Gaussian 09 GINC-KIMIK2175 EGARCIAP Opt freq EM64L-G09RevD.01 9-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 11 11 (6D, 7F) 6-31G(d) UB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 94.0483 0 2 AuxInfo=1/0/N:8,1,3,5,4,6,7/CRV:2.3,3.2,4.3,5.1,6.1/rA:11nC3HC2N1C3O1OCHHH/rB:s1;s1;s3;s1;s5;s5;s7;s8;s8;s8;/rC:-.8886,.8211,-.3364;-.6969,1.8696,-.0978;-2.1754,.2061,-.0042;-3.1882,-.2728,.3;.3466,-.0793,-.1424;.3604,-1.2897,-.189;1.4246,.6787,.0922;2.6801,-.0319,.179;2.6397,-.7796,.974;3.4273,.7294,.3988;2.8917,-.5183,-.7766; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21710.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nos 1/14=-1,18=20,19=15,26=3,38=1,40=2/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2203,71=1,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=-2,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 1 2 3 4 5 6 7 8 9 10 11 12 1 12 14 12 16 16 12 1 1 1 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 3 5 5 7 8 8 8 2 3 5 4 6 7 8 9 10 11 1.0922 1.4643 1.5408 1.1609 1.2115 1.3385 1.4452 1.0921 1.0891 1.093 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 2 2 3 1 1 6 5 7 7 7 9 9 10 1 1 1 5 5 5 7 8 8 8 8 8 8 3 5 5 6 7 7 8 9 10 11 10 11 11 120.5217 113.1235 115.4967 126.0241 109.6799 124.2959 115.5748 110.3806 105.3331 109.5432 110.9149 109.813 110.7724 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 A14 A15 1 1 3 3 4 4 6 6 -1 -2 180.0422 estimate D2E/DX2|estimate D2E/DX2 177.4742 D1 D2 D3 D4 D5 D6 D7 D8 D9 2 2 3 3 1 6 5 5 5 1 1 1 1 5 5 7 7 7 5 5 5 5 7 7 8 8 8 6 7 6 7 8 8 9 10 11 170.9883 -8.9017 26.355 -153.5349 -174.8574 5.2503 -58.6228 -178.4074 62.4125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 44 100 0.10000e-02 0.10000e-05 F 11 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 113 RedAO= T EigKep= 1.45D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Berny optimization. local minimum Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00503 0.02500 0.02818 0.04828 0.05234 0.06348 0.10236 0.10549 0.14244 0.16002 0.16053 0.16614 0.19701 0.24747 0.25274 0.26987 0.30853 0.34463 0.34534 0.34622 0.34933 0.40189 0.42211 0.57931 0.97695 1.27916 0.00000000e+00 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 2.04961 2.62975 2.78098 2.21636 2.30224 2.54145 2.72679 2.06575 2.05847 2.06574 2.08626 2.09825 2.09867 2.17565 1.92480 2.18274 2.01241 1.92389 1.84010 1.92404 1.93385 1.90757 1.93379 3.15514 3.14123 -3.14027 0.00150 0.00145 -3.13996 3.14099 -0.00042 -1.05468 3.14062 1.05273 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00004 0.00004 -0.00005 -0.00002 0.00001 0.00001 0.00002 0.00009 0.00005 0.00031 0.00027 0.00011 0.00007 -0.00119 -0.00115 -0.00121 0.00000 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00007 0.00007 -0.00015 -0.00002 -0.00002 0.00004 -0.00008 -0.00003 -0.00007 0.00001 0.00001 0.00005 0.00003 -0.00006 -0.00006 0.00002 0.00001 -0.00004 -0.00005 -0.00007 -0.00008 -0.00036 -0.00031 -0.00031 0.00000 -0.00001 0.00002 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00006 0.00007 -0.00013 -0.00001 -0.00002 0.00004 -0.00006 -0.00006 -0.00003 0.00005 -0.00003 0.00002 0.00004 -0.00005 -0.00004 0.00011 0.00006 0.00027 0.00022 0.00004 0.00000 -0.00155 -0.00146 -0.00152 2.04961 2.62974 2.78100 2.21640 2.30222 2.54145 2.72680 2.06576 2.05847 2.06572 2.08632 2.09832 2.09855 2.17563 1.92478 2.18277 2.01235 1.92383 1.84007 1.92409 1.93382 1.90760 1.93383 3.15509 3.14119 -3.14016 0.00156 0.00172 -3.13974 3.14104 -0.00042 -1.05622 3.13916 1.05121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.001721 0.000690 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.507792e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 3 5 5 7 8 8 8 2 3 5 4 6 7 8 9 10 11 1.0846 1.3916 1.4716 1.1728 1.2183 1.3449 1.443 1.0931 1.0893 1.0931 -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 2 2 3 1 1 6 5 7 7 7 9 9 10 1 1 1 5 5 5 7 8 8 8 8 8 8 3 5 5 6 7 7 8 9 10 11 10 11 11 119.534 120.221 120.245 124.6553 110.283 125.0616 115.3025 110.2308 105.4299 110.2392 110.8015 109.2958 110.798 -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 A14 1 3 4 6 -1 180.776 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 2 2 3 3 1 6 5 5 1 1 1 1 5 5 7 7 5 5 5 5 7 7 8 8 6 7 6 7 8 8 9 10 -179.9244 0.086 0.083 -179.9066 179.9656 -0.024 -60.4285 179.9445 -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 Grimme-D3 -0.0061884635 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:8,1,3,5,4,6,7/CRV:2.3,3.2,4.3,5.1,6.1/rA:11nC3HC2N1C3O1OCHHH/rB:s1;s1;s3;s1;s5;s5;s7;s8;s8;s8;/rC:-.8886,.8211,-.3364;-.6969,1.8696,-.0978;-2.1754,.2061,-.0042;-3.1882,-.2728,.3001;.3466,-.0793,-.1424;.3604,-1.2897,-.189;1.4246,.6787,.0922;2.68,-.0319,.179;2.6397,-.7796,.974;3.4273,.7294,.3988;2.8917,-.5183,-.7766; 0.000000 1.092203 0.000000 1.464347 2.227496 0.000000 2.624855 3.309775 1.160942 0.000000 1.540811 2.211061 2.541828 3.567662 0.000000 2.457101 3.332755 2.949834 3.723667 1.211457 0.000000 2.356826 2.440223 3.632089 4.714469 1.338467 2.255314 0.000000 3.705192 3.885323 4.864682 5.874443 2.355924 2.664316 1.445249 0.000000 4.090004 4.393101 5.011302 5.888582 2.644783 2.609258 2.093042 1.092117 0.000000 4.378998 4.307571 5.641428 6.691687 3.230664 3.718660 2.026682 1.089139 1.796713 0.000000 4.034682 4.363570 5.176541 6.179401 2.659427 2.710757 2.083317 1.092990 1.787887 1.795893 0.000000 9.3088925 1.3900966 1.2432522 -10.26024 -10.25042 -1.12640 -1.03874 -0.93645 -0.80531 -0.73205 -0.59876 -0.54113 -0.52588 -0.50013 -0.47964 -0.44009 -0.42626 -0.39518 -0.38863 -0.37758 -0.35790 -0.32572 -0.30189 -0.28399 -0.00168 0.00709 0.05346 0.10261 0.11626 0.13270 0.15337 0.16748 0.17952 0.22324 0.28639 0.32246 0.37267 0.48358 0.49981 0.52363 0.53314 0.55098 0.55511 0.58446 0.59572 0.63047 0.66260 0.68145 0.71315 0.73232 0.79565 0.81909 0.83115 0.84451 0.84733 0.87402 0.91715 0.93480 0.95591 0.97351 1.01518 1.06043 1.07448 1.15470 1.22176 1.24322 1.30620 1.37991 1.40104 1.48807 1.50007 1.50452 1.54329 1.58225 1.61642 1.64254 1.70606 1.77921 1.80664 1.87746 1.88214 1.91872 1.95846 1.98607 1.98939 1.99691 2.05826 2.08708 2.10147 2.13521 2.28214 2.28300 2.34118 2.40746 2.55057 2.63394 2.66257 2.72059 2.74367 2.80130 2.91255 3.00925 3.07883 3.21449 3.92679 3.95240 4.01916 4.21646 4.24437 4.39246 4.54476 -19.21466 -19.15922 -14.36291 -10.34822 -10.27519 -10.26265 -10.25042 -1.12460 -1.03511 -0.92661 -0.78536 -0.72485 -0.59631 -0.53835 -0.51876 -0.49587 -0.47661 -0.43752 -0.41402 -0.38592 -0.37638 -0.36760 -0.35473 -0.31763 -0.29767 -0.15681 0.00487 0.01224 0.07885 0.10736 0.12015 0.13957 0.15376 0.16798 0.18693 0.22924 0.28720 0.33128 0.37848 0.49644 0.50075 0.53029 0.53977 0.55722 0.56838 0.58512 0.59795 0.63510 0.66924 0.68434 0.71647 0.74820 0.80321 0.82531 0.83571 0.84763 0.84912 0.87647 0.92105 0.94024 0.95942 0.97859 1.02399 1.06669 1.07944 1.16307 1.22603 1.24675 1.32015 1.38379 1.41262 1.49072 1.50336 1.50761 1.54975 1.58498 1.61982 1.64932 1.71472 1.78904 1.81073 1.88706 1.90002 1.92857 1.96757 1.99049 1.99432 2.01251 2.08291 2.10228 2.10724 2.14116 2.28337 2.28430 2.35836 2.41325 2.55595 2.63499 2.66548 2.72902 2.75431 2.80366 2.91445 3.01076 3.08162 3.21721 3.93225 3.96212 4.03096 4.21818 4.24637 4.39323 4.55657 4.4968 3.0858 -0.2766 5.4608 -43.4178 -41.0771 -38.5816 -3.8253 2.3321 -0.3303 -2.3923 -0.0516 2.4439 -3.8253 2.3321 -0.3303 85.4147 7.2990 0.2384 1.0038 6.4346 -4.8075 5.6031 -1.6487 1.0549 -0.8339 -1048.2931 -144.3425 -50.7077 -20.4410 29.5644 -1.1054 0.5028 -0.0660 1.5136 -182.4387 -165.4118 -33.3196 4.4870 1.5403 -1.1886 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:8,1,3,5,4,6,7/CRV:2.3,3.2,4.3,5.1,6.1/rA:11nC3HC2N1C3O1OCHHH/rB:s1;s1;s3;s1;s5;s5;s7;s8;s8;s8;/rC:-.8648,.7856,-.0043;-.7705,1.8657,.0263;-2.1298,.209,-.0663;-3.2024,-.2625,-.1181;.3367,-.0638,.0196;.3249,-1.2816,-.0128;1.4441,.6967,.0823;2.6904,-.03,.112;2.7279,-.6805,.9897;3.4684,.7308,.1609;2.7964,-.636,-.7916; 0.000000 1.084607 0.000000 1.391605 2.144986 0.000000 2.564395 3.234895 1.172849 0.000000 1.471632 2.224605 2.483011 3.547379 0.000000 2.385149 3.332706 2.872323 3.673108 1.218292 0.000000 2.312270 2.504849 3.610108 4.748775 1.344880 2.274947 0.000000 3.649416 3.946988 4.829409 5.901916 2.355767 2.679135 1.442955 0.000000 4.005615 4.432800 5.050075 6.047351 2.653140 2.672177 2.089975 1.093146 0.000000 4.336712 4.390250 5.627069 6.750180 3.234059 3.736561 2.026096 1.089295 1.796464 0.000000 4.005651 4.432862 5.050487 6.048073 2.652472 2.670527 2.090076 1.093142 1.783162 1.796423 0.000000 10.2122552 1.4041137 1.2441318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 113 113 113 113 113 MxSgAt= 11 MxSgA2= 11. 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= 113 RedAO= T EigKep= 1.07D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 113 113 113 113 113 MxSgAt= 11 MxSgA2= 11. 1 0.7635 1 2 3 4 5 6 7 8 9 10 11 C H C N C O O C H H H 13 1 13 14 13 17 17 13 1 1 1 0.16968 -0.01056 -0.03876 0.02755 -0.02160 0.01012 0.00316 -0.00066 0.00078 -0.00001 0.00135 190.74920 -47.18599 -43.57826 8.90013 -24.28279 -6.13423 -1.91711 -0.74300 3.50421 -0.03551 6.03553 68.06406 -16.83714 -15.54981 3.17579 -8.66470 -2.18885 -0.68407 -0.26512 1.25039 -0.01267 2.15363 63.62708 -15.73955 -14.53614 2.96876 -8.09987 -2.04616 -0.63948 -0.24784 1.16888 -0.01185 2.01324 1 2 3 4 5 6 7 8 9 10 11 -0.441268 -0.050519 0.092987 -0.215668 0.023136 -0.147725 -0.019057 0.004213 0.002302 0.002995 0.003136 -0.443063 0.055739 0.013724 -0.237478 0.023570 -0.168465 -0.051865 -0.003466 -0.000934 -0.001524 -0.001522 0.884332 -0.005220 -0.106711 0.453146 -0.046706 0.316190 0.070922 -0.000747 -0.001367 -0.001470 -0.001614 1 2 3 4 5 6 7 8 9 10 11 -0.005569 0.019245 0.050378 -0.005272 -0.016155 0.005914 0.002412 -0.000978 -0.001521 0.000331 -0.001088 0.089913 0.006137 -0.053800 0.246917 0.001417 -0.132669 -0.053823 -0.002257 0.002084 0.000836 -0.000514 -0.032093 0.015286 -0.020402 0.080365 0.010415 -0.012107 -0.014009 0.000702 -0.000874 0.000178 0.000530 0.8525 0.5208 -0.0449 -0.5184 0.8533 0.0558 0.0674 -0.0243 0.9974 -0.4494 -0.4418 0.8912 -60.307 -59.283 119.589 -21.519 -21.153 42.672 -20.116 -19.775 39.891 1 C 13 0.9841 -0.1622 -0.0728 0.0323 -0.2395 0.9704 0.1748 0.9572 0.2304 -0.0541 -0.0088 0.0629 -28.889 -4.689 33.578 -10.308 -1.673 11.982 -9.636 -1.564 11.2 2 H 1 0.2301 0.0612 0.9713 -0.4194 0.9068 0.0422 0.8782 0.417 -0.2343 -0.1207 -0.0105 0.1313 -16.202 -1.412 17.615 -5.781 -0.504 6.285 -5.404 -0.471 5.876 3 C 13 0.8532 0.4124 -0.3192 -0.4209 0.906 0.0455 0.308 0.0956 0.9466 -0.3106 -0.231 0.5416 -11.979 -8.909 20.888 -4.274 -3.179 7.453 -3.996 -2.972 6.968 4 N 14 -0.0545 -0.1549 0.9864 0.7251 0.6731 0.1458 -0.6865 0.7232 0.0756 -0.0484 0.0084 0.04 -6.498 1.13 5.367 -2.318 0.403 1.915 -2.167 0.377 1.79 5 C 13 0.9526 -0.175 0.2487 0.1628 0.9842 0.0692 -0.2569 -0.0254 0.9661 -0.1834 -0.1683 0.3518 13.274 12.181 -25.455 4.737 4.346 -9.083 4.428 4.063 -8.491 6 O 17 0.2734 0.9359 0.2219 0.8656 -0.34 0.3676 -0.4195 -0.0916 0.9031 -0.0545 -0.0429 0.0973 3.942 3.101 -7.044 1.407 1.107 -2.513 1.315 1.035 -2.35 7 O 17 0.0697 0.9808 -0.1819 0.3803 0.1425 0.9138 0.9223 -0.1328 -0.3631 -0.0037 -0.0016 0.0052 -0.492 -0.212 0.704 -0.176 -0.076 0.251 -0.164 -0.071 0.235 8 C 13 -0.3486 0.1925 0.9173 0.3893 0.92 -0.0452 0.8526 -0.3413 0.3956 -0.0023 -0.0015 0.0039 -1.25 -0.819 2.069 -0.446 -0.292 0.738 -0.417 -0.273 0.69 9 H 1 -0.1 -0.5946 0.7978 -0.1673 0.8004 0.5756 0.9808 0.0759 0.1795 -0.0017 -0.0015 0.0032 -0.911 -0.782 1.693 -0.325 -0.279 0.604 -0.304 -0.261 0.565 10 H 1 1.76918925e+00 1.21402869e+00 -1.08810405e-01 1 2 3 4 5 6 7 8 9 10 11 6 1 6 7 6 8 8 6 1 1 1 -0.002807768 -0.032928360 0.034175092 -0.009357715 -0.001230606 -0.008488795 0.049910318 0.028404962 -0.016784313 -0.015521114 -0.007664078 0.002416040 -0.016517573 0.011187876 -0.008068237 -0.005513620 -0.003617503 -0.001653012 0.000191023 0.006219867 -0.002593089 -0.000856409 0.000554721 0.000625402 0.000071365 -0.000237711 -0.000065967 -0.000021810 0.000057506 0.000036852 0.000423304 -0.000746673 0.000400027 0.049910318 0.014421653 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7661 0.7670 0.7680 0.7673 0.7674 0.7670 0.7672 0.7671 0.7671 0.7671 open 1 1 1 -359.983287573124 -359.983290528395 -0.000002955271 -359.983290563137 -0.000000034742 -359.983290565404 -0.000000002267 -359.983290568420 -0.000000003016 -359.983290568565 -0.000000000145 -359.983290568610 -0.000000000044 -359.983290568616 -0.000000000006 -359.983290568623 -0.000000000007 -359.983290569 9 0.7671 3.567361596170e+02 -1.367009458065e+03 3.871157156907e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=46274643. IVT= 307949 IEndB= 307949 NGot= 5502926848 MDV= 5461125978 LenX= 5461125978 LenY= 5461112768 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7671 (Enter /mnt/data/applications/G09/g09/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 C H C N C O O C H H H 13 1 13 14 13 17 17 13 1 1 1 0.08655 -0.01260 -0.04536 0.03624 -0.02733 0.01479 -0.00148 -0.00134 0.00138 0.00000 0.00138 97.30377 -56.30107 -50.99224 11.71055 -30.72786 -8.96451 0.90014 -1.50199 6.18143 0.01005 6.16134 34.72040 -20.08962 -18.19530 4.17862 -10.96446 -3.19876 0.32119 -0.53595 2.20569 0.00359 2.19852 32.45704 -18.78001 -17.00918 3.90622 -10.24971 -2.99024 0.30026 -0.50101 2.06190 0.00335 2.05520 1 2 3 4 5 6 7 8 9 10 11 -0.416611 -0.050331 0.126082 -0.386978 0.022831 -0.240018 -0.048368 0.002159 0.002875 0.003118 0.003111 -0.413149 0.056787 0.013867 -0.319135 0.028994 -0.233040 -0.063676 -0.003184 -0.001219 -0.001495 -0.001291 0.829760 -0.006456 -0.139949 0.706113 -0.051825 0.473058 0.112044 0.001025 -0.001655 -0.001623 -0.001819 1 2 3 4 5 6 7 8 9 10 11 0.000175 0.008928 0.061875 -0.037296 -0.011752 0.001156 -0.002075 -0.000021 -0.001057 0.000453 -0.001033 -0.047013 -0.001431 0.011528 -0.041734 0.002568 -0.026826 -0.006445 0.000034 0.001665 0.000194 -0.001351 -0.031204 0.001915 0.006176 -0.027011 0.001674 -0.018722 -0.004512 -0.000107 -0.000737 0.000022 0.000681 0.9769 0.2094 0.042 -0.2102 0.9775 0.0166 -0.0376 -0.025 0.999 -0.4186 -0.4137 0.8323 -56.172 -55.517 111.688 -20.043 -19.81 39.853 -18.737 -18.518 37.255 1 C 13 0.9959 -0.083 0.0355 -0.0377 -0.0249 0.999 0.0821 0.9962 0.028 -0.0511 -0.0064 0.0576 -27.279 -3.441 30.72 -9.734 -1.228 10.962 -9.099 -1.148 10.247 2 H 1 -0.0374 -0.025 0.999 -0.4057 0.914 0.0077 0.9133 0.405 0.0443 -0.1405 -0.0135 0.1541 -18.858 -1.817 20.676 -6.729 -0.649 7.378 -6.29 -0.606 6.897 3 C 13 0.9123 0.4071 0.0441 -0.4078 0.913 0.0076 -0.0372 -0.0249 0.999 -0.4056 -0.3027 0.7083 -15.645 -11.675 27.319 -5.582 -4.166 9.748 -5.218 -3.894 9.113 4 N 14 -0.0384 -0.0262 0.9989 0.7906 0.6106 0.0464 -0.6111 0.7915 -0.0027 -0.052 0.0139 0.0381 -6.974 1.866 5.108 -2.488 0.666 1.823 -2.326 0.622 1.704 5 C 13 0.9975 -0.0601 0.0359 0.0591 0.9978 0.0287 -0.0375 -0.0265 0.9989 -0.2411 -0.2335 0.4746 17.442 16.897 -34.339 6.224 6.029 -12.253 5.818 5.636 -11.454 6 O 17 0.1429 0.9893 0.0306 0.9889 -0.144 0.0357 -0.0397 -0.0251 0.9989 -0.0641 -0.0483 0.1124 4.639 3.495 -8.134 1.655 1.247 -2.902 1.548 1.166 -2.713 7 O 17 0.0037 0.9997 0.0253 -0.0302 -0.0252 0.9992 0.9995 -0.0045 0.0301 -0.0032 0.001 0.0022 -0.428 0.138 0.29 -0.153 0.049 0.103 -0.143 0.046 0.097 8 C 13 -0.2072 0.3886 0.8978 0.3413 0.8888 -0.3059 0.9168 -0.243 0.3168 -0.0024 -0.0014 0.0037 -1.259 -0.732 1.99 -0.449 -0.261 0.71 -0.42 -0.244 0.664 9 H 1 -0.0375 -0.0341 0.9987 -0.0981 0.9947 0.0302 0.9945 0.0969 0.0407 -0.0016 -0.0015 0.0032 -0.87 -0.821 1.691 -0.311 -0.293 0.603 -0.29 -0.274 0.564 10 H 1 PT2114.100S Tue Jul 9 15:30:06 2024 -10.25789 -10.24920 -1.12330 -1.03755 -0.93684 -0.81963 -0.73516 -0.61024 -0.54595 -0.53351 -0.49973 -0.47889 -0.44082 -0.43036 -0.39720 -0.39181 -0.37727 -0.35661 -0.32557 -0.30228 -0.27610 -0.00651 0.00231 0.08995 0.10312 0.11628 0.12781 0.15486 0.16794 0.20273 0.24377 0.28983 0.34721 0.38836 0.48125 0.50142 0.53122 0.54080 0.55259 0.57459 0.58920 0.60963 0.62615 0.64394 0.67544 0.71200 0.77202 0.78415 0.82684 0.83932 0.84073 0.84868 0.88400 0.92502 0.96174 0.96741 0.97408 1.01811 1.05510 1.08646 1.16897 1.24153 1.27360 1.34238 1.34739 1.39876 1.48852 1.50782 1.52066 1.55407 1.57800 1.60936 1.69330 1.74995 1.76755 1.80819 1.87792 1.90632 1.93707 1.94492 1.98778 2.00120 2.01729 2.08105 2.09599 2.09983 2.15156 2.28697 2.29693 2.38639 2.41532 2.60390 2.62756 2.65863 2.74066 2.78954 2.82827 2.91314 3.02881 3.15608 3.27985 3.91697 4.01983 4.04175 4.24335 4.30433 4.43080 4.58793 -19.21305 -19.15779 -14.36554 -10.34474 -10.26460 -10.26079 -10.24923 -1.12098 -1.03256 -0.92413 -0.79845 -0.73067 -0.60716 -0.54386 -0.52645 -0.49430 -0.47574 -0.43875 -0.41474 -0.38661 -0.37586 -0.36798 -0.35235 -0.31470 -0.29804 -0.15860 0.00407 0.00684 0.10605 0.11815 0.12065 0.13348 0.15493 0.16866 0.20718 0.24523 0.29086 0.35696 0.39439 0.49521 0.50311 0.53591 0.54001 0.55610 0.58047 0.59207 0.61193 0.64786 0.65171 0.67803 0.71373 0.77581 0.80531 0.82998 0.84167 0.84464 0.85123 0.88581 0.92615 0.96906 0.97280 0.97595 1.02688 1.06253 1.09123 1.17485 1.24366 1.29107 1.34988 1.35146 1.41187 1.49122 1.51208 1.52692 1.55918 1.58021 1.61175 1.69948 1.76164 1.78151 1.81163 1.89606 1.90929 1.95176 1.96068 1.98964 2.00605 2.03485 2.09263 2.10297 2.10690 2.15687 2.28839 2.29801 2.40727 2.42206 2.61001 2.63137 2.65999 2.74922 2.80368 2.82978 2.91536 3.02954 3.15830 3.28211 3.92200 4.03000 4.05498 4.24391 4.30956 4.43239 4.59408 1.71625587e+00 1.22227930e+00 9.66788504e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3623 3.1067 0.2457 5.3611 -43.5639 -40.9111 -38.2407 -4.0543 -0.2546 -0.2004 -2.6587 -0.0058 2.6645 -4.0543 -0.2546 -0.2004 85.4839 7.5026 -0.7159 0.3045 6.3866 2.6800 4.3112 -1.8512 -0.0779 0.1733 -1053.9124 -141.2858 -41.2148 -21.7188 -21.2790 -3.9112 -1.3516 -16.9914 -1.6373 -181.1980 -162.2258 -31.1624 -1.1172 -5.7174 -1.8644 0 -359.9832906 0.767119 0. 0.750168 6.933E-9 1.559E-5 -1.976657,-0.0043443,1.9810013,-3.0142599,-0.1893247,-0.1490279 C01 [X(C4H4N1O2)] 1.7162559 1.2222793 0.0966789 0.000004998 0.000021780 -0.000004406 -0.000006650 0.000000705 0.000003948 0.000050120 0.000008615 0.000001706 -0.000043295 -0.000022517 -0.000005935 0.000010398 -0.000029466 0.000004148 -0.000005788 0.000006530 -0.000009915 -0.000016640 0.000019594 0.000007568 0.000011363 -0.000016270 -0.000007962 -0.000002175 0.000002920 0.000003667 -0.000002415 0.000003833 0.000003334 0.000000083 0.000004275 0.000003846 94.0483 AuxInfo=1/0/N:8,1,3,5,4,6,7/CRV:2.3,3.2,4.3,5.1,6.1/rA:11nC3HC2N1C3O1OCHHH/rB:s1;s1;s3;s1;s5;s5;s7;s8;s8;s8;/rC:-.8648,.7856,-.0043;-.7705,1.8657,.0263;-2.1298,.209,-.0663;-3.2024,-.2625,-.1181;.3367,-.0638,.0196;.3249,-1.2816,-.0128;1.4441,.6967,.0823;2.6904,-.03,.112;2.7279,-.6805,.9897;3.4684,.7308,.1609;2.7964,-.636,-.7916; Gaussian 09 GINC-KIMIK2175 EGARCIAP Opt freq EM64L-G09RevD.01 UB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d)Freq 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:8,1,3,5,4,6,7/CRV:2.3,3.2,4.3,5.1,6.1/rA:11nC3HC2N1C3O1OCHHH/rB:s1;s1;s3;s1;s5;s5;s7;s8;s8;s8;/rC:-.8648,.7856,-.0043;-.7705,1.8657,.0263;-2.1298,.209,-.0663;-3.2024,-.2625,-.1181;.3367,-.0638,.0196;.3249,-1.2816,-.0128;1.4441,.6967,.0823;2.6904,-.03,.112;2.7279,-.6805,.9897;3.4684,.7308,.1609;2.7964,-.636,-.7916; Opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 1 12 14 12 16 16 12 1 1 1 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 0 2 0 0 0 0 1 1 1 -3.6000000 -1.0000000 -3.6000000 -4.5500000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-21711.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 3 5 5 7 8 8 8 2 3 5 4 6 7 8 9 10 11 1.0846 1.3916 1.4716 1.1728 1.2183 1.3449 1.443 1.0931 1.0893 1.0931 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 2 2 3 1 1 6 5 7 7 7 9 9 10 1 1 1 5 5 5 7 8 8 8 8 8 8 3 5 5 6 7 7 8 9 10 11 10 11 11 119.534 120.221 120.245 124.6553 110.283 125.0616 115.3025 110.2308 105.4299 110.2392 110.8015 109.2958 110.798 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 A14 A15 1 1 3 3 4 4 6 6 -1 -2 180.776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9793 D1 D2 D3 D4 D5 D6 D7 D8 D9 2 2 3 3 1 6 5 5 5 1 1 1 1 5 5 7 7 7 5 5 5 5 7 7 8 8 8 6 7 6 7 8 8 9 10 11 -179.9244 0.086 0.083 -179.9066 179.9656 -0.024 -60.4285 179.9445 60.3172 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 Berny optimization. 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. 0.00271 0.00500 0.02121 0.02771 0.06128 0.06433 0.08101 0.08538 0.08748 0.11150 0.13090 0.14229 0.18896 0.19058 0.19704 0.23891 0.24470 0.34397 0.34462 0.35003 0.35596 0.36940 0.37175 0.41287 0.47894 0.83862 1.12779 Angle between quadratic step and forces= 78.25 degrees. 1 2 0.00074178 0.00000034 0.00000032 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 2.04961 2.62975 2.78098 2.21636 2.30224 2.54145 2.72679 2.06575 2.05847 2.06574 2.08626 2.09825 2.09867 2.17565 1.92480 2.18274 2.01241 1.92389 1.84010 1.92404 1.93385 1.90757 1.93379 3.15514 3.14123 -3.14027 0.00150 0.00145 -3.13996 3.14099 -0.00042 -1.05468 3.14062 1.05273 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00001 0.00006 0.00001 0.00000 -0.00003 0.00004 0.00014 -0.00018 -0.00004 0.00000 0.00005 -0.00006 -0.00008 -0.00003 0.00004 -0.00003 0.00004 0.00005 -0.00004 -0.00002 0.00019 0.00014 0.00033 0.00028 -0.00004 -0.00009 -0.00162 -0.00152 -0.00159 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00001 0.00006 0.00001 0.00000 -0.00003 0.00004 0.00014 -0.00018 -0.00004 0.00000 0.00005 -0.00006 -0.00008 -0.00003 0.00004 -0.00003 0.00004 0.00005 -0.00004 -0.00002 0.00019 0.00014 0.00033 0.00028 -0.00004 -0.00009 -0.00162 -0.00152 -0.00159 2.04961 2.62975 2.78102 2.21641 2.30223 2.54144 2.72685 2.06576 2.05847 2.06571 2.08630 2.09839 2.09850 2.17561 1.92480 2.18278 2.01235 1.92381 1.84007 1.92408 1.93382 1.90761 1.93384 3.15510 3.14121 -3.14008 0.00164 0.00178 -3.13969 3.14096 -0.00051 -1.05629 3.13910 1.05114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.001933 0.000742 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.834840e-08 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 11 11 11 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0060996942 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion PMMA 3.900000 2.222000 0.000000 1.084607 0.000000 1.391605 2.144986 0.000000 2.564395 3.234895 1.172849 0.000000 1.471632 2.224605 2.483011 3.547379 0.000000 2.385149 3.332706 2.872323 3.673108 1.218292 0.000000 2.312270 2.504849 3.610108 4.748775 1.344880 2.274947 0.000000 3.649416 3.946988 4.829409 5.901916 2.355767 2.679135 1.442955 0.000000 4.005615 4.432800 5.050075 6.047351 2.653140 2.672177 2.089975 1.093146 0.000000 4.336712 4.390250 5.627069 6.750180 3.234059 3.736561 2.026096 1.089295 1.796464 0.000000 4.005651 4.432862 5.050487 6.048073 2.652472 2.670527 2.090076 1.093142 1.783162 1.796423 0.000000 10.2122552 1.4041137 1.2441318 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= 113 RedAO= T EigKep= 1.07D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 113 113 113 113 113 MxSgAt= 11 MxSgA2= 11. 1 open 1 1 1 -359.983290568621 -359.983290569 1 0.7671 3.567361570240e+02 -1.367009460027e+03 3.871157202453e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=46274643. IVT= 307949 IEndB= 307949 NGot= 5502926848 MDV= 5461125978 LenX= 5461125978 LenY= 5461112768 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7671 Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 3.9000, EpsInf= 2.2220) 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= 5502926508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=46005726. 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.24D-14 2.78D-09 XBig12= 1.62D+02 7.50D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.24D-14 2.78D-09 XBig12= 6.48D+01 2.69D+00. 33 vectors produced by pass 2 Test12= 1.24D-14 2.78D-09 XBig12= 2.43D+00 4.61D-01. 33 vectors produced by pass 3 Test12= 1.24D-14 2.78D-09 XBig12= 1.36D-02 2.32D-02. 33 vectors produced by pass 4 Test12= 1.24D-14 2.78D-09 XBig12= 1.10D-04 2.21D-03. 33 vectors produced by pass 5 Test12= 1.24D-14 2.78D-09 XBig12= 5.98D-07 1.09D-04. 25 vectors produced by pass 6 Test12= 1.24D-14 2.78D-09 XBig12= 1.77D-09 5.56D-06. 8 vectors produced by pass 7 Test12= 1.24D-14 2.78D-09 XBig12= 5.34D-12 3.18D-07. 2 vectors produced by pass 8 Test12= 1.24D-14 2.78D-09 XBig12= 1.81D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 233 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.792 7.781 51.208 2.540 0.818 31.069 112.155 18.597 76.900 3.237 1.684 38.939 1 2 3 4 5 6 7 8 9 10 11 C H C N C O O C H H H 13 1 13 14 13 17 17 13 1 1 1 0.08655 -0.01260 -0.04536 0.03624 -0.02733 0.01479 -0.00148 -0.00134 0.00138 0.00000 0.00138 97.30378 -56.30108 -50.99229 11.71057 -30.72785 -8.96451 0.90014 -1.50199 6.18141 0.01005 6.16136 34.72041 -20.08962 -18.19532 4.17862 -10.96446 -3.19876 0.32119 -0.53595 2.20568 0.00359 2.19853 32.45705 -18.78002 -17.00920 3.90622 -10.24971 -2.99024 0.30025 -0.50101 2.06190 0.00335 2.05521 1 2 3 4 5 6 7 8 9 10 11 -0.416611 -0.050331 0.126082 -0.386978 0.022831 -0.240018 -0.048368 0.002159 0.002875 0.003118 0.003111 -0.413149 0.056787 0.013867 -0.319135 0.028994 -0.233040 -0.063676 -0.003184 -0.001219 -0.001495 -0.001291 0.829760 -0.006456 -0.139949 0.706113 -0.051825 0.473058 0.112044 0.001025 -0.001655 -0.001623 -0.001819 1 2 3 4 5 6 7 8 9 10 11 0.000175 0.008928 0.061875 -0.037296 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1.40411 1.24413 199542.2 104.74 194.23 201.43 268.08 412.05 560.50 620.44 684.07 828.75 1055.51 1087.81 1350.58 1431.79 1599.84 1701.81 1733.70 1773.74 2028.07 2144.07 2166.88 2177.73 2508.54 3146.55 4426.83 4538.98 4596.82 4655.20 0.076002 0.083362 0.084306 0.043502 -359.907289 -359.899929 -359.898984 -359.939788 52.310 24.158 85.878 0.000 0.000 1.377 0.889 2.981 39.659 0.889 2.981 27.291 50.533 18.197 17.552 1 0.599 1.967 4.076 2 0.613 1.918 2.874 3 0.615 1.913 2.804 4 0.632 1.859 2.264 5 0.684 1.699 1.495 6 0.757 1.492 1.002 7 0.792 1.402 0.855 8 0.832 1.305 0.722 9 0.932 1.083 0.493 0.977904e-20 -20.009704 -46.074046 0.888257e+15 14.948539 34.420283 0.623789e-33 -33.204963 -76.457252 1 0.283204e+01 0.452099 1.040997 2 0.150822e+01 0.178465 0.410931 3 0.145241e+01 0.162089 0.373224 4 0.107555e+01 0.031630 0.072832 5 0.669049e+00 -0.174542 -0.401897 6 0.460994e+00 -0.336305 -0.774371 7 0.403662e+00 -0.393982 -0.907177 8 0.353132e+00 -0.452063 -1.040914 9 0.265603e+00 -0.575768 -1.325754 0.566605e+02 1.753280 4.037076 1 0.337584e+01 0.528382 1.216644 2 0.208894e+01 0.319926 0.736657 3 0.203606e+01 0.308792 0.711019 4 0.168609e+01 0.226880 0.522412 5 0.133524e+01 0.125560 0.289112 6 0.118008e+01 0.071913 0.165586 7 0.114261e+01 0.057897 0.133312 8 0.111213e+01 0.046155 0.106276 9 0.106617e+01 0.027825 0.064070 0.200000e+01 0.301030 0.693147 0.381465e+08 7.581455 17.456946 0.205482e+06 5.312774 12.233113 Opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3623 3.1067 0.2457 5.3611 -43.5639 -40.9111 -38.2407 -4.0543 -0.2546 -0.2004 -2.6587 -0.0058 2.6645 -4.0543 -0.2546 -0.2004 85.4839 7.5026 -0.7159 0.3045 6.3866 2.6800 4.3112 -1.8512 -0.0779 0.1733 -1053.9125 -141.2858 -41.2148 -21.7188 -21.2790 -3.9112 -1.3516 -16.9914 -1.6373 -181.1980 -162.2258 -31.1624 -1.1172 -5.7174 -1.8644 0 -359.9832906 0.767119 0. 0.750168 4.713E-9 1.559E-5 0.0760016 0.0833619 C01 [X(C4H4N1O2)] 1.7162566 1.22228 0.0966789 -0.0297653 0.132057 0.0040695 0.2264346 0.2247569 0.0153574 0.0064579 0.0121934 -0.0538027 0.0495494 -0.0021298 -0.0039623 0.0187545 0.0778334 -0.0011702 -0.003725 -0.0019516 0.1558512 -0.2531113 -0.1190163 -0.0217551 -0.1411093 -0.0116938 -0.011931 -0.0221837 -0.0114832 0.2546764 -0.079776 0.1251206 0.013277 0.1014583 -0.2379961 0.0066478 0.0127047 0.0076167 -0.3530152 2.1534874 0.1741314 0.0727365 0.3106585 1.2421778 0.0351159 0.0762212 0.0291572 0.3911352 -0.8120905 0.0808899 -0.0140696 -0.0987037 -0.9929785 -0.0203762 -0.0190802 -0.0125381 -0.3908893 -1.8490107 -0.2318495 -0.0654867 -0.2568154 -0.6909864 -0.0197635 -0.0659542 -0.0188246 -0.3203235 0.9581561 -0.0703018 0.0229252 -0.2320603 0.346345 -0.0085703 0.0187446 -0.0030225 0.3305166 -0.0372576 -0.0221832 0.0366283 0.0783788 0.0269727 0.078245 -0.0146607 0.0761642 -0.049353 -0.0650677 -0.0519651 -0.0074244 -0.0897866 -0.0192177 -0.0062652 -0.0081345 -0.0047689 0.0927065 -0.0351138 -0.0147531 -0.0369384 0.0827906 0.0347869 -0.0672897 0.0196099 -0.0725426 -0.0575022 92.7923795|7.7809035|51.2081911|2.54016|0.8178279|31.068761 0.000004974 0.000021792 -0.000004396 -0.000006652 0.000000711 0.000003938 0.000050145 0.000008629 0.000001713 -0.000043336 -0.000022533 -0.000005938 0.000010578 -0.000029424 0.000004147 -0.000005819 0.000006505 -0.000009914 -0.000016693 0.000019549 0.000007566 0.000011274 -0.000016231 -0.000007964 -0.000002159 0.000002913 0.000003666 -0.000002407 0.000003824 0.000003333 0.000000095 0.000004265 0.000003848 94.0483 AuxInfo=1/0/N:8,1,3,5,4,6,7/CRV:2.3,3.2,4.3,5.1,6.1/rA:11nC3HC2N1C3O1OCHHH/rB:s1;s1;s3;s1;s5;s5;s7;s8;s8;s8;/rC:-.8648,.7856,-.0043;-.7705,1.8657,.0263;-2.1298,.209,-.0663;-3.2024,-.2625,-.1181;.3367,-.0638,.0196;.3249,-1.2816,-.0128;1.4441,.6967,.0823;2.6904,-.03,.112;2.7279,-.6805,.9897;3.4684,.7308,.1609;2.7964,-.636,-.7916;