Gaussian 09 GINC-CN42 U75793757 andres ES64L-G09RevD.01 8-Jul-2019 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 42 42 C1[X(C6H6O4)] C1[X(C6H6O4)] RM06 Gen FOpt #p opt=(maxcyc=30) freq integral=ultrafinegrid gen M06 136.0618 0 1 AuxInfo=1/0/N:9,10,4,1,5,2,6,3,8,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1/rA:16C2C3O1C2C3O1OOCCHHHHHH/rB:s1;s2;s1;s4;s5;s2;s5;s8;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 Output=ga_m06_dmad.log mem=92GB nprocshared=16 chk=/scratch/u75793757/ga_m06_dmad.chk rwf=/scratch_local/ga_m06_dmad.rwf NoSave #p opt=(maxcyc=30) freq integral=ultrafinegrid gen M06 1/6=30,14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,71=1,74=-54,75=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/6=30,14=-1,18=20,19=15,26=4/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,25=1,30=1,71=1,74=-54,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/6=30,14=-1,18=20,19=15,26=4/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 andres 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 16 12 12 16 16 16 12 12 1 1 1 1 1 1 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 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 /apps/gaussian/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 4 5 5 7 8 9 9 9 10 10 10 2 4 3 7 5 6 8 10 9 11 12 13 14 15 16 1.451 1.2259 1.2282 1.3506 1.451 1.2282 1.3506 1.4573 1.4573 1.0967 1.1005 1.1004 1.0967 1.1005 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 4 4 6 2 5 8 8 8 11 11 12 7 7 7 14 14 15 2 2 2 5 5 5 7 8 9 9 9 9 9 9 10 10 10 10 10 10 3 7 7 6 8 8 10 9 11 12 13 12 13 13 14 15 16 15 16 16 123.0013 111.0664 125.9323 123.0013 111.0662 125.9325 114.7164 114.7157 105.0396 110.1889 110.2025 110.8418 110.8475 109.6453 105.0397 110.1886 110.2028 110.8413 110.8481 109.6452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 2 1 2 1 1 4 1 4 4 5 4 5 14 11 14 11 -1 -1 -2 -2 185.4543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 185.4525 177.8555 182.1934 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 3 3 7 7 1 3 4 6 2 2 2 5 5 5 2 2 2 2 2 2 5 5 7 7 7 8 8 8 5 5 5 5 7 7 8 8 10 10 10 9 9 9 6 8 6 8 10 10 9 9 14 15 16 11 12 13 89.5114 -89.2461 -89.2287 92.0138 179.9961 -0.0344 179.9982 -0.0346 179.8485 -60.7245 60.4062 179.8628 -60.7095 60.4213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 100 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. NBasis= 170 RedAO= T EigKep= 1.60D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00737 0.00935 0.01369 0.01768 0.02355 0.02368 0.04931 0.05153 0.10045 0.10062 0.10312 0.10483 0.10521 0.10770 0.12932 0.16002 0.16027 0.16033 0.16039 0.16104 0.23346 0.25001 0.25156 0.25620 0.26645 0.28048 0.33381 0.33631 0.33633 0.33657 0.33997 0.34055 0.36790 0.37558 0.38243 0.42984 0.55348 0.61190 0.91923 0.92117 1.04823 RFO step: Lambda=-7.73281425D-09. 1 2 0.00041663 0.00000017 0.00000010 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.73650 2.28451 2.27940 2.52436 2.73650 2.27940 2.52435 2.69896 2.69896 2.05961 2.06737 2.06740 2.05961 2.06737 2.06739 2.16155 1.93304 2.18860 2.16154 1.93305 2.18860 1.99934 1.99934 1.84751 1.92923 1.92954 1.93024 1.93040 1.89700 1.84751 1.92922 1.92955 1.93023 1.93041 1.89700 3.19876 3.19880 3.12333 3.15889 1.58521 -1.54238 -1.54267 1.61292 3.14047 -0.00207 3.14041 -0.00214 -3.14147 -1.05070 1.05056 -3.14105 -1.05026 1.05099 0.00003 0.00002 0.00002 -0.00003 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00021 -0.00005 0.00002 0.00009 0.00010 0.00016 -0.00002 0.00000 -0.00001 0.00003 0.00007 0.00007 0.00007 0.00005 0.00005 0.00006 0.00006 0.00001 0.00001 -0.00003 0.00006 0.00001 -0.00003 0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00008 -0.00006 0.00054 0.00002 0.00017 0.00010 0.00032 0.00025 -0.00006 -0.00006 -0.00003 -0.00006 0.00025 0.00026 0.00025 0.00016 0.00017 0.00016 0.00005 0.00001 0.00001 -0.00003 0.00005 0.00001 -0.00003 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00008 -0.00008 0.00075 -0.00004 0.00019 0.00018 0.00041 0.00041 -0.00007 -0.00007 -0.00004 -0.00003 0.00032 0.00033 0.00032 0.00021 0.00022 0.00022 2.73655 2.28452 2.27941 2.52433 2.73655 2.27941 2.52432 2.69900 2.69901 2.05961 2.06737 2.06740 2.05961 2.06737 2.06740 2.16154 1.93304 2.18860 2.16154 1.93305 2.18860 1.99935 1.99935 1.84751 1.92922 1.92952 1.93026 1.93040 1.89701 1.84751 1.92921 1.92953 1.93025 1.93041 1.89701 3.19868 3.19872 3.12407 3.15886 1.58540 -1.54220 -1.54226 1.61332 3.14040 -0.00213 3.14037 -0.00217 -3.14115 -1.05036 1.05088 -3.14084 -1.05004 1.05120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.000980 0.000417 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.459066e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 4 5 5 7 8 9 9 9 10 10 10 2 4 3 7 5 6 8 10 9 11 12 13 14 15 16 1.4481 1.2089 1.2062 1.3358 1.4481 1.2062 1.3358 1.4282 1.4282 1.0899 1.094 1.094 1.0899 1.094 1.094 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 1 1 3 4 4 6 2 5 8 8 8 11 11 12 7 7 7 14 14 15 2 2 2 5 5 5 7 8 9 9 9 9 9 9 10 10 10 10 10 10 3 7 7 6 8 8 10 9 11 12 13 12 13 13 14 15 16 15 16 16 123.8476 110.755 125.3974 123.847 110.7555 125.3975 114.5539 114.5539 105.8547 110.5366 110.5543 110.5947 110.6039 108.6899 105.8547 110.5363 110.5549 110.594 110.6041 108.69 -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 A21 A22 A23 2 1 2 1 4 1 4 5 4 14 11 14 -1 -1 -2 183.2754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.2778 178.9535 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 3 3 7 7 1 3 4 6 2 2 2 5 5 2 2 2 2 2 2 5 5 7 7 7 8 8 5 5 5 5 7 7 8 8 10 10 10 9 9 6 8 6 8 10 10 9 9 14 15 16 11 12 90.8258 -88.3721 -88.3887 92.4134 179.9357 -0.1183 179.9324 -0.1227 -179.9928 -60.2005 60.1927 -179.969 -60.1757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 3 6 7 8 1 2 4 5 9 10 11 12 13 14 15 16 6-31G(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:9,10,4,1,5,2,6,3,8,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1/rA:16C2C3O1C2C3O1OOCCHHHHHH/rB:s1;s2;s1;s4;s5;s2;s5;s8;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 1.450990 0.000000 2.356925 1.228193 0.000000 1.225888 2.673743 3.462683 0.000000 2.673737 4.120800 4.850386 1.450988 0.000000 3.462684 4.850268 5.549578 2.356923 1.228193 0.000000 2.310500 1.350623 2.297723 3.444018 4.834303 5.527764 0.000000 3.443997 4.834441 5.528092 2.310493 1.350620 2.297723 5.521033 0.000000 4.839563 6.256843 6.931752 3.650776 2.365085 2.700812 6.924657 1.457252 0.000000 3.650789 2.365098 2.700827 4.839587 6.256735 6.931392 1.457254 6.924765 8.346726 0.000000 5.457262 6.809620 7.456124 4.348432 3.247434 3.764507 7.453440 2.038530 1.096654 8.839804 0.000000 5.201222 6.607452 7.146459 4.003536 2.664692 2.695039 7.421060 2.107493 1.100473 8.822728 1.808991 0.000000 5.192741 6.631206 7.434152 4.002486 2.662803 2.690940 7.141462 2.107643 1.100447 8.593000 1.809033 1.798971 0.000000 4.348442 3.247444 3.764519 5.457285 6.809435 7.455694 2.038534 7.453404 8.839613 1.096654 9.317397 9.403286 8.979128 0.000000 4.003602 2.664811 2.695254 5.201191 6.607264 7.145973 2.107491 7.421120 8.822666 1.100473 9.403421 9.188850 9.072482 1.808986 0.000000 4.002450 2.662712 2.690761 5.192821 6.631273 7.433973 2.107647 7.141823 8.593317 1.100445 8.979658 9.072875 8.951480 1.809037 1.798970 0.000000 C6H6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:9,10,4,1,5,2,6,3,8,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1/rA:16C2C3O1C2C3O1OOCCHHHHHH/rB:s1;s2;s1;s4;s5;s2;s5;s8;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 4.3351625 0.4411235 0.4398020 -19.29689 -19.29689 -19.24193 -19.24192 -10.42023 -10.42022 -10.32172 -10.32172 -10.29919 -10.29746 -1.13926 -1.13903 -1.05270 -1.05261 -0.81669 -0.77500 -0.74172 -0.67512 -0.62400 -0.57275 -0.56038 -0.50923 -0.50918 -0.50173 -0.50166 -0.45335 -0.44751 -0.42916 -0.42912 -0.39103 -0.38960 -0.33806 -0.33672 -0.33523 -0.33346 -0.30525 -0.30360 -0.05152 -0.05051 0.09148 0.09188 0.10726 0.10851 0.13262 0.13603 0.14459 0.14757 0.16234 0.16257 0.20158 0.24720 0.26724 0.30442 0.39321 0.39723 0.49078 0.49649 0.49799 0.49831 0.53153 0.53183 0.54136 0.54163 0.58107 0.58196 0.61536 0.62186 0.64280 0.65753 0.66394 0.67486 0.75934 0.76148 0.77887 0.78063 0.79995 0.80549 0.82414 0.83994 0.87016 0.87813 0.90093 0.91480 0.93840 0.94553 0.95669 0.95817 0.96602 0.99079 1.08116 1.08386 1.10208 1.11153 1.19097 1.20664 1.27839 1.28281 1.35041 1.35846 1.38257 1.42197 1.43307 1.47143 1.50043 1.50602 1.52434 1.53345 1.65117 1.66597 1.68267 1.73149 1.73877 1.78327 1.83777 1.83968 1.86113 1.86206 1.87139 1.87822 1.87862 1.88066 1.88274 1.88719 1.90899 1.91606 1.92911 1.95416 1.95722 1.96974 1.97200 2.01866 2.02293 2.05721 2.08417 2.15805 2.18915 2.19103 2.30026 2.35178 2.37499 2.44730 2.45368 2.47589 2.49113 2.52824 2.53807 2.54397 2.62344 2.65329 2.65547 2.65916 2.71166 2.75751 2.79232 2.80014 2.81435 2.86602 2.91077 2.95081 3.01218 3.09106 3.11190 3.15997 3.16197 3.18070 3.31180 3.31182 3.33680 3.33684 3.56769 1-A. 0.0003 -2.5846 -0.0029 2.5846 -33.1001 -58.5658 -59.7126 0.0112 -8.4383 0.0010 17.3594 -8.1063 -9.2531 0.0112 -8.4383 0.0010 0.0100 -2.7866 -0.0203 0.0306 -36.9655 -0.0352 -0.0323 -5.8977 0.0126 -11.7022 -2094.0731 -188.5468 -177.9891 0.1471 -110.7066 0.0602 0.0025 -4.8439 -0.0032 -477.7943 -492.2000 -61.9119 0.0183 -15.6881 -0.0336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:9,10,4,1,5,2,6,3,8,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1/rA:16C2C3O1C2C3O1OOCCHHHHHH/rB:s1;s2;s1;s4;s5;s2;s5;s8;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 1.448092 0.000000 2.344713 1.206207 0.000000 1.208909 2.655893 3.455077 0.000000 2.655896 4.102527 4.849845 1.448093 0.000000 3.455062 4.849964 5.572885 2.344708 1.206208 0.000000 2.291815 1.335831 2.259655 3.394789 4.778910 5.487746 0.000000 3.394813 4.778758 5.487409 2.291820 1.335828 2.259653 5.431513 0.000000 4.767652 6.178420 6.871840 3.606277 2.325920 2.646928 6.809200 1.428229 0.000000 3.606272 2.325921 2.646929 4.767631 6.178545 6.872223 1.428228 6.809082 8.204020 0.000000 5.385495 6.726521 7.387404 4.310603 3.213510 3.708453 7.335760 2.019468 1.089898 8.692136 0.000000 5.135294 6.544214 7.110576 3.961090 2.625057 2.638831 7.319715 2.081571 1.094003 8.699612 1.795426 0.000000 5.133025 6.561798 7.380007 3.962287 2.625629 2.638183 7.032599 2.081801 1.094019 8.454374 1.795539 1.777858 0.000000 4.310597 3.213513 3.708455 5.385465 6.726732 7.387961 2.019467 7.335680 8.692244 1.089899 9.166504 9.273230 8.834154 0.000000 3.961209 2.625232 2.639133 5.135485 6.544541 7.111152 2.081568 7.319811 8.699812 1.094004 9.273301 9.085960 8.956975 1.795420 0.000000 3.962168 2.625462 2.637891 5.132815 6.561627 7.380053 2.081806 7.032169 8.454001 1.094018 8.833648 8.956393 8.814941 1.795540 1.777860 0.000000 C6H6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:9,10,4,1,5,2,6,3,8,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1/rA:16C2C3O1C2C3O1OOCCHHHHHH/rB:s1;s2;s1;s4;s5;s2;s5;s8;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 4.3844821 0.4508291 0.4498215 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 16 MxSgA2= 16. 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. NBasis= 170 RedAO= T EigKep= 1.25D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -532.582849382101 -532.614390610187 -0.031541228086 -532.743775671214 -0.129385061027 -532.766630823088 -0.022855151874 -532.769877864613 -0.003247041525 -532.770031016222 -0.000153151609 -532.770049282938 -0.000018266715 -532.770021688540 0.000027594398 -532.770021901673 -0.000000213133 -532.770021901864 -0.000000000191 -532.770021921293 -0.000000019430 -532.770021922736 -0.000000001443 -532.770021923265 -0.000000000528 -532.770021923357 -0.000000000092 -532.770021923356 0.000000000001 -532.770021923 15 5.289532678049e+02 -2.179549107902e+03 6.518899247470e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=108725130. IVT= 119970 IEndB= 119970 NGot= 12348030976 MDV= 12242270627 LenX= 12242270627 LenY= 12242237786 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04823200e-04 -1.01686312e+00 -1.12656009e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 8 6 6 8 8 8 6 6 1 1 1 1 1 1 0.026943998 0.000401952 0.000475921 -0.017250295 0.012032573 -0.014157947 0.012891386 -0.023571358 0.025266379 -0.026947288 0.000382713 -0.000465317 0.017245761 0.011997295 0.014188691 -0.012885658 -0.023506097 -0.025331540 -0.006984991 0.010155577 -0.011087884 0.006985192 0.010128388 0.011115121 -0.011323463 0.000165173 -0.001030747 0.011325117 0.000164530 0.001027835 -0.001622886 0.003202500 0.003079261 -0.002041909 -0.004197385 0.001576713 -0.001435087 0.001820020 -0.004318430 0.001622481 0.003210714 -0.003070722 0.002041578 -0.004193651 -0.001589508 0.001436065 0.001807056 0.004322173 0.026947288 0.011554742 (Enter /apps/gaussian/g09/l716.exe) Closed 1 1 1 -532.773931103359 -532.773931930815 -0.000000827456 -532.773931922849 0.000000007965 -532.773931949974 -0.000000027125 -532.773931950502 -0.000000000528 -532.773931950692 -0.000000000190 -532.773931950694 -0.000000000002 -532.773931951 7 5.294441385438e+02 -2.190928864167e+03 6.572247078310e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=108725130. IVT= 119970 IEndB= 119970 NGot= 12348030976 MDV= 12242270627 LenX= 12242270627 LenY= 12242237786 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /apps/gaussian/g09/l716.exe) PT2479.300S Mon Jul 8 11:13:05 2019 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C O C C O O O C C H H H H H H 0.081884 0.506481 -0.453818 0.081831 0.506489 -0.453818 -0.484264 -0.484256 -0.133679 -0.133677 0.158865 0.162800 0.161747 0.158866 0.162798 0.161750 0.00000 -19.29538 -19.29538 -19.24061 -19.24059 -10.41652 -10.41651 -10.31652 -10.31652 -10.29370 -10.29169 -1.15198 -1.15176 -1.06262 -1.06256 -0.82029 -0.77994 -0.74524 -0.67368 -0.62437 -0.57921 -0.56775 -0.51661 -0.51650 -0.50541 -0.50528 -0.45619 -0.45020 -0.43124 -0.43104 -0.39024 -0.38891 -0.33937 -0.33709 -0.33699 -0.33610 -0.30818 -0.30632 -0.04604 -0.04385 0.10044 0.10231 0.11254 0.11344 0.14495 0.14806 0.14929 0.15198 0.16750 0.16776 0.21112 0.26046 0.27979 0.30704 0.39945 0.40371 0.49542 0.49586 0.49825 0.50194 0.53075 0.53129 0.55061 0.55426 0.58133 0.58185 0.63142 0.63219 0.64807 0.66355 0.66990 0.67911 0.76342 0.76470 0.78564 0.78887 0.80786 0.81054 0.83155 0.84917 0.87306 0.88128 0.90715 0.91157 0.93899 0.94803 0.95981 0.96089 0.97056 1.00421 1.08448 1.08656 1.10695 1.12524 1.20175 1.20983 1.28029 1.28475 1.36556 1.36596 1.38649 1.42549 1.43763 1.47588 1.49890 1.51665 1.52675 1.54043 1.63105 1.67787 1.69225 1.73930 1.74690 1.78878 1.84423 1.85090 1.86604 1.87260 1.88006 1.88638 1.89045 1.89389 1.90504 1.90981 1.91508 1.93714 1.94695 1.96242 1.96430 1.98748 1.99010 2.02094 2.02129 2.08295 2.10961 2.17354 2.20477 2.21180 2.30887 2.36982 2.39953 2.45967 2.46485 2.49717 2.51769 2.55390 2.55659 2.56749 2.64055 2.66681 2.67809 2.68246 2.73285 2.77730 2.81679 2.82381 2.85352 2.90079 2.94546 2.98118 3.04836 3.13320 3.14706 3.18124 3.18205 3.21991 3.33258 3.33261 3.35760 3.35867 3.61747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C O C C O O O C C H H H H H H 0.084526 0.489593 -0.441881 0.084565 0.489580 -0.441881 -0.469345 -0.469349 -0.135914 -0.135922 0.156151 0.158918 0.157945 0.156150 0.158915 0.157949 0.00000 -9.26241586e-05 -9.84083662e-01 1.35937833e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -2.5013 0.0035 2.5013 -35.3975 -58.0812 -59.4714 -0.0136 -8.4428 -0.0017 15.5858 -7.0978 -8.4880 -0.0136 -8.4428 -0.0017 -0.0104 -2.7577 0.0245 -0.0366 -36.1280 0.0449 0.0384 -5.8554 -0.0142 -11.1940 -2106.5827 -186.1232 -177.1690 -0.1747 -108.7002 -0.0665 -0.0049 -4.9609 0.0053 -466.4367 -482.3831 -61.2659 -0.0245 -14.9952 0.0352 (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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -532.773932 8.535E-9 1.517E-5 11.6369891,-5.2770536,-6.3599355,0.0108724,-6.2060977,0.0026077 C01 [X(C6H6O4)] -0.000127 -0.9840825 -0.0020456 0.000010366 -0.000010827 -0.000018371 -0.000042474 -0.000021155 0.000040994 -0.000003408 0.000010599 -0.000015563 -0.000007895 0.000006629 0.000006407 0.000039166 -0.000028914 -0.000023625 0.000005327 0.000012246 0.000012921 0.000023446 0.000015095 -0.000021827 -0.000023336 0.000016300 0.000017774 0.000008918 -0.000002341 -0.000005996 -0.000010033 -0.000002967 0.000006407 0.000000097 -0.000000641 -0.000000464 0.000000325 0.000004229 0.000000804 0.000000223 -0.000001273 0.000005919 -0.000000063 -0.000000069 0.000000919 -0.000000674 0.000004876 -0.000001180 0.000000017 -0.000001788 -0.000005120 136.0618 AuxInfo=1/0/N:9,10,4,1,5,2,6,3,8,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1/rA:16C2C3O1C2C3O1OOCCHHHHHH/rB:s1;s2;s1;s4;s5;s2;s5;s8;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-CN42 U75793757 andres ES64L-G09RevD.01 42 C1[X(C6H6O4)] RM06 Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:9,10,4,1,5,2,6,3,8,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1/rA:16C2C3O1C2C3O1OOCCHHHHHH/rB:s1;s2;s1;s4;s5;s2;s5;s8;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; andres Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 16 12 12 16 16 16 12 12 1 1 1 1 1 1 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 -3.6000000 -3.6000000 -5.6000000 -3.6000000 -3.6000000 -5.6000000 -5.6000000 -5.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /apps/gaussian/g09/l101.exe) Structure from the checkpoint file: "/scratch/u75793757/ga_m06_dmad.chk" Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 4 5 5 7 8 9 9 9 10 10 10 2 4 3 7 5 6 8 10 9 11 12 13 14 15 16 1.4481 1.2089 1.2062 1.3358 1.4481 1.2062 1.3358 1.4282 1.4282 1.0899 1.094 1.094 1.0899 1.094 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 1 1 3 4 4 6 2 5 8 8 8 11 11 12 7 7 7 14 14 15 2 2 2 5 5 5 7 8 9 9 9 9 9 9 10 10 10 10 10 10 3 7 7 6 8 8 10 9 11 12 13 12 13 13 14 15 16 15 16 16 123.8476 110.755 125.3974 123.847 110.7555 125.3975 114.5539 114.5539 105.8547 110.5366 110.5543 110.5947 110.6039 108.6899 105.8547 110.5363 110.5549 110.594 110.6041 108.69 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 2 1 2 1 1 4 1 4 4 5 4 5 14 11 14 11 -1 -1 -2 -2 183.2754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.2778 178.9535 180.9912 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 3 3 7 7 1 3 4 6 2 2 2 5 5 5 2 2 2 2 2 2 5 5 7 7 7 8 8 8 5 5 5 5 7 7 8 8 10 10 10 9 9 9 6 8 6 8 10 10 9 9 14 15 16 11 12 13 90.8258 -88.3721 -88.3887 92.4134 179.9357 -0.1183 179.9324 -0.1227 -179.9928 -60.2005 60.1927 -179.969 -60.1757 60.2171 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Red2BG is reusing G-inverse. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00075 0.00239 0.00245 0.01157 0.01191 0.02232 0.02276 0.04980 0.05008 0.07932 0.07933 0.08129 0.08129 0.10143 0.10537 0.12736 0.12828 0.17217 0.17260 0.18319 0.18326 0.18431 0.18469 0.24641 0.24775 0.25249 0.26864 0.34194 0.34196 0.34232 0.34240 0.35207 0.35208 0.37585 0.38309 0.39187 0.39203 0.50874 0.50969 0.93243 0.93626 1.08392 Angle between quadratic step and forces= 76.02 degrees. 1 2 0.00057715 0.00000031 0.00000017 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.73650 2.28451 2.27940 2.52436 2.73650 2.27940 2.52435 2.69896 2.69896 2.05961 2.06737 2.06740 2.05961 2.06737 2.06739 2.16155 1.93304 2.18860 2.16154 1.93305 2.18860 1.99934 1.99934 1.84751 1.92923 1.92954 1.93024 1.93040 1.89700 1.84751 1.92922 1.92955 1.93023 1.93041 1.89700 3.19876 3.19880 3.12333 3.15889 1.58521 -1.54238 -1.54267 1.61292 3.14047 -0.00207 3.14041 -0.00214 -3.14147 -1.05070 1.05056 -3.14105 -1.05026 1.05099 0.00003 0.00002 0.00002 -0.00003 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00002 0.00002 -0.00009 0.00009 0.00002 -0.00008 0.00004 0.00004 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00005 0.00002 0.00003 -0.00004 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00007 -0.00010 0.00101 -0.00003 0.00004 0.00003 0.00033 0.00032 -0.00012 -0.00013 -0.00006 -0.00005 0.00075 0.00080 0.00078 0.00039 0.00042 0.00040 0.00010 0.00002 0.00002 -0.00009 0.00009 0.00002 -0.00008 0.00004 0.00004 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00005 0.00002 0.00003 -0.00004 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00007 -0.00010 0.00101 -0.00003 0.00004 0.00003 0.00033 0.00032 -0.00012 -0.00013 -0.00006 -0.00005 0.00075 0.00080 0.00078 0.00039 0.00042 0.00040 2.73659 2.28453 2.27942 2.52427 2.73659 2.27942 2.52427 2.69900 2.69900 2.05961 2.06737 2.06741 2.05961 2.06737 2.06741 2.16150 1.93305 2.18863 2.16150 1.93306 2.18863 1.99936 1.99936 1.84751 1.92921 1.92951 1.93027 1.93041 1.89700 1.84751 1.92922 1.92951 1.93027 1.93041 1.89701 3.19869 3.19870 3.12434 3.15886 1.58525 -1.54235 -1.54235 1.61324 3.14035 -0.00219 3.14035 -0.00219 -3.14071 -1.04990 1.05134 -3.14066 -1.04984 1.05139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.001373 0.000577 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.694450e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 4 5 5 7 8 9 9 9 10 10 10 2 4 3 7 5 6 8 10 9 11 12 13 14 15 16 1.4481 1.2089 1.2062 1.3358 1.4481 1.2062 1.3358 1.4282 1.4282 1.0899 1.094 1.094 1.0899 1.094 1.094 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 1 1 3 4 4 6 2 5 8 8 8 11 11 12 7 7 7 14 14 15 2 2 2 5 5 5 7 8 9 9 9 9 9 9 10 10 10 10 10 10 3 7 7 6 8 8 10 9 11 12 13 12 13 13 14 15 16 15 16 16 123.8476 110.755 125.3974 123.847 110.7555 125.3975 114.5539 114.5539 105.8547 110.5366 110.5543 110.5947 110.6039 108.6899 105.8547 110.5363 110.5549 110.594 110.6041 108.69 -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 A21 A22 A23 2 1 2 1 4 1 4 5 4 14 11 14 -1 -1 -2 183.2754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.2778 178.9535 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 3 3 7 7 1 3 4 6 2 2 2 5 5 2 2 2 2 2 2 5 5 7 7 7 8 8 5 5 5 5 7 7 8 8 10 10 10 9 9 6 8 6 8 10 10 9 9 14 15 16 11 12 90.8258 -88.3721 -88.3887 92.4134 179.9357 -0.1183 179.9324 -0.1227 -179.9928 -60.2005 60.1927 -179.969 -60.1757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.448092 0.000000 2.344713 1.206207 0.000000 1.208909 2.655893 3.455077 0.000000 2.655896 4.102527 4.849845 1.448093 0.000000 3.455062 4.849964 5.572885 2.344708 1.206208 0.000000 2.291815 1.335831 2.259655 3.394789 4.778910 5.487746 0.000000 3.394813 4.778758 5.487409 2.291820 1.335828 2.259653 5.431513 0.000000 4.767652 6.178420 6.871840 3.606277 2.325920 2.646928 6.809200 1.428229 0.000000 3.606272 2.325921 2.646929 4.767631 6.178545 6.872223 1.428228 6.809082 8.204020 0.000000 5.385495 6.726521 7.387404 4.310603 3.213510 3.708453 7.335760 2.019468 1.089898 8.692136 0.000000 5.135294 6.544214 7.110576 3.961090 2.625057 2.638831 7.319715 2.081571 1.094003 8.699612 1.795426 0.000000 5.133025 6.561798 7.380007 3.962287 2.625629 2.638183 7.032599 2.081801 1.094019 8.454374 1.795539 1.777858 0.000000 4.310597 3.213513 3.708455 5.385465 6.726732 7.387961 2.019467 7.335680 8.692244 1.089899 9.166504 9.273230 8.834154 0.000000 3.961209 2.625232 2.639133 5.135485 6.544541 7.111152 2.081568 7.319811 8.699812 1.094004 9.273301 9.085960 8.956975 1.795420 0.000000 3.962168 2.625462 2.637891 5.132815 6.561627 7.380053 2.081806 7.032169 8.454001 1.094018 8.833648 8.956393 8.814941 1.795540 1.777860 0.000000 C6H6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:9,10,4,1,5,2,6,3,8,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1/rA:16C2C3O1C2C3O1OOCCHHHHHH/rB:s1;s2;s1;s4;s5;s2;s5;s8;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 4.3844821 0.4508291 0.4498215 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. NBasis= 170 RedAO= T EigKep= 1.25D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -532.773931950699 -532.773931951 1 5.294441392520e+02 -2.190928872309e+03 6.572247152653e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=108725130. IVT= 119970 IEndB= 119970 NGot= 12348030976 MDV= 12242270627 LenX= 12242270627 LenY= 12242237786 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 12348030642 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=108611816. 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= 14535 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= 9.65D-15 1.96D-09 XBig12= 1.02D+02 5.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 9.65D-15 1.96D-09 XBig12= 3.35D+01 1.31D+00. 48 vectors produced by pass 2 Test12= 9.65D-15 1.96D-09 XBig12= 1.09D+00 1.46D-01. 48 vectors produced by pass 3 Test12= 9.65D-15 1.96D-09 XBig12= 4.64D-03 1.00D-02. 48 vectors produced by pass 4 Test12= 9.65D-15 1.96D-09 XBig12= 1.93D-05 9.11D-04. 46 vectors produced by pass 5 Test12= 9.65D-15 1.96D-09 XBig12= 4.51D-08 3.77D-05. 16 vectors produced by pass 6 Test12= 9.65D-15 1.96D-09 XBig12= 6.28D-11 9.44D-07. 3 vectors produced by pass 7 Test12= 9.65D-15 1.96D-09 XBig12= 6.52D-14 3.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 305 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.264 0.003 51.783 3.051 0.001 52.293 150.765 0.018 77.653 14.453 0.005 81.531 (Enter /apps/gaussian/g09/l716.exe) PT1056.100S Mon Jul 8 11:14:12 2019 -19.29538 -19.29538 -19.24061 -19.24059 -10.41652 -10.41651 -10.31652 -10.31652 -10.29370 -10.29169 -1.15198 -1.15176 -1.06262 -1.06256 -0.82029 -0.77994 -0.74524 -0.67368 -0.62437 -0.57921 -0.56775 -0.51661 -0.51650 -0.50541 -0.50528 -0.45619 -0.45020 -0.43124 -0.43104 -0.39024 -0.38891 -0.33937 -0.33709 -0.33699 -0.33610 -0.30818 -0.30632 -0.04604 -0.04385 0.10044 0.10231 0.11254 0.11344 0.14495 0.14806 0.14929 0.15198 0.16750 0.16776 0.21112 0.26046 0.27979 0.30704 0.39945 0.40371 0.49542 0.49586 0.49825 0.50194 0.53075 0.53129 0.55061 0.55426 0.58133 0.58185 0.63142 0.63219 0.64807 0.66355 0.66990 0.67911 0.76342 0.76470 0.78564 0.78887 0.80786 0.81054 0.83155 0.84917 0.87306 0.88128 0.90715 0.91157 0.93899 0.94803 0.95981 0.96089 0.97056 1.00421 1.08448 1.08656 1.10695 1.12524 1.20175 1.20983 1.28029 1.28475 1.36556 1.36596 1.38649 1.42549 1.43763 1.47588 1.49890 1.51665 1.52675 1.54043 1.63105 1.67787 1.69225 1.73930 1.74690 1.78878 1.84423 1.85090 1.86604 1.87260 1.88006 1.88638 1.89045 1.89389 1.90504 1.90981 1.91508 1.93714 1.94695 1.96242 1.96430 1.98748 1.99010 2.02094 2.02129 2.08295 2.10961 2.17354 2.20477 2.21180 2.30887 2.36982 2.39953 2.45967 2.46485 2.49717 2.51769 2.55390 2.55659 2.56749 2.64055 2.66681 2.67809 2.68246 2.73285 2.77730 2.81679 2.82381 2.85352 2.90079 2.94546 2.98118 3.04836 3.13320 3.14706 3.18124 3.18205 3.21991 3.33258 3.33261 3.35760 3.35867 3.61746 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C O C C O O O C C H H H H H H 0.084527 0.489594 -0.441882 0.084564 0.489579 -0.441880 -0.469344 -0.469350 -0.135914 -0.135922 0.156151 0.158918 0.157945 0.156150 0.158915 0.157948 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C O C C O O O C C 0.084527 0.489594 -0.441882 0.084564 0.489579 -0.441880 -0.469344 -0.469350 0.337100 0.337092 0.00000 -9.32935309e-05 -9.84082978e-01 1.36406840e-03 1.23264386e+02 2.73313654e-03 5.17831021e+01 3.05061581e+00 1.36862911e-03 5.22926938e+01 -11.5891 -4.4360 0.0004 0.0008 0.0010 2.9728 27.8418 62.5559 64.1196 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 27.8194 62.5244 64.1194 128.3297 129.0539 152.0622 153.4349 270.8299 276.7869 324.8454 325.0869 337.5146 581.6361 589.9607 690.9710 768.8408 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118.1528 0.8743 0.7740 0.0589 18.0477 133.1151 1290.1554 13.3928 18.2522 2.6595 135.6809 7.4138 20.4469 223.4059 333.3192 0.0014 59.2943 1.6156 13.6040 13.8306 11.3735 9.2949 6 6 8 6 6 8 8 8 6 6 1 1 1 1 1 1 0.00 0.05 0.01 -0.01 0.06 0.05 -0.05 0.22 0.22 0.00 0.05 -0.01 0.01 0.06 -0.05 0.05 0.22 -0.22 0.04 -0.15 -0.13 -0.04 -0.15 0.13 -0.04 -0.16 0.10 0.04 -0.16 -0.10 -0.08 -0.35 0.28 -0.01 -0.23 -0.15 -0.02 0.08 0.17 0.08 -0.35 -0.27 0.01 -0.23 0.15 0.02 0.08 -0.17 0.00 0.00 0.23 0.02 -0.02 0.07 0.14 -0.07 -0.05 0.00 0.00 0.23 0.02 0.02 0.07 0.13 0.07 -0.05 -0.09 0.03 0.03 -0.09 -0.03 0.04 -0.06 0.02 -0.22 -0.07 -0.02 -0.22 -0.17 -0.05 -0.19 -0.13 0.01 -0.41 0.13 0.15 -0.23 -0.18 0.06 -0.20 -0.13 -0.01 -0.41 0.13 -0.15 -0.23 0.00 0.22 0.00 0.00 0.07 -0.02 -0.08 -0.07 -0.09 0.00 0.22 0.01 0.00 0.07 0.02 0.09 -0.07 0.09 0.10 0.05 0.04 -0.10 0.05 -0.04 -0.11 -0.20 0.00 0.11 -0.20 -0.01 -0.20 -0.15 -0.09 0.06 -0.23 0.17 -0.20 -0.40 -0.03 0.20 -0.15 0.09 -0.06 -0.23 -0.18 0.20 -0.40 0.02 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