Gaussian 09 GINC-CN17 U75793757 andres ES64L-G09RevD.01 8-Jul-2019 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 42 42 C1[X(C6H6O4)] C1[X(C6H6O4)] RM062X Gen FOpt #p opt=(maxcyc=30) freq integral=ultrafinegrid gen M062x 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_m062x_dmad.log mem=92GB nprocshared=16 chk=/scratch/u75793757/ga_m062x_dmad.chk rwf=/scratch_local/ga_m062x_dmad.rwf NoSave #p opt=(maxcyc=30) freq integral=ultrafinegrid gen M062x 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=-55,75=-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=-55,75=-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 14 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00912 0.00934 0.01352 0.02342 0.02357 0.02769 0.04636 0.05211 0.10058 0.10133 0.10160 0.10530 0.10541 0.10713 0.13693 0.16000 0.16015 0.16039 0.16052 0.16224 0.23040 0.25000 0.25070 0.25756 0.26428 0.28595 0.33630 0.33631 0.33646 0.33847 0.33993 0.34056 0.37364 0.37705 0.38138 0.38780 0.55111 0.59428 0.91404 0.91934 1.06111 RFO step: Lambda=-3.89933351D-09. 1 2 0.00041054 0.00000008 0.00000008 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 2.75686 2.27732 2.27386 2.52108 2.75686 2.27387 2.52107 2.70396 2.70396 2.05533 2.06275 2.06278 2.05533 2.06275 2.06278 2.16061 1.93640 2.18618 2.16061 1.93640 2.18618 1.99541 1.99540 1.84301 1.92365 1.92391 1.93524 1.93535 1.90239 1.84301 1.92364 1.92392 1.93522 1.93536 1.90239 3.18739 3.18744 3.13103 3.15257 1.60361 -1.52580 -1.52558 1.62819 3.14007 -0.00228 3.14008 -0.00233 -3.14078 -1.04970 1.05102 -3.14029 -1.04918 1.05153 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00002 -0.00003 0.00004 0.00002 -0.00002 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00009 0.00003 0.00005 -0.00009 0.00029 0.00037 0.00029 0.00038 0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00005 0.00004 -0.00006 -0.00006 -0.00007 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00005 0.00000 -0.00009 -0.00001 0.00033 0.00036 0.00030 0.00033 0.00002 0.00003 0.00000 0.00001 0.00004 0.00004 0.00004 -0.00019 -0.00020 -0.00019 0.00004 0.00002 0.00002 -0.00006 0.00004 0.00001 -0.00005 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00002 0.00001 0.00013 0.00004 -0.00004 -0.00010 0.00061 0.00073 0.00059 0.00071 0.00003 0.00002 -0.00001 0.00002 0.00008 0.00009 0.00008 -0.00025 -0.00026 -0.00026 2.75691 2.27733 2.27388 2.52102 2.75690 2.27388 2.52102 2.70398 2.70397 2.05533 2.06276 2.06278 2.05533 2.06276 2.06278 2.16057 1.93640 2.18622 2.16056 1.93640 2.18622 1.99539 1.99539 1.84298 1.92363 1.92389 1.93525 1.93537 1.90240 1.84298 1.92363 1.92390 1.93525 1.93538 1.90240 3.18752 3.18747 3.13099 3.15247 1.60423 -1.52507 -1.52498 1.62891 3.14010 -0.00226 3.14007 -0.00231 -3.14070 -1.04961 1.05110 -3.14054 -1.04944 1.05127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.000956 0.000411 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.407680e-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 1.4589 1.2051 1.2033 1.3341 1.4589 1.2033 1.3341 1.4309 1.4309 1.0876 1.0916 1.0916 1.0876 1.0916 1.0916 -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 16 123.7936 110.9477 125.2588 123.7937 110.9477 125.2586 114.3283 114.3279 105.5965 110.2171 110.2317 110.881 110.8872 108.9987 105.5967 110.2167 110.2323 110.8799 110.888 108.9987 -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 -2 182.6238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.6266 179.3947 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 91.8803 -87.422 -87.4091 93.2885 179.9127 -0.1306 179.9133 -0.1336 -179.9532 -60.1432 60.2188 -179.9251 -60.1135 -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= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 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 -19.70480 -19.70480 -19.65285 -19.65284 -10.71729 -10.71728 -10.61526 -10.61526 -10.59583 -10.59364 -1.24129 -1.24096 -1.14889 -1.14880 -0.90627 -0.85780 -0.82532 -0.74875 -0.69432 -0.64052 -0.62629 -0.57554 -0.57550 -0.56936 -0.56928 -0.51338 -0.50620 -0.48570 -0.48569 -0.44924 -0.44762 -0.39320 -0.38909 -0.38596 -0.38486 -0.35728 -0.35639 -0.01915 -0.01810 0.13544 0.13577 0.14543 0.14650 0.17593 0.18111 0.19090 0.19417 0.21044 0.21076 0.24661 0.29467 0.31649 0.34440 0.44450 0.45005 0.53934 0.54366 0.54681 0.54879 0.57519 0.57555 0.58340 0.59335 0.63065 0.63191 0.67458 0.67767 0.70011 0.71816 0.72170 0.73607 0.82876 0.83311 0.87350 0.87973 0.88780 0.89240 0.91328 0.92502 0.94757 0.95379 0.96003 0.98473 0.99716 1.01547 1.02481 1.02566 1.03135 1.06488 1.14735 1.15027 1.16220 1.17935 1.24749 1.26325 1.35360 1.35999 1.41071 1.41728 1.43324 1.48753 1.49854 1.52262 1.57026 1.57080 1.58284 1.59627 1.69409 1.70536 1.73414 1.77275 1.77290 1.83438 1.88375 1.88686 1.91658 1.92390 1.93025 1.93796 1.94306 1.95418 1.95579 1.95828 1.95905 1.98112 1.98525 2.04869 2.04914 2.05821 2.07040 2.07120 2.08102 2.13763 2.14380 2.20103 2.24433 2.24584 2.34315 2.40386 2.42147 2.49770 2.50450 2.52448 2.54022 2.58364 2.58945 2.59575 2.66342 2.69348 2.69758 2.70203 2.75026 2.79507 2.82503 2.83238 2.85477 2.90469 2.95098 2.98203 3.04756 3.12895 3.15108 3.18407 3.18532 3.21570 3.37211 3.37214 3.40025 3.40054 3.59827 1-A. 0.0003 -2.5146 -0.0028 2.5146 -33.3804 -59.0127 -60.1424 0.0110 -8.2303 0.0010 17.4647 -8.1675 -9.2973 0.0110 -8.2303 0.0010 0.0098 -2.6053 -0.0198 0.0299 -36.5067 -0.0347 -0.0317 -5.7894 0.0125 -11.4509 -2117.3930 -190.4386 -179.6585 0.1453 -109.4148 0.0595 0.0021 -4.1890 -0.0030 -481.6841 -496.0648 -62.4131 0.0183 -15.4869 -0.0339 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 1.458869 0.000000 2.351364 1.203276 0.000000 1.205105 2.663271 3.463322 0.000000 2.663268 4.121146 4.870798 1.458867 0.000000 3.463303 4.870706 5.599749 2.351365 1.203278 0.000000 2.302121 1.334098 2.254121 3.398580 4.792549 5.500014 0.000000 3.398597 4.792666 5.500275 2.302117 1.334094 2.254118 5.445119 0.000000 4.773538 6.194863 6.888577 3.617675 2.323789 2.637808 6.824185 1.430873 0.000000 3.617682 2.323798 2.637822 4.773530 6.194769 6.888304 1.430873 6.824254 8.220962 0.000000 5.386827 6.737681 7.396636 4.318244 3.207516 3.696499 7.348478 2.016725 1.087633 8.706414 0.000000 5.133106 6.554548 7.123946 3.964236 2.616244 2.624501 7.326692 2.078077 1.091560 8.708822 1.794649 0.000000 5.132720 6.570560 7.389613 3.966002 2.617443 2.624924 7.038506 2.078271 1.091579 8.462528 1.794731 1.777312 0.000000 4.318250 3.207525 3.696512 5.386806 6.737525 7.396346 2.016728 7.348383 8.706229 1.087634 9.179972 9.278335 8.838614 0.000000 3.964367 2.616462 2.624890 5.133151 6.554471 7.123630 2.078075 7.326825 8.708862 1.091563 9.278559 9.086586 8.959447 1.794639 0.000000 3.965893 2.617248 2.624573 5.132682 6.570533 7.389402 2.078276 7.038723 8.462723 1.091575 8.839012 8.959615 8.813617 1.794738 1.777312 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:;;;;;;;;;;;;;;;; 4.4052245 0.4483353 0.4480180 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= 1.23D-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 -532.640664929945 -532.724022335810 -0.083357405865 -532.838156955306 -0.114134619496 -532.852117446289 -0.013960490983 -532.854273548875 -0.002156102586 -532.854397626154 -0.000124077279 -532.854407965981 -0.000010339827 -532.854409743488 -0.000001777507 -532.854384829590 0.000024913898 -532.854384897301 -0.000000067712 -532.854384898245 -0.000000000943 -532.854384900629 -0.000000002384 -532.854384900825 -0.000000000196 -532.854384900860 -0.000000000034 -532.854384900859 0.000000000001 -532.854384901 15 5.289814671077e+02 -2.178953988940e+03 6.511822435048e+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. 9.94807644e-05 -9.89304489e-01 -1.09101037e-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 0.042854654 0.000609470 0.001124429 -0.025572944 0.014042357 -0.017112375 0.014138269 -0.027071090 0.028975968 -0.042857691 0.000588316 -0.001115133 0.025567587 0.014000649 0.017150809 -0.014132402 -0.026996812 -0.029050808 -0.007272420 0.011207888 -0.012174149 0.007272693 0.011177672 0.012204345 -0.008438783 0.000314685 -0.000602294 0.008440189 0.000315224 0.000600769 -0.002582388 0.004144229 0.003937310 -0.003185213 -0.005422152 0.001809065 -0.002437627 0.002184473 -0.005639196 0.002581840 0.004155017 -0.003926431 0.003184807 -0.005417154 -0.001826028 0.002439428 0.002167229 0.005643719 0.042857691 0.014829202 (Enter /apps/gaussian/g09/l716.exe) Closed 1 1 1 -532.859365637648 -532.859368020714 -0.000002383066 -532.859368154601 -0.000000133887 -532.859368156996 -0.000000002395 -532.859368160814 -0.000000003818 -532.859368160956 -0.000000000142 -532.859368160974 -0.000000000018 -532.859368160997 -0.000000000023 -532.859368161 8 5.295092645411e+02 -2.189736467333e+03 6.562075143840e+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) PT2772.300S Mon Jul 8 11:14:44 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 0.051340 0.518480 -0.435303 0.051288 0.518485 -0.435303 -0.483969 -0.483961 -0.114778 -0.114774 0.153584 0.155813 0.154849 0.153585 0.155810 0.154852 0.00000 -19.70265 -19.70265 -19.65106 -19.65105 -10.71333 -10.71333 -10.60955 -10.60955 -10.58863 -10.58609 -1.25561 -1.25531 -1.16020 -1.16014 -0.90840 -0.86167 -0.82975 -0.74480 -0.69338 -0.64739 -0.63407 -0.58358 -0.58341 -0.57378 -0.57363 -0.51725 -0.50967 -0.48838 -0.48803 -0.44906 -0.44745 -0.39481 -0.38952 -0.38733 -0.38684 -0.36065 -0.35962 -0.01119 -0.00768 0.14383 0.14618 0.15025 0.15057 0.18773 0.19285 0.19580 0.19842 0.21556 0.21570 0.25206 0.30457 0.33026 0.34658 0.44981 0.45576 0.54235 0.54262 0.55231 0.55442 0.57501 0.57562 0.59461 0.60779 0.63062 0.63165 0.68878 0.68902 0.70396 0.71856 0.73567 0.74460 0.83677 0.83890 0.87825 0.88667 0.89567 0.89718 0.92221 0.92756 0.94551 0.96228 0.96827 0.98691 0.99937 1.01880 1.02764 1.02854 1.03618 1.07593 1.15091 1.15295 1.16671 1.19537 1.26097 1.26826 1.35696 1.36291 1.42354 1.42815 1.43529 1.49220 1.50476 1.52535 1.56390 1.57415 1.59888 1.60800 1.67298 1.72137 1.74101 1.77746 1.77910 1.84231 1.89291 1.89654 1.92491 1.93289 1.93801 1.94137 1.95844 1.96578 1.96716 1.97341 1.97750 2.01743 2.01960 2.05370 2.05401 2.05906 2.07226 2.08961 2.09100 2.16347 2.17353 2.21644 2.26367 2.26942 2.35329 2.42462 2.44840 2.51347 2.51914 2.54560 2.56847 2.59711 2.60903 2.62102 2.68417 2.71003 2.72294 2.72671 2.77358 2.81231 2.85164 2.85755 2.89756 2.94331 2.98988 3.01332 3.08275 3.16766 3.18137 3.20866 3.21251 3.25675 3.39434 3.39438 3.42251 3.42345 3.65004 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 0.039987 0.511609 -0.421553 0.039935 0.511613 -0.421556 -0.470344 -0.470340 -0.114784 -0.114784 0.151319 0.152345 0.151445 0.151319 0.152339 0.151451 0.00000 7.68527212e-05 -9.46584503e-01 -1.84720662e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -2.4060 -0.0047 2.4060 -35.4385 -58.3991 -59.9354 0.0175 -8.2866 0.0028 15.8192 -7.1414 -8.6778 0.0175 -8.2866 0.0028 0.0082 -2.5301 -0.0346 0.0447 -35.5694 -0.0655 -0.0461 -5.8046 0.0198 -10.9010 -2136.3643 -185.3633 -180.0294 0.2305 -109.1991 0.0917 0.0016 -4.7309 -0.0029 -470.9725 -488.3787 -61.4471 0.0366 -14.5318 -0.0513 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -532.8593682 7.297E-9 9.947E-6 11.8146047,-5.3094706,-6.5051341,0.0144271,-6.0811666,0.0031589 C01 [X(C6H6O4)] 0.0000122 -0.9465836 -0.0022718 -0.000006971 0.000000792 0.000009183 -0.000028116 -0.000021619 0.000018103 -0.000002311 0.000009042 -0.000011542 0.000005346 -0.000002743 -0.000003786 0.000028104 -0.000023487 -0.000016195 -0.000000239 0.000009385 0.000009297 0.000015790 0.000011917 -0.000010620 -0.000012569 0.000014198 0.000005826 0.000000766 -0.000003079 0.000003149 -0.000001190 0.000000566 0.000000221 -0.000001981 -0.000000943 -0.000000407 0.000000559 0.000003653 -0.000001862 -0.000000668 0.000000908 0.000002406 0.000002598 -0.000000625 0.000000736 0.000000363 0.000002855 -0.000000541 0.000000519 -0.000000818 -0.000003967 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-CN17 U75793757 andres ES64L-G09RevD.01 42 C1[X(C6H6O4)] RM062X Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/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_m062x_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 1.4589 1.2051 1.2033 1.3341 1.4589 1.2033 1.3341 1.4309 1.4309 1.0876 1.0916 1.0916 1.0876 1.0916 1.0916 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 16 123.7936 110.9477 125.2588 123.7937 110.9477 125.2586 114.3283 114.3279 105.5965 110.2171 110.2317 110.881 110.8872 108.9987 105.5967 110.2167 110.2323 110.8799 110.888 108.9987 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 -2 182.6238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.6266 179.3947 180.6288 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 91.8803 -87.422 -87.4091 93.2885 179.9127 -0.1306 179.9133 -0.1336 -179.9532 -60.1432 60.2188 -179.9251 -60.1135 60.2483 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. 0.00052 0.00312 0.00323 0.01241 0.01268 0.02308 0.02337 0.04932 0.04945 0.08438 0.08439 0.08640 0.08641 0.10123 0.10363 0.13516 0.13603 0.18418 0.18468 0.19089 0.19090 0.19155 0.19185 0.25205 0.26033 0.26663 0.27717 0.34993 0.34995 0.35328 0.35332 0.36129 0.36130 0.38261 0.38777 0.40195 0.40206 0.52207 0.52277 0.95664 0.96102 1.13654 Angle between quadratic step and forces= 83.15 degrees. 1 2 0.00063554 0.00000020 0.00000017 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 2.75686 2.27732 2.27386 2.52108 2.75686 2.27387 2.52107 2.70396 2.70396 2.05533 2.06275 2.06278 2.05533 2.06275 2.06278 2.16061 1.93640 2.18618 2.16061 1.93640 2.18618 1.99541 1.99540 1.84301 1.92365 1.92391 1.93524 1.93535 1.90239 1.84301 1.92364 1.92392 1.93522 1.93536 1.90239 3.18739 3.18744 3.13103 3.15257 1.60361 -1.52580 -1.52558 1.62819 3.14007 -0.00228 3.14008 -0.00233 -3.14078 -1.04970 1.05102 -3.14029 -1.04918 1.05153 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 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 0.00001 -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 0.00000 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 0.00005 0.00002 0.00002 -0.00006 0.00005 0.00002 -0.00006 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00014 0.00009 -0.00036 -0.00008 0.00126 0.00138 0.00114 0.00126 0.00009 0.00005 0.00003 0.00007 0.00008 0.00009 0.00008 -0.00064 -0.00067 -0.00067 0.00005 0.00002 0.00002 -0.00006 0.00005 0.00002 -0.00006 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00014 0.00009 -0.00036 -0.00008 0.00126 0.00138 0.00114 0.00126 0.00009 0.00005 0.00003 0.00007 0.00008 0.00009 0.00008 -0.00064 -0.00067 -0.00067 2.75691 2.27734 2.27388 2.52102 2.75691 2.27388 2.52101 2.70397 2.70397 2.05533 2.06276 2.06278 2.05533 2.06276 2.06279 2.16056 1.93641 2.18621 2.16056 1.93641 2.18621 1.99539 1.99540 1.84299 1.92363 1.92391 1.93523 1.93538 1.90240 1.84299 1.92363 1.92390 1.93524 1.93538 1.90239 3.18752 3.18752 3.13067 3.15248 1.60488 -1.52442 -1.52444 1.62945 3.14016 -0.00222 3.14011 -0.00226 -3.14069 -1.04960 1.05110 -3.14092 -1.04985 1.05086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001642 0.000636 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.527901e-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 1.4589 1.2051 1.2033 1.3341 1.4589 1.2033 1.3341 1.4309 1.4309 1.0876 1.0916 1.0916 1.0876 1.0916 1.0916 -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 16 123.7936 110.9477 125.2588 123.7937 110.9477 125.2586 114.3283 114.3279 105.5965 110.2171 110.2317 110.881 110.8872 108.9987 105.5967 110.2167 110.2323 110.8799 110.888 108.9987 -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 -2 182.6238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.6266 179.3947 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 91.8803 -87.422 -87.4091 93.2885 179.9127 -0.1306 179.9133 -0.1336 -179.9532 -60.1432 60.2188 -179.9251 -60.1135 -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 1.458869 0.000000 2.351364 1.203276 0.000000 1.205105 2.663271 3.463322 0.000000 2.663268 4.121146 4.870798 1.458867 0.000000 3.463303 4.870706 5.599749 2.351365 1.203278 0.000000 2.302121 1.334098 2.254121 3.398580 4.792549 5.500014 0.000000 3.398597 4.792666 5.500275 2.302117 1.334094 2.254118 5.445119 0.000000 4.773538 6.194863 6.888577 3.617675 2.323789 2.637808 6.824185 1.430873 0.000000 3.617682 2.323798 2.637822 4.773530 6.194769 6.888304 1.430873 6.824254 8.220962 0.000000 5.386827 6.737681 7.396636 4.318244 3.207516 3.696499 7.348478 2.016725 1.087633 8.706414 0.000000 5.133106 6.554548 7.123946 3.964236 2.616244 2.624501 7.326692 2.078077 1.091560 8.708822 1.794649 0.000000 5.132720 6.570560 7.389613 3.966002 2.617443 2.624924 7.038506 2.078271 1.091579 8.462528 1.794731 1.777312 0.000000 4.318250 3.207525 3.696512 5.386806 6.737525 7.396346 2.016728 7.348383 8.706229 1.087634 9.179972 9.278335 8.838614 0.000000 3.964367 2.616462 2.624890 5.133151 6.554471 7.123630 2.078075 7.326825 8.708862 1.091563 9.278559 9.086586 8.959447 1.794639 0.000000 3.965893 2.617248 2.624573 5.132682 6.570533 7.389402 2.078276 7.038723 8.462723 1.091575 8.839012 8.959615 8.813617 1.794738 1.777312 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:;;;;;;;;;;;;;;;; 4.4052245 0.4483353 0.4480180 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= 1.23D-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 -532.859368160998 -532.859368161 1 5.295092640669e+02 -2.189736468327e+03 6.562075158517e+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= 6.03D+01 4.12D+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= 1.30D+01 8.74D-01. 48 vectors produced by pass 2 Test12= 9.65D-15 1.96D-09 XBig12= 5.68D-01 1.08D-01. 48 vectors produced by pass 3 Test12= 9.65D-15 1.96D-09 XBig12= 7.95D-03 1.76D-02. 48 vectors produced by pass 4 Test12= 9.65D-15 1.96D-09 XBig12= 6.41D-05 1.24D-03. 48 vectors produced by pass 5 Test12= 9.65D-15 1.96D-09 XBig12= 2.10D-07 6.29D-05. 27 vectors produced by pass 6 Test12= 9.65D-15 1.96D-09 XBig12= 5.07D-10 2.50D-06. 4 vectors produced by pass 7 Test12= 9.65D-15 1.96D-09 XBig12= 1.27D-12 1.53D-07. 2 vectors produced by pass 8 Test12= 9.65D-15 1.96D-09 XBig12= 3.12D-15 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 321 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.619 -0.006 51.724 3.038 -0.003 52.647 117.668 -0.022 65.682 10.719 -0.007 69.180 (Enter /apps/gaussian/g09/l716.exe) PT1088.400S Mon Jul 8 11:15:54 2019 -19.70265 -19.70265 -19.65106 -19.65105 -10.71333 -10.71333 -10.60955 -10.60955 -10.58863 -10.58609 -1.25561 -1.25531 -1.16020 -1.16014 -0.90840 -0.86167 -0.82975 -0.74480 -0.69338 -0.64739 -0.63407 -0.58358 -0.58341 -0.57378 -0.57363 -0.51725 -0.50967 -0.48838 -0.48803 -0.44906 -0.44745 -0.39481 -0.38952 -0.38733 -0.38684 -0.36065 -0.35962 -0.01119 -0.00768 0.14383 0.14618 0.15025 0.15057 0.18773 0.19285 0.19580 0.19842 0.21556 0.21570 0.25206 0.30457 0.33026 0.34658 0.44981 0.45576 0.54235 0.54262 0.55231 0.55442 0.57501 0.57562 0.59461 0.60779 0.63062 0.63165 0.68878 0.68902 0.70396 0.71856 0.73567 0.74460 0.83677 0.83890 0.87825 0.88667 0.89567 0.89718 0.92221 0.92756 0.94551 0.96228 0.96827 0.98691 0.99937 1.01880 1.02764 1.02854 1.03618 1.07593 1.15091 1.15295 1.16671 1.19537 1.26097 1.26826 1.35696 1.36291 1.42354 1.42815 1.43529 1.49220 1.50476 1.52535 1.56390 1.57415 1.59888 1.60800 1.67298 1.72137 1.74101 1.77746 1.77910 1.84231 1.89291 1.89654 1.92491 1.93289 1.93801 1.94137 1.95844 1.96578 1.96716 1.97341 1.97750 2.01743 2.01960 2.05370 2.05401 2.05906 2.07226 2.08961 2.09100 2.16347 2.17353 2.21644 2.26367 2.26942 2.35329 2.42462 2.44840 2.51347 2.51914 2.54560 2.56847 2.59711 2.60903 2.62102 2.68417 2.71003 2.72294 2.72671 2.77358 2.81231 2.85164 2.85755 2.89756 2.94331 2.98988 3.01332 3.08275 3.16766 3.18137 3.20866 3.21251 3.25675 3.39434 3.39438 3.42251 3.42345 3.65004 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 0.039986 0.511609 -0.421553 0.039936 0.511613 -0.421556 -0.470345 -0.470340 -0.114784 -0.114784 0.151319 0.152345 0.151445 0.151319 0.152339 0.151451 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 0.039986 0.511609 -0.421553 0.039936 0.511613 -0.421556 -0.470345 -0.470340 0.340324 0.340325 0.00000 7.91265910e-05 -9.46584329e-01 -1.84698654e-03 1.16619298e+02 -6.22087197e-03 5.17237493e+01 3.03819121e+00 -2.75771486e-03 5.26468572e+01 -6.5554 -5.8649 -2.3448 -0.0010 -0.0008 0.0003 22.9881 62.9600 65.3412 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 22.9565 62.9558 65.3412 143.0025 143.6710 161.6280 162.0964 274.2638 283.3696 333.9229 335.9458 342.2060 587.6876 597.9923 699.4690 770.4275 771.0826 865.7944 960.9339 1064.5823 1125.6007 1189.3365 1189.4617 1221.9583 1231.5947 1339.4711 1347.4184 1490.1771 1492.9222 1503.4410 1503.4950 1514.4604 1514.6462 1884.4251 1885.3809 2414.1455 3097.7570 3097.9118 3180.2172 3180.2902 3219.5437 3219.5771 6.5605 4.8212 4.7715 2.3090 2.2075 1.3844 1.4050 6.5836 5.8935 10.6467 5.2317 4.0145 9.8302 11.0779 6.9617 11.6103 11.5999 5.0354 5.3305 7.7748 6.7251 1.2830 1.2831 1.5072 1.6395 7.1032 6.1277 1.2357 1.2621 1.0430 1.0430 1.0473 1.0526 12.2047 12.2570 11.9987 1.0307 1.0307 1.1073 1.1073 1.1072 1.1072 0.0020 0.0113 0.0120 0.0278 0.0268 0.0213 0.0218 0.2918 0.2788 0.6995 0.3479 0.2770 2.0003 2.3340 2.0068 4.0603 4.0635 2.2239 2.9001 5.1915 5.0201 1.0692 1.0696 1.3259 1.4652 7.5088 6.5547 1.6168 1.6574 1.3891 1.3892 1.4152 1.4228 25.5349 25.6703 41.2013 5.8273 5.8282 6.5980 6.5983 6.7620 6.7621 2.3757 2.0741 0.6207 0.8878 1.3620 0.1318 0.2176 8.3981 11.4755 0.2935 27.6002 2.7378 7.2566 0.8101 21.7443 19.8208 21.8555 4.1910 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