.0000 0.0000 6.0542 -6.9615 0.9073 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0117 0.0000 0.0000 -0.0155 0.0001 -0.0001 0.0042 0.0000 -118.7302 -110.3134 -32.8623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -36.0493 -21.2925 -23.8530 0.0000 0.0000 0.0000 (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) 0 1-A -228.7115836 3.074E-9 3.413E-4 0.0600985 0.0640843 C01 [X(C2H4O2)] 0.0000125 -0.0000446 0.0035462 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