Gaussian 09 GINC-CN29 U75793757 andres ES64L-G09RevD.01 30-Jul-2019 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 42 42 C1[X(C6H6O4)] C1[X(C6H6O4)] RM06L Gen FOpt #p opt=(maxcyc=30) freq integral=ultrafinegrid gen M06L 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_m06l_dmad.log mem=92GB nprocshared=16 chk=/scratch/u75793757/ga_m06l_dmad.chk rwf=/scratch_local/ga_m06l_dmad.rwf NoSave #p opt=(maxcyc=30) freq integral=ultrafinegrid gen M06L 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=-53,75=-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=-53,75=-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 12 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00933 0.00935 0.01360 0.02329 0.02360 0.03255 0.04826 0.04894 0.09831 0.10025 0.10263 0.10484 0.10581 0.10797 0.12252 0.15872 0.16004 0.16029 0.16052 0.16173 0.23244 0.24794 0.25014 0.25375 0.26077 0.27097 0.33298 0.33631 0.33632 0.33638 0.34054 0.34110 0.36484 0.37372 0.38271 0.39792 0.54985 0.57517 0.91505 0.92296 0.96433 RFO step: Lambda=-5.92709434D-10. 1 2 0.00007935 0.00000000 0.00000001 0.00000001 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 2.72027 2.29344 2.29047 2.54004 2.72028 2.29048 2.54003 2.70966 2.70966 2.05596 2.06386 2.06388 2.05596 2.06386 2.06388 2.16003 1.93617 2.18699 2.16003 1.93616 2.18699 1.98602 1.98602 1.84273 1.92874 1.92904 1.93331 1.93360 1.89649 1.84273 1.92874 1.92904 1.93331 1.93360 1.89648 3.22141 3.22147 3.11065 3.17221 1.57166 -1.55191 -1.55200 1.60761 3.14116 -0.00163 3.14112 -0.00167 3.14034 -1.05149 1.04847 3.14058 -1.05125 1.04872 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00001 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 -0.00001 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 -0.00001 0.00004 0.00000 -0.00015 -0.00015 -0.00015 -0.00015 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00008 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00012 -0.00002 -0.00019 -0.00018 -0.00016 -0.00015 -0.00002 -0.00003 -0.00001 0.00000 0.00004 0.00004 0.00003 -0.00001 0.00000 -0.00001 2.72028 2.29343 2.29048 2.54001 2.72028 2.29048 2.54001 2.70967 2.70967 2.05596 2.06386 2.06388 2.05596 2.06386 2.06388 2.16001 1.93617 2.18700 2.16001 1.93617 2.18700 1.98602 1.98603 1.84272 1.92873 1.92904 1.93332 1.93360 1.89648 1.84272 1.92873 1.92904 1.93332 1.93361 1.89648 3.22141 3.22145 3.11077 3.17219 1.57147 -1.55209 -1.55216 1.60746 3.14114 -0.00165 3.14111 -0.00167 3.14038 -1.05145 1.04850 3.14057 -1.05125 1.04871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000182 0.000079 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.778530e-10 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 1.4395 1.2136 1.2121 1.3441 1.4395 1.2121 1.3441 1.4339 1.4339 1.088 1.0921 1.0922 1.088 1.0921 1.0922 -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 16 123.7605 110.9342 125.3053 123.7609 110.934 125.3051 113.7905 113.7904 105.5804 110.5084 110.5258 110.7705 110.7869 108.6609 105.5805 110.5084 110.5259 110.7703 110.7872 108.6605 -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 -2 184.5731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.5764 178.2272 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 90.0496 -88.918 -88.9229 92.1095 179.9753 -0.0932 179.9727 -0.0956 179.9283 -60.246 60.073 179.9422 -60.232 -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= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 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 -19.04908 -19.04908 -18.99276 -18.99275 -10.21837 -10.21836 -10.13177 -10.13177 -10.10439 -10.10276 -1.08625 -1.08603 -1.00084 -1.00075 -0.76802 -0.72532 -0.69415 -0.62970 -0.57714 -0.52094 -0.50607 -0.45586 -0.45582 -0.44962 -0.44957 -0.40591 -0.39964 -0.38278 -0.38273 -0.34241 -0.34055 -0.29136 -0.28947 -0.28681 -0.28652 -0.25630 -0.25365 -0.07993 -0.07894 0.06043 0.06049 0.08550 0.08933 0.10785 0.11005 0.12493 0.13040 0.14378 0.14398 0.17130 0.21785 0.24512 0.29066 0.37985 0.38190 0.48827 0.49349 0.50337 0.50395 0.53493 0.53506 0.53693 0.53755 0.58702 0.58810 0.60288 0.61570 0.64429 0.65861 0.66470 0.67456 0.76577 0.76669 0.78114 0.78159 0.80835 0.81421 0.82645 0.84408 0.87447 0.88210 0.89509 0.92016 0.93287 0.93965 0.94588 0.94629 0.96244 0.99265 1.07520 1.07855 1.10278 1.11245 1.19578 1.21068 1.25469 1.25877 1.33523 1.34207 1.39203 1.40418 1.41287 1.48550 1.49577 1.50001 1.53253 1.53407 1.65411 1.65738 1.68939 1.72383 1.73673 1.78153 1.83005 1.83350 1.85594 1.85632 1.87346 1.87481 1.87482 1.87982 1.88233 1.89762 1.91206 1.92067 1.93295 1.96223 1.96720 1.98375 1.98495 2.03119 2.03185 2.06560 2.09711 2.18054 2.20048 2.20142 2.33187 2.37754 2.40377 2.47815 2.48669 2.50656 2.52203 2.57128 2.58251 2.58509 2.65595 2.68769 2.69354 2.69739 2.75924 2.80162 2.84548 2.85432 2.86082 2.90926 2.94239 2.99093 3.06746 3.15146 3.17042 3.22316 3.24518 3.25105 3.40641 3.40643 3.43042 3.43052 3.65649 1-A. 0.0003 -2.5597 -0.0028 2.5597 -33.4217 -58.4732 -59.5985 0.0111 -8.3345 0.0010 17.0761 -7.9754 -9.1007 0.0111 -8.3345 0.0010 0.0100 -2.6938 -0.0200 0.0296 -36.3044 -0.0348 -0.0313 -5.8130 0.0125 -11.3305 -2116.5139 -188.3712 -177.7373 0.1451 -109.0259 0.0597 0.0024 -4.5314 -0.0032 -477.7815 -491.8943 -61.8340 0.0181 -15.5272 -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 1.439507 0.000000 2.341050 1.212067 0.000000 1.213635 2.650960 3.445273 0.000000 2.650959 4.087737 4.826961 1.439508 0.000000 3.445260 4.826983 5.538619 2.341055 1.212067 0.000000 2.293800 1.344131 2.271322 3.409154 4.786474 5.488696 0.000000 3.409171 4.786447 5.488627 2.293796 1.344129 2.271318 5.458962 0.000000 4.778596 6.183982 6.869957 3.604934 2.327588 2.642839 6.836654 1.433891 0.000000 3.604940 2.327593 2.642848 4.778586 6.184007 6.870049 1.433893 6.836622 8.233475 0.000000 5.406203 6.746427 7.402547 4.312992 3.214671 3.703646 7.376107 2.019339 1.087967 8.737288 0.000000 5.136604 6.534819 7.090347 3.952623 2.621716 2.628784 7.332542 2.084736 1.092148 8.709320 1.794214 0.000000 5.130557 6.555601 7.366770 3.952546 2.620933 2.625948 7.050146 2.084959 1.092160 8.477624 1.794401 1.774518 0.000000 4.312998 3.214676 3.703654 5.406183 6.746467 7.402696 2.019341 7.376054 8.737293 1.087966 9.226008 9.298710 8.875907 0.000000 3.952706 2.621824 2.628968 5.136703 6.534944 7.090526 2.084738 7.332618 8.709419 1.092148 9.298793 9.074803 8.958324 1.794213 0.000000 3.952474 2.620835 2.625781 5.130454 6.555512 7.366731 2.084962 7.050006 8.477500 1.092160 8.875771 8.958100 8.833905 1.794405 1.774514 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:;;;;;;;;;;;;;;;; 4.4327775 0.4499418 0.4487595 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= 1.33D-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 -532.813452009234 -532.771670198822 0.041781810412 -532.955428779225 -0.183758580403 -533.002984133956 -0.047555354730 -533.020700725445 -0.017716591489 -533.021762983125 -0.001062257681 -533.021869899334 -0.000106916208 -533.021872291369 -0.000002392035 -533.021806525061 0.000065766308 -533.021806633615 -0.000000108554 -533.021806607536 0.000000026079 -533.021806654891 -0.000000047355 -533.021806660456 -0.000000005564 -533.021806660452 0.000000000003 -533.021806660545 -0.000000000092 -533.021806660538 0.000000000007 -533.021806661 16 5.294063201296e+02 -2.179848556801e+03 6.514845365838e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J 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. 1.03128586e-04 -1.00705362e+00 -1.10985719e-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 0.013455301 0.000120202 0.000469920 -0.006635684 0.010886011 -0.011742578 0.009142540 -0.017352309 0.018527796 -0.013458631 0.000104954 -0.000458726 0.006631398 0.010856567 0.011767332 -0.009139403 -0.017304055 -0.018575144 -0.006272882 0.004499748 -0.005268135 0.006274820 0.004487325 0.005280484 -0.007309526 0.000786653 0.000041363 0.007311624 0.000787743 -0.000042510 -0.002354784 0.003994425 0.003809164 -0.002302144 -0.005180541 0.001951095 -0.001562106 0.002249450 -0.005299521 0.002354163 0.004004667 -0.003798428 0.002301910 -0.005174965 -0.001966788 0.001563404 0.002234126 0.005304677 0.018575144 0.007795940 (Enter /apps/gaussian/g09/l716.exe) Closed 1 1 1 -533.024371466699 -533.024376490408 -0.000005023709 -533.024376511789 -0.000000021381 -533.024376512651 -0.000000000862 -533.024376519832 -0.000000007181 -533.024376519856 -0.000000000025 -533.024376519888 -0.000000000032 -533.024376520 7 5.298227407894e+02 -2.190058932887e+03 6.562850301597e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J 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) PT2220.700S 2019-07-30T15:17:41.000+02:00 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 0.083354 0.553544 -0.481591 0.083313 0.553557 -0.481589 -0.497539 -0.497531 -0.146258 -0.146252 0.162612 0.163497 0.162386 0.162613 0.163494 0.162389 0.00000 -19.04761 -19.04761 -18.99252 -18.99251 -10.21541 -10.21540 -10.12608 -10.12608 -10.10135 -10.09952 -1.09497 -1.09475 -1.00833 -1.00825 -0.77267 -0.72929 -0.69600 -0.63061 -0.57872 -0.52563 -0.51186 -0.46082 -0.46075 -0.45226 -0.45218 -0.40753 -0.40119 -0.38431 -0.38421 -0.34270 -0.34108 -0.29333 -0.29122 -0.28786 -0.28785 -0.25892 -0.25615 -0.07779 -0.07632 0.06822 0.06937 0.09367 0.09664 0.11786 0.12033 0.13077 0.13585 0.14873 0.14892 0.18162 0.22813 0.25440 0.29579 0.38454 0.38707 0.49242 0.49732 0.50140 0.50185 0.53394 0.53416 0.54455 0.54938 0.58756 0.58801 0.61773 0.62406 0.64577 0.66184 0.66677 0.67700 0.76874 0.76956 0.78816 0.78963 0.81403 0.81866 0.83341 0.85264 0.87769 0.88329 0.89640 0.92217 0.93408 0.94238 0.94839 0.94890 0.96669 1.00759 1.07753 1.08033 1.10724 1.12643 1.20017 1.21162 1.25655 1.26083 1.34021 1.34531 1.39391 1.40371 1.41324 1.49326 1.50354 1.50555 1.53134 1.54025 1.65763 1.66869 1.68990 1.73082 1.74338 1.78256 1.83444 1.84093 1.86509 1.86728 1.88063 1.88133 1.88500 1.90027 1.90185 1.90846 1.91242 1.93474 1.94555 1.97209 1.97506 2.00084 2.00296 2.03449 2.03545 2.08987 2.11734 2.19871 2.21302 2.21699 2.34483 2.39332 2.42215 2.49027 2.49906 2.52301 2.54714 2.59331 2.60087 2.61267 2.66728 2.70528 2.71019 2.71144 2.78303 2.82572 2.87070 2.87691 2.89039 2.93574 2.96996 3.01695 3.09652 3.19035 3.20442 3.25511 3.26862 3.27640 3.42996 3.42999 3.45330 3.45402 3.70041 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 0.095304 0.537458 -0.474359 0.095277 0.537452 -0.474360 -0.491567 -0.491566 -0.146069 -0.146071 0.160247 0.160012 0.158991 0.160247 0.160010 0.158993 0.00000 -2.38102322e-05 -9.53334524e-01 2.24441272e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -2.4231 0.0006 2.4231 -35.4090 -58.2151 -59.3864 -0.0023 -8.0224 -0.0002 15.5945 -7.2116 -8.3829 -0.0023 -8.0224 -0.0002 -0.0025 -2.4650 0.0040 -0.0071 -34.3425 0.0070 0.0075 -5.5858 -0.0023 -11.0289 -2121.8554 -184.4406 -174.7477 -0.0290 -102.9291 -0.0105 -0.0016 -4.0936 0.0016 -469.1200 -483.0240 -60.7430 -0.0038 -14.6975 0.0056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -533.0243765 9.901E-9 4.792E-6 11.5976762,-5.3616512,-6.236025,0.0058354,-5.9592304,0.0007502 C01 [X(C6H6O4)] -0.0000044 -0.9533341 -0.0009242 0.000005670 -0.000002993 -0.000004976 -0.000008645 -0.000009074 0.000013095 0.000001047 0.000002262 -0.000003043 -0.000005683 0.000004150 0.000003832 0.000007711 -0.000011571 -0.000010095 -0.000001874 0.000003120 0.000002949 0.000005293 0.000007379 -0.000008810 -0.000005232 0.000007247 0.000007017 0.000001387 -0.000002120 -0.000001670 -0.000000312 -0.000001538 0.000000722 -0.000000502 0.000000095 0.000000718 0.000000200 0.000000449 0.000001554 0.000000140 0.000000956 0.000001161 0.000000523 0.000000401 -0.000000391 0.000000189 0.000000871 -0.000001106 0.000000087 0.000000366 -0.000000957 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-CN29 U75793757 andres ES64L-G09RevD.01 42 C1[X(C6H6O4)] RM06L Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/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_m06l_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 1.4395 1.2136 1.2121 1.3441 1.4395 1.2121 1.3441 1.4339 1.4339 1.088 1.0921 1.0922 1.088 1.0921 1.0922 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 16 123.7605 110.9342 125.3053 123.7609 110.934 125.3051 113.7905 113.7904 105.5804 110.5084 110.5258 110.7705 110.7869 108.6609 105.5805 110.5084 110.5259 110.7703 110.7872 108.6605 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 -2 184.5731 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.5764 178.2272 181.754 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 90.0496 -88.918 -88.9229 92.1095 179.9753 -0.0932 179.9727 -0.0956 179.9283 -60.246 60.073 179.9422 -60.232 60.0874 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. 0.00085 0.00193 0.00196 0.00982 0.01001 0.02380 0.02429 0.04711 0.04772 0.07960 0.07960 0.08191 0.08192 0.09937 0.10584 0.12506 0.12609 0.17004 0.17034 0.18396 0.18401 0.18607 0.18654 0.24782 0.25189 0.25278 0.26394 0.34453 0.34460 0.34584 0.34585 0.35571 0.35579 0.37834 0.37885 0.38140 0.38983 0.49625 0.49696 0.89918 0.90201 1.06128 Angle between quadratic step and forces= 73.76 degrees. 1 2 0.00011367 0.00000002 0.00000001 0.00000000 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 2.72027 2.29344 2.29047 2.54004 2.72028 2.29048 2.54003 2.70966 2.70966 2.05596 2.06386 2.06388 2.05596 2.06386 2.06388 2.16003 1.93617 2.18699 2.16003 1.93616 2.18699 1.98602 1.98602 1.84273 1.92874 1.92904 1.93331 1.93360 1.89649 1.84273 1.92874 1.92904 1.93331 1.93360 1.89648 3.22141 3.22147 3.11065 3.17221 1.57166 -1.55191 -1.55200 1.60761 3.14116 -0.00163 3.14112 -0.00167 3.14034 -1.05149 1.04847 3.14058 -1.05125 1.04872 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 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 -0.00004 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00034 -0.00001 -0.00014 -0.00013 -0.00004 -0.00003 -0.00005 -0.00004 0.00000 0.00000 0.00018 0.00020 0.00018 -0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00034 -0.00001 -0.00014 -0.00013 -0.00004 -0.00003 -0.00005 -0.00004 0.00000 0.00000 0.00018 0.00020 0.00018 -0.00003 -0.00002 -0.00004 2.72028 2.29343 2.29048 2.54000 2.72028 2.29048 2.54000 2.70967 2.70967 2.05596 2.06386 2.06388 2.05596 2.06386 2.06388 2.16000 1.93618 2.18700 2.16000 1.93618 2.18700 1.98603 1.98603 1.84272 1.92873 1.92904 1.93332 1.93361 1.89648 1.84272 1.92873 1.92904 1.93332 1.93361 1.89648 3.22142 3.22142 3.11099 3.17220 1.57152 -1.55204 -1.55204 1.60758 3.14111 -0.00167 3.14111 -0.00167 3.14053 -1.05130 1.04866 3.14055 -1.05127 1.04868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000311 0.000114 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.419067e-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 1.4395 1.2136 1.2121 1.3441 1.4395 1.2121 1.3441 1.4339 1.4339 1.088 1.0921 1.0922 1.088 1.0921 1.0922 -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 16 123.7605 110.9342 125.3053 123.7609 110.934 125.3051 113.7905 113.7904 105.5804 110.5084 110.5258 110.7705 110.7869 108.6609 105.5805 110.5084 110.5259 110.7703 110.7872 108.6605 -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 -2 184.5731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.5764 178.2272 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 90.0496 -88.918 -88.9229 92.1095 179.9753 -0.0932 179.9727 -0.0956 179.9283 -60.246 60.073 179.9422 -60.232 -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 1.439507 0.000000 2.341050 1.212067 0.000000 1.213635 2.650960 3.445273 0.000000 2.650959 4.087737 4.826961 1.439508 0.000000 3.445260 4.826983 5.538619 2.341055 1.212067 0.000000 2.293800 1.344131 2.271322 3.409154 4.786474 5.488696 0.000000 3.409171 4.786447 5.488627 2.293796 1.344129 2.271318 5.458962 0.000000 4.778596 6.183982 6.869957 3.604934 2.327588 2.642839 6.836654 1.433891 0.000000 3.604940 2.327593 2.642848 4.778586 6.184007 6.870049 1.433893 6.836622 8.233475 0.000000 5.406203 6.746427 7.402547 4.312992 3.214671 3.703646 7.376107 2.019339 1.087967 8.737288 0.000000 5.136604 6.534819 7.090347 3.952623 2.621716 2.628784 7.332542 2.084736 1.092148 8.709320 1.794214 0.000000 5.130557 6.555601 7.366770 3.952546 2.620933 2.625948 7.050146 2.084959 1.092160 8.477624 1.794401 1.774518 0.000000 4.312998 3.214676 3.703654 5.406183 6.746467 7.402696 2.019341 7.376054 8.737293 1.087966 9.226008 9.298710 8.875907 0.000000 3.952706 2.621824 2.628968 5.136703 6.534944 7.090526 2.084738 7.332618 8.709419 1.092148 9.298793 9.074803 8.958324 1.794213 0.000000 3.952474 2.620835 2.625781 5.130454 6.555512 7.366731 2.084962 7.050006 8.477500 1.092160 8.875771 8.958100 8.833905 1.794405 1.774514 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:;;;;;;;;;;;;;;;; 4.4327775 0.4499418 0.4487595 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= 1.33D-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 -533.024376519895 -533.024376520 1 5.298227339521e+02 -2.190058927067e+03 6.562850311765e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J 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 J 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= 2.01D+02 7.01D+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= 1.10D+02 2.15D+00. 48 vectors produced by pass 2 Test12= 9.65D-15 1.96D-09 XBig12= 2.94D+00 2.59D-01. 48 vectors produced by pass 3 Test12= 9.65D-15 1.96D-09 XBig12= 1.40D-02 1.49D-02. 48 vectors produced by pass 4 Test12= 9.65D-15 1.96D-09 XBig12= 3.42D-05 7.50D-04. 31 vectors produced by pass 5 Test12= 9.65D-15 1.96D-09 XBig12= 2.50D-08 2.23D-05. 7 vectors produced by pass 6 Test12= 9.65D-15 1.96D-09 XBig12= 1.22D-11 4.05D-07. 3 vectors produced by pass 7 Test12= 9.65D-15 1.96D-09 XBig12= 7.44D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 281 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.289 0.000 52.973 3.081 0.000 53.289 208.377 0.003 93.633 21.977 0.001 98.712 (Enter /apps/gaussian/g09/l716.exe) PT1037.099S 2019-07-30T15:18:46.000+02:00 -19.04761 -19.04761 -18.99252 -18.99251 -10.21541 -10.21540 -10.12608 -10.12608 -10.10135 -10.09953 -1.09497 -1.09475 -1.00833 -1.00825 -0.77267 -0.72929 -0.69600 -0.63061 -0.57872 -0.52563 -0.51186 -0.46082 -0.46075 -0.45226 -0.45218 -0.40753 -0.40119 -0.38431 -0.38421 -0.34270 -0.34108 -0.29333 -0.29122 -0.28786 -0.28785 -0.25892 -0.25615 -0.07779 -0.07632 0.06822 0.06937 0.09367 0.09664 0.11786 0.12033 0.13077 0.13585 0.14873 0.14892 0.18162 0.22813 0.25440 0.29579 0.38454 0.38707 0.49242 0.49732 0.50140 0.50185 0.53394 0.53416 0.54455 0.54938 0.58756 0.58801 0.61773 0.62406 0.64577 0.66184 0.66677 0.67700 0.76874 0.76956 0.78816 0.78963 0.81403 0.81866 0.83341 0.85264 0.87769 0.88329 0.89640 0.92217 0.93408 0.94238 0.94839 0.94890 0.96669 1.00759 1.07753 1.08033 1.10724 1.12643 1.20017 1.21162 1.25655 1.26083 1.34021 1.34531 1.39391 1.40371 1.41324 1.49326 1.50354 1.50555 1.53134 1.54025 1.65763 1.66869 1.68990 1.73082 1.74338 1.78256 1.83444 1.84093 1.86509 1.86728 1.88063 1.88133 1.88500 1.90027 1.90185 1.90846 1.91242 1.93474 1.94555 1.97209 1.97506 2.00084 2.00296 2.03449 2.03545 2.08987 2.11734 2.19871 2.21302 2.21699 2.34483 2.39332 2.42215 2.49027 2.49906 2.52301 2.54714 2.59331 2.60087 2.61267 2.66728 2.70528 2.71019 2.71144 2.78303 2.82572 2.87070 2.87691 2.89039 2.93574 2.96996 3.01695 3.09652 3.19035 3.20442 3.25511 3.26862 3.27640 3.42996 3.42999 3.45330 3.45402 3.70041 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 0.095302 0.537456 -0.474358 0.095278 0.537452 -0.474360 -0.491566 -0.491565 -0.146068 -0.146071 0.160247 0.160011 0.158991 0.160247 0.160010 0.158993 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 0.095302 0.537456 -0.474358 0.095278 0.537452 -0.474360 -0.491566 -0.491565 0.333181 0.333179 0.00000 -1.90091235e-05 -9.53336692e-01 2.25851327e-04 1.33288840e+02 8.22731196e-06 5.29725399e+01 3.08102895e+00 1.47843320e-04 5.32886646e+01 -11.2910 -5.0010 -0.0008 -0.0008 0.0009 4.5006 29.8064 61.4174 63.7153 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 29.7835 61.3800 63.7153 117.3597 117.7978 150.2056 150.2884 271.8026 277.7230 320.7255 322.5538 341.2149 571.4425 579.4513 691.0066 757.1261 758.7530 847.4961 931.1837 1021.7123 1087.3045 1165.3934 1165.6510 1199.6595 1206.8076 1277.5153 1316.1689 1454.4664 1458.1313 1465.0031 1465.0133 1479.8818 1480.4399 1822.6176 1828.9574 2336.7668 3061.2334 3061.5155 3161.4725 3161.4823 3202.8978 3202.9313 6.3521 4.4112 4.3434 1.1811 1.1544 3.7037 3.5548 6.3345 5.8839 8.7473 5.0680 4.3212 10.0139 11.2111 6.5924 11.5846 11.5627 5.0403 5.7842 8.4053 7.1702 1.2897 1.2900 1.5164 1.6225 7.4162 5.8380 1.2079 1.2423 1.0417 1.0440 1.0465 1.0587 12.1236 12.1971 11.9980 1.0304 1.0305 1.1068 1.1068 1.1072 1.1072 0.0033 0.0098 0.0104 0.0096 0.0094 0.0492 0.0473 0.2757 0.2674 0.5301 0.3107 0.2964 1.9266 2.2178 1.8546 3.9126 3.9220 2.1330 2.9550 5.1697 4.9944 1.0320 1.0327 1.2858 1.3923 7.1312 5.9585 1.5055 1.5562 1.3173 1.3202 1.3504 1.3671 23.7286 24.0388 38.6003 5.6892 5.6906 6.5177 6.5178 6.6923 6.6924 2.2292 2.2620 0.6713 0.1587 0.5638 1.4502 0.5408 8.0221 9.8643 0.6301 31.6663 1.9759 11.3034 0.2582 20.0061 19.0902 19.9641 6.0050 17.7934 0.7904 204.9703 0.6614 0.7696 0.2103 49.7307 119.8101 1165.4366 0.0671 97.4545 8.4037 9.1162 7.4309 5.1084 205.2585 285.4925 0.0965 77.1177 1.3565 19.3792 20.2972 15.5988 13.0876 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 0.23 0.00 0.05 -0.01 0.01 0.06 -0.05 0.05 0.22 -0.23 0.04 -0.15 -0.13 -0.04 -0.15 0.13 -0.03 -0.16 0.10 0.03 -0.16 -0.10 -0.07 -0.35 0.27 0.00 -0.23 -0.15 -0.02 0.08 0.16 0.08 -0.35 -0.27 0.00 -0.23 0.15 0.02 0.08 -0.16 0.00 0.00 0.23 0.02 -0.02 0.07 0.13 -0.07 -0.04 0.00 0.00 0.23 0.02 0.02 0.07 0.13 0.07 -0.04 -0.09 0.03 0.03 -0.09 -0.03 0.03 -0.06 0.02 -0.22 -0.06 -0.02 -0.22 -0.17 -0.07 -0.19 -0.12 0.00 -0.42 0.12 0.17 -0.23 -0.17 0.07 -0.18 -0.12 0.00 -0.42 0.12 -0.17 -0.23 0.00 0.22 0.00 0.00 0.07 -0.02 -0.09 -0.07 -0.09 0.00 0.22 0.00 0.00 0.07 0.02 0.09 -0.07 0.09 0.10 0.05 0.04 -0.10 0.05 -0.04 -0.10 -0.20 0.01 0.10 -0.20 -0.01 -0.19 -0.14 -0.10 0.06 -0.23 0.19 -0.18 -0.41 -0.03 0.19 -0.14 0.10 -0.06 -0.23 -0.19 0.18 -0.41 0.03 0.00 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