Gaussian 09 GINC-KIMIK2095 EGARCIAP Opt freq EM64L-G09RevD.01 14-May-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=methylbutanoate,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-30162.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 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=132,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 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) 0.00270 0.00492 0.02497 0.02815 0.05006 0.05347 0.06351 0.10237 0.10556 0.14232 0.16004 0.16049 0.16602 0.19744 0.24767 0.25228 0.26948 0.30707 0.34462 0.34537 0.34629 0.34933 0.40034 0.42126 0.57927 0.97442 1.28508 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 2.04951 2.63013 2.78114 2.21620 2.30313 2.53963 2.72762 2.06563 2.05829 2.06561 2.08662 2.09965 2.09691 2.17440 1.92554 2.18325 2.01353 1.92348 1.83997 1.92369 1.93375 1.90859 1.93370 3.15338 3.14121 -3.14020 0.00167 0.00164 -3.13968 3.14068 -0.00064 -1.05548 3.14023 1.05271 0.00000 0.00000 0.00001 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00004 -0.00004 -0.00002 0.00001 0.00005 0.00002 0.00004 0.00000 0.00027 0.00023 0.00009 0.00005 -0.00101 -0.00098 -0.00103 0.00000 0.00003 0.00003 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00006 0.00008 -0.00014 -0.00002 -0.00002 0.00003 -0.00007 -0.00003 -0.00005 0.00001 0.00001 0.00004 0.00002 -0.00029 -0.00005 -0.00005 -0.00006 -0.00006 -0.00007 -0.00006 -0.00007 -0.00039 -0.00035 -0.00035 0.00000 0.00000 0.00003 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00004 0.00008 -0.00012 -0.00002 -0.00002 0.00003 -0.00005 -0.00006 -0.00002 0.00005 -0.00003 0.00002 0.00004 -0.00024 -0.00004 -0.00001 -0.00006 0.00021 0.00016 0.00003 -0.00002 -0.00140 -0.00132 -0.00138 2.04951 2.63013 2.78117 2.21623 2.30311 2.53963 2.72764 2.06564 2.05829 2.06560 2.08667 2.09973 2.09679 2.17438 1.92552 2.18328 2.01348 1.92342 1.83994 1.92374 1.93372 1.90861 1.93374 3.15315 3.14117 -3.14021 0.00161 0.00185 -3.13952 3.14071 -0.00066 -1.05688 3.13891 1.05133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000012 0.001628 0.000655 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.439935e-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 1.3918 1.4717 1.1728 1.2188 1.3439 1.4434 1.0931 1.0892 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 119.5546 120.3012 120.1442 124.5837 110.3255 125.0908 115.3669 110.2073 105.4223 110.2193 110.7956 109.3541 110.793 -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 -1 180.6755 -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 -179.92 0.0957 0.0938 -179.8905 179.9475 -0.0367 -60.4746 179.9222 -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 MethylButanoate 5.560700 1.925989 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 -10.26099 -10.24914 -1.12602 -1.03863 -0.93704 -0.80500 -0.73122 -0.59815 -0.54076 -0.52552 -0.49943 -0.47953 -0.43942 -0.42575 -0.39615 -0.38901 -0.37696 -0.35849 -0.32528 -0.30204 -0.28391 -0.00175 0.00673 0.05335 0.10357 0.11750 0.13393 0.15490 0.16874 0.17974 0.22361 0.28667 0.32239 0.37271 0.48400 0.50081 0.52465 0.53337 0.55110 0.55530 0.58478 0.59592 0.62982 0.66201 0.68108 0.71374 0.73214 0.79483 0.81916 0.83155 0.84555 0.84771 0.87445 0.91778 0.93495 0.95645 0.97392 1.01556 1.06058 1.07428 1.15512 1.22201 1.24353 1.30638 1.38014 1.40113 1.48789 1.49971 1.50463 1.54278 1.58234 1.61657 1.64263 1.70625 1.77894 1.80663 1.87735 1.88202 1.91847 1.95834 1.98596 1.99005 1.99689 2.05856 2.08738 2.10239 2.13564 2.28307 2.28399 2.34147 2.40777 2.55083 2.63399 2.66264 2.71989 2.74308 2.80121 2.91237 3.00917 3.07884 3.21422 3.92692 3.95238 4.01860 4.21684 4.24516 4.39240 4.54474 -19.21414 -19.15930 -14.36342 -10.34819 -10.27487 -10.26339 -10.24914 -1.12420 -1.03503 -0.92729 -0.78491 -0.72411 -0.59566 -0.53797 -0.51842 -0.49509 -0.47646 -0.43685 -0.41346 -0.38700 -0.37583 -0.36814 -0.35533 -0.31722 -0.29785 -0.15661 0.00452 0.01206 0.07903 0.10845 0.12120 0.14075 0.15532 0.16924 0.18709 0.22962 0.28748 0.33128 0.37849 0.49685 0.50174 0.53074 0.54029 0.55714 0.56903 0.58555 0.59818 0.63426 0.66882 0.68398 0.71709 0.74794 0.80247 0.82528 0.83628 0.84861 0.84931 0.87694 0.92190 0.94021 0.96003 0.97893 1.02435 1.06682 1.07921 1.16356 1.22625 1.24714 1.32035 1.38405 1.41266 1.49052 1.50305 1.50764 1.54923 1.58506 1.61995 1.64943 1.71489 1.78875 1.81069 1.88705 1.89988 1.92819 1.96734 1.99088 1.99465 2.01250 2.08343 2.10258 2.10804 2.14152 2.28435 2.28524 2.35869 2.41357 2.55622 2.63506 2.66557 2.72826 2.75376 2.80356 2.91426 3.01068 3.08164 3.21695 3.93249 3.96195 4.03042 4.21858 4.24714 4.39316 4.55659 4.5750 3.1601 -0.2865 5.5677 -43.5485 -41.0690 -38.5731 -3.8749 2.3687 -0.3350 -2.4850 -0.0054 2.4905 -3.8749 2.3687 -0.3350 86.6696 7.5302 0.2161 1.0175 6.6760 -4.8906 5.6533 -1.6116 1.0512 -0.8351 -1050.4728 -144.2389 -50.6829 -20.8541 29.9866 -1.2067 0.4802 -0.0085 1.5044 -182.4575 -165.4709 -33.3082 4.5409 1.5730 -1.2211 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:-.8647,.7875,-.0045;-.7715,1.8676,.0261;-2.1291,.209,-.0663;-3.2002,-.2658,-.1178;.3365,-.0625,.0193;.3227,-1.2807,-.0132;1.444,.6962,.0821;2.6906,-.0308,.1121;2.7278,-.6804,.9905;3.4685,.7301,.1607;2.7964,-.6368,-.7914; 0.000000 1.084553 0.000000 1.391807 2.145344 0.000000 2.564523 3.235851 1.172760 0.000000 1.471716 2.225504 2.482004 3.545217 0.000000 2.384858 3.333274 2.869426 3.667695 1.218764 0.000000 2.312158 2.506741 3.609239 4.747027 1.343912 2.274790 0.000000 3.650155 3.949345 4.829011 5.900026 2.356174 2.680553 1.443395 0.000000 4.006369 4.434781 5.049530 6.045006 2.653934 2.674414 2.090021 1.093085 0.000000 4.336753 4.391980 5.626408 6.748432 3.233831 3.737641 2.026304 1.089199 1.796271 0.000000 4.006457 4.435100 5.049976 6.045759 2.652981 2.672031 2.090163 1.093075 1.783701 1.796235 0.000000 10.2090985 1.4050657 1.2448385 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 0.7633 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 0.16993 -0.01059 -0.03867 0.02748 -0.02157 0.01003 0.00327 -0.00067 0.00080 -0.00001 0.00137 191.03905 -47.34022 -43.47306 8.87999 -24.25352 -6.08209 -1.98051 -0.75770 3.57609 -0.03723 6.13480 68.16748 -16.89217 -15.51227 3.16860 -8.65426 -2.17024 -0.70670 -0.27036 1.27604 -0.01329 2.18905 63.72377 -15.79100 -14.50105 2.96204 -8.09010 -2.02877 -0.66063 -0.25274 1.19285 -0.01242 2.04635 1 2 3 4 5 6 7 8 9 10 11 -0.441905 -0.050530 0.092909 -0.214522 0.023057 -0.146601 -0.019952 0.004210 0.002294 0.003009 0.003131 -0.443753 0.055809 0.013745 -0.236259 0.023261 -0.166866 -0.052898 -0.003489 -0.000925 -0.001533 -0.001520 0.885659 -0.005279 -0.106654 0.450781 -0.046318 0.313467 0.072850 -0.000720 -0.001370 -0.001476 -0.001610 1 2 3 4 5 6 7 8 9 10 11 -0.005556 0.019291 0.050260 -0.005219 -0.016143 0.005844 0.002449 -0.001000 -0.001535 0.000331 -0.001101 0.090125 0.006139 -0.053377 0.245484 0.001228 -0.131314 -0.054507 -0.002287 0.002084 0.000839 -0.000516 -0.031737 0.015291 -0.020206 0.079884 0.010415 -0.011969 -0.014136 0.000702 -0.000886 0.000179 0.000541 0.8517 0.522 -0.0451 -0.5196 0.8526 0.0556 0.0675 -0.024 0.9974 -0.4501 -0.4424 0.8925 -60.396 -59.371 119.767 -21.551 -21.185 42.736 -20.146 -19.804 39.95 1 C 13 0.984 -0.1625 -0.0727 0.0322 -0.2391 0.9704 0.1751 0.9573 0.2301 -0.0542 -0.0088 0.063 -28.902 -4.718 33.62 -10.313 -1.684 11.997 -9.641 -1.574 11.215 2 H 1 0.2288 0.0606 0.9716 -0.4193 0.9069 0.0421 0.8786 0.417 -0.2329 -0.1205 -0.0104 0.1309 -16.168 -1.4 17.567 -5.769 -0.499 6.268 -5.393 -0.467 5.86 3 C 13 0.8532 0.4125 -0.3191 -0.4209 0.9059 0.0455 0.3079 0.0955 0.9466 -0.3089 -0.2298 0.5387 -11.912 -8.864 20.776 -4.25 -3.163 7.413 -3.973 -2.957 6.93 4 N 14 -0.0525 -0.156 0.9864 0.723 0.6754 0.1453 -0.6889 0.7207 0.0773 -0.048 0.0082 0.0398 -6.445 1.103 5.342 -2.3 0.394 1.906 -2.15 0.368 1.782 5 C 13 0.9531 -0.1727 0.2485 0.1606 0.9846 0.0685 -0.2565 -0.0253 0.9662 -0.1819 -0.1667 0.3486 13.162 12.066 -25.227 4.696 4.305 -9.002 4.39 4.025 -8.415 6 O 17 0.2695 0.938 0.2178 0.8687 -0.3345 0.3653 -0.4156 -0.0907 0.905 -0.0555 -0.0438 0.0993 4.014 3.171 -7.185 1.432 1.131 -2.564 1.339 1.058 -2.397 7 O 17 0.0736 0.9818 -0.1753 0.3841 0.1343 0.9135 0.9203 -0.1345 -0.3672 -0.0037 -0.0016 0.0053 -0.495 -0.212 0.707 -0.177 -0.076 0.252 -0.165 -0.071 0.236 8 C 13 -0.3467 0.1969 0.9171 0.3939 0.9179 -0.0482 0.8513 -0.3446 0.3958 -0.0023 -0.0015 0.0039 -1.253 -0.82 2.073 -0.447 -0.293 0.74 -0.418 -0.274 0.691 9 H 1 -0.0993 -0.5989 0.7947 -0.1675 0.7973 0.5799 0.9809 0.0755 0.1794 -0.0017 -0.0015 0.0032 -0.915 -0.785 1.701 -0.327 -0.28 0.607 -0.305 -0.262 0.567 10 H 1 1.79994401e+00 1.24327109e+00 -1.12710490e-01 1 2 3 4 5 6 7 8 9 10 11 6 1 6 7 6 8 8 6 1 1 1 -0.002633436 -0.032790020 0.034179209 -0.009412384 -0.001242960 -0.008523346 0.049713560 0.028338436 -0.016699082 -0.015390346 -0.007678007 0.002359807 -0.016075525 0.012066151 -0.007950191 -0.005630159 -0.004192796 -0.001673901 -0.000422323 0.005879286 -0.002722931 -0.000598304 0.000469424 0.000636837 0.000077689 -0.000172958 -0.000027362 -0.000045710 0.000001189 0.000030711 0.000416937 -0.000677744 0.000390249 0.049713560 0.014387642 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7659 0.7669 0.7679 0.7672 0.7672 0.7669 0.7671 0.7670 0.7670 0.7670 open 1 1 1 -359.984199846769 -359.984202771966 -0.000002925197 -359.984202805408 -0.000000033442 -359.984202807708 -0.000000002300 -359.984202810516 -0.000000002809 -359.984202810635 -0.000000000119 -359.984202810669 -0.000000000034 -359.984202810677 -0.000000000008 -359.984202810683 -0.000000000006 -359.984202811 9 0.7670 3.567347330149e+02 -1.367051255133e+03 3.871364003907e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=46270325. IVT= 306141 IEndB= 306141 NGot= 2952790016 MDV= 2910990954 LenX= 2910990954 LenY= 2910977744 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. 0.7670 (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 0.08667 -0.01262 -0.04529 0.03614 -0.02728 0.01470 -0.00136 -0.00135 0.00140 0.00000 0.00139 97.43411 -56.39125 -50.91237 11.67834 -30.66560 -8.91056 0.82294 -1.51347 6.25777 0.00855 6.22788 34.76691 -20.12180 -18.16680 4.16712 -10.94225 -3.17951 0.29364 -0.54004 2.23293 0.00305 2.22226 32.50052 -18.81010 -16.98254 3.89548 -10.22894 -2.97224 0.27450 -0.50484 2.08737 0.00285 2.07740 1 2 3 4 5 6 7 8 9 10 11 -0.417495 -0.050409 0.125430 -0.384586 0.022696 -0.238430 -0.049329 0.002143 0.002865 0.003133 0.003103 -0.414129 0.056918 0.014170 -0.317767 0.028626 -0.231318 -0.064656 -0.003203 -0.001212 -0.001504 -0.001285 0.831624 -0.006509 -0.139600 0.702353 -0.051322 0.469748 0.113985 0.001060 -0.001653 -0.001629 -0.001818 1 2 3 4 5 6 7 8 9 10 11 0.000176 0.008870 0.061876 -0.037252 -0.011722 0.001131 -0.002066 -0.000046 -0.001073 0.000450 -0.001051 -0.046918 -0.001428 0.011436 -0.041290 0.002540 -0.026629 -0.006622 0.000030 0.001665 0.000195 -0.001351 -0.031188 0.001911 0.006150 -0.026784 0.001660 -0.018605 -0.004559 -0.000108 -0.000750 0.000022 0.000692 0.9763 0.2125 0.0419 -0.2134 0.9768 0.0164 -0.0375 -0.025 0.999 -0.4195 -0.4147 0.8342 -56.289 -55.648 111.937 -20.085 -19.856 39.942 -18.776 -18.562 37.338 1 C 13 0.996 -0.0823 0.0353 -0.0375 -0.0249 0.999 0.0814 0.9963 0.0278 -0.0512 -0.0065 0.0577 -27.314 -3.47 30.784 -9.746 -1.238 10.984 -9.111 -1.157 10.268 2 H 1 -0.0372 -0.0249 0.999 -0.4076 0.9131 0.0076 0.9124 0.4069 0.0441 -0.1402 -0.0134 0.1536 -18.811 -1.798 20.609 -6.712 -0.642 7.354 -6.275 -0.6 6.874 3 C 13 0.9109 0.4102 0.044 -0.4109 0.9116 0.0074 -0.037 -0.0248 0.999 -0.4034 -0.3012 0.7045 -15.556 -11.616 27.173 -5.551 -4.145 9.696 -5.189 -3.875 9.064 4 N 14 -0.0384 -0.0263 0.9989 0.7879 0.614 0.0464 -0.6146 0.7888 -0.0028 -0.0515 0.0137 0.0378 -6.906 1.84 5.066 -2.464 0.657 1.808 -2.304 0.614 1.69 5 C 13 0.9978 -0.0564 0.036 0.0554 0.9981 0.0286 -0.0375 -0.0265 0.9989 -0.2395 -0.2318 0.4712 17.327 16.772 -34.099 6.183 5.985 -12.167 5.78 5.595 -11.374 6 O 17 0.1424 0.9893 0.0305 0.989 -0.1435 0.0361 -0.0401 -0.025 0.9989 -0.0651 -0.0493 0.1144 4.71 3.565 -8.275 1.681 1.272 -2.953 1.571 1.189 -2.76 7 O 17 0.0084 0.9996 0.0253 -0.029 -0.025 0.9993 0.9995 -0.0092 0.0288 -0.0032 0.0011 0.0021 -0.43 0.143 0.288 -0.154 0.051 0.103 -0.144 0.048 0.096 8 C 13 -0.2047 0.3936 0.8962 0.3463 0.8855 -0.3098 0.9155 -0.2469 0.3175 -0.0024 -0.0014 0.0037 -1.261 -0.731 1.991 -0.45 -0.261 0.711 -0.421 -0.244 0.664 9 H 1 -0.0374 -0.0362 0.9986 -0.097 0.9948 0.0324 0.9946 0.0957 0.0407 -0.0016 -0.0015 0.0032 -0.874 -0.825 1.699 -0.312 -0.295 0.606 -0.291 -0.275 0.567 10 H 1 PT1203S 2024-05-14T12:21:04.000 -10.25848 -10.24812 -1.12308 -1.03731 -0.93727 -0.81937 -0.73459 -0.60964 -0.54555 -0.53313 -0.49922 -0.47887 -0.44015 -0.42994 -0.39817 -0.39196 -0.37659 -0.35709 -0.32525 -0.30238 -0.27601 -0.00650 0.00208 0.08976 0.10410 0.11744 0.12905 0.15637 0.16909 0.20264 0.24410 0.29034 0.34727 0.38865 0.48170 0.50226 0.53223 0.54096 0.55261 0.57455 0.58938 0.60927 0.62674 0.64274 0.67523 0.71264 0.77134 0.78323 0.82760 0.84010 0.84192 0.84811 0.88445 0.92596 0.96177 0.96710 0.97441 1.01809 1.05532 1.08684 1.16947 1.24196 1.27370 1.34252 1.34780 1.39876 1.48861 1.50762 1.52071 1.55344 1.57845 1.60950 1.69298 1.74962 1.76747 1.80850 1.87767 1.90654 1.93710 1.94483 1.98778 2.00142 2.01722 2.08154 2.09604 2.10062 2.15197 2.28716 2.29767 2.38621 2.41579 2.60406 2.62770 2.65941 2.73997 2.78897 2.82814 2.91259 3.02918 3.15574 3.27968 3.91691 4.01894 4.04237 4.24401 4.30483 4.42972 4.58756 -19.21272 -19.15774 -14.36588 -10.34472 -10.26428 -10.26137 -10.24815 -1.12075 -1.03234 -0.92466 -0.79810 -0.73012 -0.60654 -0.54345 -0.52604 -0.49371 -0.47569 -0.43809 -0.41426 -0.38762 -0.37521 -0.36837 -0.35285 -0.31438 -0.29817 -0.15843 0.00380 0.00677 0.10707 0.11918 0.12054 0.13487 0.15644 0.16980 0.20707 0.24558 0.29137 0.35710 0.39465 0.49563 0.50394 0.53677 0.54016 0.55613 0.58048 0.59256 0.61156 0.64664 0.65229 0.67782 0.71437 0.77509 0.80427 0.83067 0.84286 0.84568 0.85047 0.88630 0.92710 0.96911 0.97256 0.97618 1.02685 1.06269 1.09164 1.17539 1.24408 1.29122 1.35029 1.35168 1.41182 1.49133 1.51186 1.52692 1.55855 1.58066 1.61188 1.69907 1.76136 1.78137 1.81196 1.89573 1.90953 1.95163 1.96076 1.98965 2.00623 2.03488 2.09279 2.10371 2.10727 2.15733 2.28858 2.29874 2.40711 2.42257 2.61027 2.63149 2.66079 2.74848 2.80311 2.82965 2.91479 3.02991 3.15796 3.28194 3.92196 4.02909 4.05565 4.24458 4.31002 4.43129 4.59375 1.75205802e+00 1.25609655e+00 9.89160914e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4533 3.1927 0.2514 5.4853 -43.6648 -40.8997 -38.2286 -4.1326 -0.2572 -0.2034 -2.7337 0.0313 2.7024 -4.1326 -0.2572 -0.2034 86.7531 7.7656 -0.6988 0.3338 6.6875 2.7290 4.3645 -1.8139 -0.0699 0.1817 -1054.8689 -141.2100 -41.1834 -22.4810 -21.2977 -4.2006 -1.3595 -16.9759 -1.6462 -181.1600 -162.1495 -31.1657 -1.1358 -5.7163 -1.9456 0 -359.9842028 0.766977 0. 0.750165 6.193E-9 1.629E-5 -2.0324596,0.0232754,2.0091841,-3.072481,-0.1912266,-0.1512108 C01 [X(C4H4N1O2)] 1.752058 1.2560966 0.0989161 0.000006482 0.000019743 -0.000006398 -0.000008313 0.000000785 0.000005308 0.000049044 0.000015951 0.000001467 -0.000044634 -0.000028022 -0.000006715 0.000008974 -0.000033701 0.000005711 -0.000005448 0.000007352 -0.000010425 -0.000014870 0.000021389 0.000006557 0.000011743 -0.000015747 -0.000006880 -0.000002216 0.000003085 0.000003401 -0.000001649 0.000003970 0.000004124 0.000000886 0.000005196 0.000003850 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:-.8647,.7875,-.0045;-.7715,1.8676,.0261;-2.1291,.209,-.0663;-3.2002,-.2658,-.1178;.3365,-.0625,.0193;.3227,-1.2807,-.0132;1.444,.6962,.0821;2.6906,-.0308,.1121;2.7278,-.6804,.9905;3.4685,.7301,.1607;2.7964,-.6368,-.7914; Gaussian 09 GINC-KIMIK2095 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:-.8647,.7875,-.0045;-.7715,1.8676,.0261;-2.1291,.209,-.0663;-3.2002,-.2658,-.1178;.3365,-.0625,.0193;.3227,-1.2807,-.0132;1.444,.6962,.0821;2.6906,-.0308,.1121;2.7278,-.6804,.9905;3.4685,.7301,.1607;2.7964,-.6368,-.7914; 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-30163.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 1.3918 1.4717 1.1728 1.2188 1.3439 1.4434 1.0931 1.0892 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 11 119.5546 120.3012 120.1442 124.5837 110.3255 125.0908 115.3669 110.2073 105.4223 110.2193 110.7956 109.3541 110.793 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 -2 180.6755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9779 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 -179.92 0.0957 0.0938 -179.8905 179.9475 -0.0367 -60.4746 179.9222 60.3157 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. 0.00272 0.00499 0.02122 0.02776 0.06157 0.06459 0.08130 0.08526 0.08735 0.11145 0.13071 0.14232 0.18886 0.19052 0.19725 0.23854 0.24412 0.34413 0.34449 0.34977 0.35605 0.36960 0.37138 0.41258 0.47966 0.83657 1.12887 Angle between quadratic step and forces= 78.17 degrees. 1 2 0.00067840 0.00000028 0.00000026 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 2.04951 2.63013 2.78114 2.21620 2.30313 2.53963 2.72762 2.06563 2.05829 2.06561 2.08662 2.09965 2.09691 2.17440 1.92554 2.18325 2.01353 1.92348 1.83997 1.92369 1.93375 1.90859 1.93370 3.15338 3.14121 -3.14020 0.00167 0.00164 -3.13968 3.14068 -0.00064 -1.05548 3.14023 1.05271 0.00000 0.00000 0.00001 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00005 0.00005 -0.00002 0.00000 0.00007 0.00001 0.00000 -0.00003 0.00003 0.00015 -0.00018 -0.00004 -0.00001 0.00005 -0.00006 -0.00008 -0.00003 0.00004 -0.00002 0.00004 0.00005 -0.00013 -0.00002 0.00011 0.00005 0.00030 0.00024 -0.00006 -0.00012 -0.00143 -0.00134 -0.00140 0.00000 0.00000 0.00005 0.00005 -0.00002 0.00000 0.00007 0.00001 0.00000 -0.00003 0.00003 0.00015 -0.00018 -0.00004 -0.00001 0.00005 -0.00006 -0.00008 -0.00003 0.00004 -0.00002 0.00004 0.00005 -0.00013 -0.00002 0.00011 0.00005 0.00030 0.00024 -0.00006 -0.00012 -0.00143 -0.00134 -0.00140 2.04951 2.63014 2.78119 2.21624 2.30311 2.53962 2.72769 2.06564 2.05829 2.06559 2.08665 2.09980 2.09673 2.17436 1.92553 2.18329 2.01348 1.92340 1.83994 1.92373 1.93372 1.90863 1.93375 3.15325 3.14119 -3.14009 0.00172 0.00194 -3.13944 3.14062 -0.00076 -1.05691 3.13889 1.05130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000012 0.001745 0.000678 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.713597e-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 1.3918 1.4717 1.1728 1.2188 1.3439 1.4434 1.0931 1.0892 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 119.5546 120.3012 120.1442 124.5837 110.3255 125.0908 115.3669 110.2073 105.4223 110.2193 110.7956 109.3541 110.793 -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 -1 180.6755 -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 -179.92 0.0957 0.0938 -179.8905 179.9475 -0.0367 -60.4746 179.9222 -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 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 -0.0061001308 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.084553 0.000000 1.391807 2.145344 0.000000 2.564523 3.235851 1.172760 0.000000 1.471716 2.225504 2.482004 3.545217 0.000000 2.384858 3.333274 2.869426 3.667695 1.218764 0.000000 2.312158 2.506741 3.609239 4.747027 1.343912 2.274790 0.000000 3.650155 3.949345 4.829011 5.900026 2.356174 2.680553 1.443395 0.000000 4.006369 4.434781 5.049530 6.045006 2.653934 2.674414 2.090021 1.093085 0.000000 4.336753 4.391980 5.626408 6.748432 3.233831 3.737641 2.026304 1.089199 1.796271 0.000000 4.006457 4.435100 5.049976 6.045759 2.652981 2.672031 2.090163 1.093075 1.783701 1.796235 0.000000 10.2090985 1.4050657 1.2448385 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 -359.984202810678 -359.984202811 1 0.7670 3.567347308266e+02 -1.367051256216e+03 3.871364036622e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=46270325. IVT= 306141 IEndB= 306141 NGot= 2952790016 MDV= 2910990954 LenX= 2910990954 LenY= 2910977744 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. 0.7670 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= 5.5607, EpsInf= 1.9260) 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= 2952789676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=46000721. 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 7.46D+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= 6.36D+01 2.66D+00. 33 vectors produced by pass 2 Test12= 1.24D-14 2.78D-09 XBig12= 2.40D+00 4.65D-01. 33 vectors produced by pass 3 Test12= 1.24D-14 2.78D-09 XBig12= 1.37D-02 2.28D-02. 33 vectors produced by pass 4 Test12= 1.24D-14 2.78D-09 XBig12= 1.07D-04 2.15D-03. 33 vectors produced by pass 5 Test12= 1.24D-14 2.78D-09 XBig12= 5.75D-07 9.69D-05. 24 vectors produced by pass 6 Test12= 1.24D-14 2.78D-09 XBig12= 1.70D-09 5.37D-06. 8 vectors produced by pass 7 Test12= 1.24D-14 2.78D-09 XBig12= 5.36D-12 3.28D-07. 2 vectors produced by pass 8 Test12= 1.24D-14 2.78D-09 XBig12= 1.85D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 232 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.306 8.148 52.367 2.582 0.846 31.631 111.948 18.711 76.862 3.225 1.685 38.919 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 0.08667 -0.01262 -0.04529 0.03614 -0.02728 0.01470 -0.00136 -0.00135 0.00140 0.00000 0.00139 97.43412 -56.39126 -50.91243 11.67836 -30.66559 -8.91056 0.82293 -1.51347 6.25776 0.00855 6.22790 34.76692 -20.12180 -18.16682 4.16713 -10.94224 -3.17951 0.29364 -0.54004 2.23292 0.00305 2.22227 32.50053 -18.81010 -16.98256 3.89548 -10.22894 -2.97224 0.27450 -0.50484 2.08736 0.00285 2.07741 1 2 3 4 5 6 7 8 9 10 11 -0.417495 -0.050409 0.125430 -0.384586 0.022696 -0.238430 -0.049329 0.002143 0.002865 0.003133 0.003103 -0.414129 0.056918 0.014170 -0.317767 0.028626 -0.231318 -0.064656 -0.003203 -0.001212 -0.001504 -0.001285 0.831624 -0.006509 -0.139601 0.702353 -0.051322 0.469748 0.113985 0.001060 -0.001653 -0.001629 -0.001818 1 2 3 4 5 6 7 8 9 10 11 0.000176 0.008870 0.061877 -0.037252 -0.011722 0.001131 -0.002066 -0.000046 -0.001073 0.000450 -0.001051 -0.046918 -0.001428 0.011436 -0.041290 0.002540 -0.026630 -0.006622 0.000030 0.001665 0.000195 -0.001351 -0.031187 0.001911 0.006151 -0.026785 0.001660 -0.018605 -0.004559 -0.000108 -0.000750 0.000022 0.000692 0.9763 0.2125 0.0419 -0.2134 0.9768 0.0164 -0.0374 -0.025 0.999 -0.4195 -0.4147 0.8342 -56.289 -55.648 111.937 -20.085 -19.856 39.942 -18.776 -18.562 37.338 1 C 13 0.996 -0.0823 0.0353 -0.0375 -0.0249 0.999 0.0814 0.9963 0.0278 -0.0512 -0.0065 0.0577 -27.314 -3.47 30.784 -9.746 -1.238 10.984 -9.111 -1.157 10.268 2 H 1 -0.0372 -0.0249 0.999 -0.4076 0.9131 0.0076 0.9124 0.4069 0.0441 -0.1402 -0.0134 0.1536 -18.811 -1.798 20.609 -6.712 -0.642 7.354 -6.275 -0.6 6.874 3 C 13 0.9109 0.4102 0.044 -0.4109 0.9116 0.0074 -0.037 -0.0248 0.999 -0.4034 -0.3012 0.7045 -15.556 -11.616 27.173 -5.551 -4.145 9.696 -5.189 -3.875 9.064 4 N 14 -0.0384 -0.0263 0.9989 0.7879 0.614 0.0464 -0.6146 0.7888 -0.0028 -0.0515 0.0137 0.0378 -6.906 1.84 5.066 -2.464 0.657 1.808 -2.304 0.614 1.69 5 C 13 0.9978 -0.0564 0.036 0.0554 0.9981 0.0286 -0.0375 -0.0265 0.9989 -0.2395 -0.2318 0.4712 17.327 16.772 -34.099 6.183 5.985 -12.167 5.78 5.595 -11.374 6 O 17 0.1424 0.9893 0.0305 0.989 -0.1435 0.0361 -0.0401 -0.025 0.9989 -0.0651 -0.0493 0.1144 4.71 3.565 -8.275 1.681 1.272 -2.953 1.571 1.189 -2.76 7 O 17 0.0084 0.9996 0.0253 -0.029 -0.025 0.9993 0.9995 -0.0092 0.0288 -0.0032 0.0011 0.0021 -0.43 0.143 0.288 -0.154 0.051 0.103 -0.144 0.048 0.096 8 C 13 -0.2047 0.3936 0.8962 0.3463 0.8855 -0.3098 0.9155 -0.2469 0.3175 -0.0024 -0.0014 0.0037 -1.261 -0.731 1.991 -0.45 -0.261 0.711 -0.421 -0.244 0.664 9 H 1 -0.0374 -0.0362 0.9986 -0.097 0.9948 0.0324 0.9946 0.0957 0.0407 -0.0016 -0.0015 0.0032 -0.874 -0.825 1.699 -0.312 -0.295 0.606 -0.291 -0.275 0.567 10 H 1 (Enter /mnt/data/applications/G09/g09/l716.exe) PT365.400S 2024-05-14T12:21:51.000 -10.25848 -10.24812 -1.12308 -1.03731 -0.93727 -0.81937 -0.73459 -0.60964 -0.54555 -0.53313 -0.49922 -0.47887 -0.44015 -0.42994 -0.39817 -0.39196 -0.37659 -0.35709 -0.32525 -0.30238 -0.27601 -0.00650 0.00208 0.08976 0.10410 0.11744 0.12905 0.15637 0.16909 0.20264 0.24410 0.29034 0.34727 0.38865 0.48170 0.50226 0.53223 0.54096 0.55261 0.57455 0.58938 0.60927 0.62674 0.64274 0.67523 0.71264 0.77134 0.78323 0.82760 0.84010 0.84192 0.84811 0.88445 0.92596 0.96177 0.96710 0.97441 1.01809 1.05532 1.08684 1.16947 1.24196 1.27370 1.34252 1.34780 1.39876 1.48861 1.50762 1.52071 1.55344 1.57845 1.60950 1.69298 1.74962 1.76747 1.80850 1.87767 1.90654 1.93710 1.94483 1.98778 2.00142 2.01722 2.08154 2.09604 2.10062 2.15197 2.28716 2.29767 2.38621 2.41579 2.60406 2.62770 2.65941 2.73997 2.78897 2.82814 2.91259 3.02918 3.15574 3.27968 3.91691 4.01894 4.04237 4.24401 4.30483 4.42972 4.58756 -19.21272 -19.15774 -14.36588 -10.34472 -10.26428 -10.26137 -10.24815 -1.12075 -1.03234 -0.92466 -0.79810 -0.73012 -0.60654 -0.54345 -0.52604 -0.49371 -0.47569 -0.43809 -0.41426 -0.38762 -0.37521 -0.36837 -0.35285 -0.31438 -0.29817 -0.15843 0.00380 0.00677 0.10707 0.11918 0.12054 0.13487 0.15644 0.16980 0.20707 0.24558 0.29137 0.35710 0.39465 0.49563 0.50394 0.53677 0.54016 0.55613 0.58048 0.59256 0.61156 0.64664 0.65229 0.67782 0.71437 0.77509 0.80427 0.83067 0.84286 0.84568 0.85047 0.88630 0.92710 0.96911 0.97256 0.97618 1.02685 1.06269 1.09164 1.17539 1.24408 1.29122 1.35029 1.35168 1.41182 1.49133 1.51186 1.52692 1.55855 1.58066 1.61188 1.69907 1.76136 1.78137 1.81196 1.89573 1.90953 1.95163 1.96076 1.98965 2.00623 2.03488 2.09279 2.10371 2.10727 2.15733 2.28858 2.29874 2.40711 2.42257 2.61027 2.63149 2.66079 2.74848 2.80311 2.82965 2.91479 3.02991 3.15796 3.28194 3.92196 4.02909 4.05565 4.24458 4.31002 4.43129 4.59375 1.75205858e+00 1.25609799e+00 9.89161867e-02 9.43062333e+01 8.14797486e+00 5.23665296e+01 2.58181780e+00 8.45594291e-01 3.16308848e+01 -5.2224 -0.0009 -0.0007 -0.0006 8.3777 14.0409 72.7721 135.0307 140.3700 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 72.7645 135.0303 140.3688 186.1977 286.0987 389.5564 431.6500 476.0165 576.1214 733.7466 755.9965 938.7295 994.1203 1111.1546 1182.5125 1204.9433 1233.0948 1408.6869 1489.8138 1505.1913 1512.4269 1741.1025 2188.0023 3077.3767 3155.5835 3196.0927 3236.6225 4.7656 7.1423 1.1068 3.2910 4.6247 6.4649 3.1814 9.0320 2.2468 5.6430 4.7604 5.7050 7.8599 2.1175 1.2725 1.9646 2.4433 2.4215 1.2324 1.0462 1.0522 10.8460 12.6213 1.0298 1.1082 1.1073 1.0889 0.0149 0.0767 0.0128 0.0672 0.2230 0.5780 0.3492 1.2058 0.4394 1.7900 1.6030 2.9620 4.5766 1.5403 1.0484 1.6805 2.1889 2.8312 1.6116 1.3966 1.4180 19.3717 35.5998 5.7461 6.5018 6.6645 6.7208 0.9683 1.9076 2.4588 15.7738 17.3019 16.5158 0.5924 0.5566 1.9327 18.2365 39.5344 3.2374 18.3732 24.9369 1.4842 182.9440 344.7615 143.1029 15.3585 10.7158 8.7104 216.7731 4.5886 24.2456 20.9777 16.3298 3.2663 0.01 0.01 -0.27 0.02 0.01 -0.48 0.00 0.00 0.01 -0.01 -0.01 0.31 0.01 0.01 -0.16 0.01 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10.20910 1.40507 1.24484 199531.1 104.69 194.28 201.96 267.90 411.63 560.48 621.05 684.88 828.91 1055.70 1087.71 1350.62 1430.32 1598.70 1701.37 1733.64 1774.15 2026.78 2143.51 2165.63 2176.04 2505.06 3148.04 4427.65 4540.18 4598.46 4656.77 0.075997 0.083357 0.084301 0.043500 -359.908205 -359.900846 -359.899902 -359.940703 52.307 24.159 85.874 0.000 0.000 1.377 0.889 2.981 39.659 0.889 2.981 27.290 50.530 18.198 17.548 1 0.599 1.967 4.077 2 0.613 1.918 2.873 3 0.615 1.913 2.799 4 0.632 1.859 2.265 5 0.684 1.700 1.497 6 0.757 1.493 1.002 7 0.793 1.401 0.853 8 0.833 1.303 0.721 9 0.933 1.083 0.493 0.980545e-20 -20.008532 -46.071349 0.886684e+15 14.947769 34.418510 0.625766e-33 -33.203588 -76.454087 1 0.283331e+01 0.452294 1.041444 2 0.150784e+01 0.178354 0.410676 3 0.144844e+01 0.160900 0.370486 4 0.107635e+01 0.031955 0.073579 5 0.669832e+00 -0.174034 -0.400729 6 0.461007e+00 -0.336293 -0.774343 7 0.403137e+00 -0.394547 -0.908478 8 0.352544e+00 -0.452786 -1.042579 9 0.265523e+00 -0.575897 -1.326053 0.565866e+02 1.752714 4.035772 1 0.337709e+01 0.528542 1.217013 2 0.208857e+01 0.319850 0.736482 3 0.203231e+01 0.307990 0.709173 4 0.168682e+01 0.227068 0.522844 5 0.133587e+01 0.125763 0.289581 6 0.118009e+01 0.071916 0.165594 7 0.114228e+01 0.057771 0.133024 8 0.111179e+01 0.046023 0.105972 9 0.106613e+01 0.027810 0.064035 0.200000e+01 0.301030 0.693147 0.381465e+08 7.581455 17.456946 0.205386e+06 5.312570 12.232645 Opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4533 3.1927 0.2514 5.4853 -43.6648 -40.8997 -38.2286 -4.1326 -0.2572 -0.2034 -2.7337 0.0313 2.7024 -4.1326 -0.2572 -0.2034 86.7531 7.7656 -0.6988 0.3338 6.6875 2.7290 4.3645 -1.8139 -0.0699 0.1817 -1054.8690 -141.2100 -41.1834 -22.4810 -21.2977 -4.2006 -1.3595 -16.9759 -1.6462 -181.1600 -162.1495 -31.1657 -1.1358 -5.7163 -1.9456 0 -359.9842028 0.766977 0. 0.750165 5.078E-9 1.628E-5 0.0759974 0.083357 C01 [X(C4H4N1O2)] 1.7520586 1.256098 0.0989162 -0.0343734 0.1344154 0.0039267 0.2302792 0.2260761 0.0154348 0.0063409 0.0121495 -0.0532387 0.0510016 -0.0015682 -0.0039997 0.0197253 0.0826948 -0.0010702 -0.0037612 -0.0017804 0.1587818 -0.2327236 -0.1182572 -0.0210803 -0.1349078 -0.0085223 -0.0116841 -0.0213378 -0.0114314 0.2596942 -0.0995357 0.1245595 0.0127482 0.0954832 -0.2469677 0.0063618 0.0120565 0.007535 -0.3610457 2.1896154 0.18348 0.0742159 0.3150229 1.2795076 0.0362149 0.0771953 0.030262 0.4001465 -0.8272965 0.0796127 -0.0143901 -0.102252 -1.0226965 -0.0211188 -0.0194225 -0.0129929 -0.4004401 -1.8765494 -0.2397471 -0.066748 -0.261665 -0.7058661 -0.0202296 -0.0669879 -0.0193234 -0.3260057 0.9691232 -0.0731307 0.0232069 -0.2346155 0.3518615 -0.0087624 0.0190059 -0.0032127 0.3363383 -0.0383836 -0.0223422 0.0376121 0.0791668 0.0277746 0.0797747 -0.0144633 0.0779598 -0.0500984 -0.064835 -0.052344 -0.0074891 -0.0899388 -0.0194888 -0.0062428 -0.008139 -0.0047229 0.0943884 -0.036043 -0.0146781 -0.0380026 0.0837018 0.0356268 -0.0686783 0.019513 -0.0744427 -0.0585206 94.3062333|8.1479749|52.3665296|2.5818178|0.8455943|31.6308848 0.000006469 0.000019735 -0.000006390 -0.000008315 0.000000787 0.000005299 0.000049050 0.000015958 0.000001472 -0.000044659 -0.000028031 -0.000006717 0.000009184 -0.000033535 0.000005715 -0.000005481 0.000007269 -0.000010426 -0.000014959 0.000021299 0.000006552 0.000011648 -0.000015701 -0.000006882 -0.000002198 0.000003076 0.000003401 -0.000001641 0.000003958 0.000004123 0.000000901 0.000005185 0.000003852 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:-.8647,.7875,-.0045;-.7715,1.8676,.0261;-2.1291,.209,-.0663;-3.2002,-.2658,-.1178;.3365,-.0625,.0193;.3227,-1.2807,-.0132;1.444,.6962,.0821;2.6906,-.0308,.1121;2.7278,-.6804,.9905;3.4685,.7301,.1607;2.7964,-.6368,-.7914;