Gaussian 09 GINC-KIMIK2204 EGARCIAP Opt freq EM64L-G09RevD.01 10-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 11 11 (6D, 7F) 6-31G(d) UB3LYP 6-31G(d) FOpt #p opt freq=noraman b3lyp 6-31g(d) scrf=(solvent=methylpropanoate,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-40486.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p opt freq=noraman b3lyp 6-31g(d) scrf=(solvent=methylpropanoate,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=136,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=136/2 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=136,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=136/2 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) 0.00269 0.00487 0.02495 0.02813 0.05065 0.05406 0.06352 0.10238 0.10558 0.14234 0.16004 0.16048 0.16599 0.19758 0.24771 0.25217 0.26942 0.30674 0.34462 0.34537 0.34631 0.34933 0.40005 0.42101 0.57930 0.97385 1.28669 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 2.04949 2.63021 2.78117 2.21616 2.30332 2.53924 2.72779 2.06561 2.05825 2.06559 2.08670 2.09995 2.09653 2.17413 1.92571 2.18335 2.01377 1.92339 1.83994 1.92362 1.93373 1.90880 1.93368 3.15299 3.14120 -3.14016 0.00173 0.00169 -3.13960 3.14060 -0.00069 -1.05566 3.14015 1.05270 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 0.00000 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 -0.00003 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 -0.00003 -0.00002 0.00001 0.00006 0.00002 0.00003 -0.00001 0.00025 0.00022 0.00008 0.00004 -0.00096 -0.00092 -0.00097 0.00000 0.00003 0.00004 0.00003 -0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00006 0.00008 -0.00014 -0.00002 -0.00001 0.00003 -0.00007 -0.00004 -0.00005 0.00001 0.00000 0.00004 0.00002 -0.00033 -0.00006 -0.00008 -0.00009 -0.00007 -0.00008 -0.00005 -0.00006 -0.00041 -0.00037 -0.00038 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 0.00003 -0.00027 -0.00004 -0.00006 -0.00011 0.00018 0.00014 0.00003 -0.00002 -0.00137 -0.00129 -0.00135 2.04949 2.63021 2.78121 2.21620 2.30330 2.53924 2.72781 2.06562 2.05825 2.06557 2.08675 2.10003 2.09641 2.17411 1.92569 2.18338 2.01372 1.92334 1.83992 1.92367 1.93369 1.90883 1.93372 3.15272 3.14116 -3.14022 0.00162 0.00188 -3.13947 3.14063 -0.00071 -1.05703 3.13886 1.05135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000012 0.001622 0.000650 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.443943e-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 1.0845 1.3918 1.4717 1.1727 1.2189 1.3437 1.4435 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 11 119.5594 120.3182 120.1224 124.5685 110.3348 125.0967 115.3803 110.2023 105.4207 110.2152 110.7943 109.3664 110.7918 -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 -1 180.6532 -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 -179.918 0.099 0.097 -179.886 179.9433 -0.0396 -60.4847 179.9171 -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 MethylPropanoate 6.077700 1.897506 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 -10.26115 -10.24888 -1.12594 -1.03861 -0.93716 -0.80493 -0.73105 -0.59802 -0.54069 -0.52544 -0.49929 -0.47951 -0.43928 -0.42565 -0.39636 -0.38908 -0.37683 -0.35862 -0.32519 -0.30208 -0.28389 -0.00176 0.00665 0.05333 0.10377 0.11775 0.13419 0.15522 0.16900 0.17980 0.22369 0.28673 0.32238 0.37273 0.48409 0.50102 0.52486 0.53341 0.55112 0.55534 0.58485 0.59596 0.62968 0.66189 0.68101 0.71386 0.73210 0.79466 0.81917 0.83163 0.84576 0.84780 0.87454 0.91790 0.93498 0.95656 0.97401 1.01564 1.06062 1.07423 1.15521 1.22207 1.24360 1.30642 1.38019 1.40115 1.48784 1.49963 1.50466 1.54267 1.58236 1.61660 1.64266 1.70629 1.77888 1.80662 1.87733 1.88200 1.91842 1.95832 1.98593 1.99020 1.99689 2.05862 2.08744 2.10258 2.13573 2.28327 2.28419 2.34153 2.40783 2.55088 2.63400 2.66266 2.71975 2.74296 2.80119 2.91233 3.00915 3.07885 3.21416 3.92695 3.95238 4.01849 4.21691 4.24533 4.39238 4.54473 -19.21403 -19.15932 -14.36353 -10.34819 -10.27481 -10.26355 -10.24887 -1.12412 -1.03501 -0.92743 -0.78482 -0.72396 -0.59553 -0.53789 -0.51835 -0.49493 -0.47643 -0.43671 -0.41334 -0.38723 -0.37571 -0.36826 -0.35545 -0.31714 -0.29789 -0.15656 0.00445 0.01203 0.07906 0.10867 0.12142 0.14100 0.15564 0.16950 0.18712 0.22970 0.28754 0.33128 0.37849 0.49693 0.50194 0.53083 0.54040 0.55713 0.56918 0.58564 0.59823 0.63409 0.66875 0.68391 0.71722 0.74789 0.80231 0.82527 0.83640 0.84882 0.84936 0.87704 0.92207 0.94020 0.96016 0.97900 1.02443 1.06685 1.07916 1.16366 1.22630 1.24722 1.32039 1.38410 1.41267 1.49047 1.50298 1.50765 1.54912 1.58508 1.61997 1.64946 1.71493 1.78869 1.81069 1.88704 1.89986 1.92811 1.96729 1.99094 1.99474 2.01250 2.08354 2.10264 2.10821 2.14159 2.28455 2.28544 2.35877 2.41363 2.55628 2.63507 2.66559 2.72810 2.75365 2.80354 2.91421 3.01066 3.08164 3.21690 3.93254 3.96191 4.03031 4.21866 4.24730 4.39315 4.55660 4.5913 3.1760 -0.2886 5.5902 -43.5763 -41.0674 -38.5713 -3.8853 2.3763 -0.3359 -2.5046 0.0043 2.5004 -3.8853 2.3763 -0.3359 86.9318 7.5793 0.2114 1.0202 6.7278 -4.9081 5.6637 -1.6037 1.0504 -0.8353 -1050.9346 -144.2175 -50.6777 -20.9412 30.0747 -1.2279 0.4755 0.0035 1.5025 -182.4621 -165.4837 -33.3059 4.5524 1.5798 -1.2279 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,.7879,-.0046;-.7717,1.868,.026;-2.129,.2091,-.0663;-3.1997,-.2665,-.1178;.3365,-.0622,.0193;.3222,-1.2806,-.0132;1.444,.6961,.0821;2.6907,-.0309,.1122;2.7278,-.6803,.9907;3.4686,.7299,.1606;2.7964,-.637,-.7913; 0.000000 1.084542 0.000000 1.391849 2.145423 0.000000 2.564550 3.236065 1.172742 0.000000 1.471732 2.225693 2.481783 3.544741 0.000000 2.384795 3.333393 2.868800 3.666517 1.218865 0.000000 2.312138 2.507148 3.609052 4.746647 1.343707 2.274755 0.000000 3.650308 3.949846 4.828914 5.899600 2.356254 2.680842 1.443484 0.000000 4.006524 4.435203 5.049395 6.044472 2.654099 2.674882 2.090029 1.093072 0.000000 4.336763 4.392354 5.626262 6.748046 3.233779 3.737860 2.026346 1.089179 1.796230 0.000000 4.006624 4.435574 5.049856 6.045242 2.653082 2.672333 2.090180 1.093062 1.783816 1.796194 0.000000 10.2084027 1.4052770 1.2449953 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 0.16999 -0.01060 -0.03865 0.02747 -0.02157 0.01001 0.00329 -0.00068 0.00080 -0.00001 0.00138 191.10013 -47.37244 -43.45046 8.87571 -24.24710 -6.07097 -1.99404 -0.76078 3.59123 -0.03759 6.15563 68.18928 -16.90366 -15.50420 3.16707 -8.65197 -2.16627 -0.71152 -0.27147 1.28144 -0.01341 2.19648 63.74414 -15.80174 -14.49351 2.96062 -8.08796 -2.02506 -0.66514 -0.25377 1.19790 -0.01254 2.05330 1 2 3 4 5 6 7 8 9 10 11 -0.442039 -0.050532 0.092891 -0.214281 0.023040 -0.146363 -0.020142 0.004209 0.002293 0.003011 0.003129 -0.443898 0.055823 0.013748 -0.236004 0.023195 -0.166526 -0.053118 -0.003494 -0.000923 -0.001535 -0.001520 0.885936 -0.005291 -0.106639 0.450285 -0.046234 0.312888 0.073260 -0.000715 -0.001370 -0.001477 -0.001609 1 2 3 4 5 6 7 8 9 10 11 -0.005553 0.019300 0.050235 -0.005207 -0.016140 0.005829 0.002457 -0.001005 -0.001538 0.000331 -0.001104 0.090168 0.006140 -0.053286 0.245183 0.001187 -0.131025 -0.054651 -0.002293 0.002084 0.000840 -0.000516 -0.031662 0.015292 -0.020165 0.079783 0.010415 -0.011939 -0.014164 0.000702 -0.000888 0.000179 0.000543 0.8516 0.5223 -0.0451 -0.5199 0.8524 0.0556 0.0675 -0.0239 0.9974 -0.4502 -0.4426 0.8928 -60.415 -59.389 119.805 -21.558 -21.192 42.749 -20.152 -19.81 39.963 1 C 13 0.984 -0.1625 -0.0727 0.0322 -0.2391 0.9705 0.1751 0.9573 0.23 -0.0542 -0.0089 0.063 -28.905 -4.724 33.629 -10.314 -1.686 12.0 -9.642 -1.576 11.217 2 H 1 0.2285 0.0605 0.9717 -0.4193 0.9069 0.0421 0.8786 0.417 -0.2326 -0.1204 -0.0104 0.1308 -16.16 -1.397 17.557 -5.766 -0.499 6.265 -5.39 -0.466 5.856 3 C 13 0.8532 0.4125 -0.3191 -0.421 0.9059 0.0455 0.3078 0.0955 0.9466 -0.3085 -0.2296 0.5381 -11.898 -8.854 20.752 -4.245 -3.159 7.405 -3.969 -2.953 6.922 4 N 14 -0.052 -0.1562 0.9864 0.7225 0.6759 0.1451 -0.6894 0.7202 0.0777 -0.0479 0.0082 0.0398 -6.434 1.097 5.336 -2.296 0.392 1.904 -2.146 0.366 1.78 5 C 13 0.9532 -0.1723 0.2484 0.1601 0.9847 0.0683 -0.2564 -0.0253 0.9662 -0.1816 -0.1664 0.348 13.138 12.041 -25.179 4.688 4.297 -8.984 4.382 4.016 -8.399 6 O 17 0.2687 0.9385 0.217 0.8694 -0.3333 0.3649 -0.4147 -0.0906 0.9054 -0.0557 -0.044 0.0997 4.03 3.185 -7.215 1.438 1.137 -2.574 1.344 1.062 -2.407 7 O 17 0.0744 0.9819 -0.1739 0.3849 0.1326 0.9134 0.9199 -0.1349 -0.3681 -0.0037 -0.0016 0.0053 -0.496 -0.212 0.708 -0.177 -0.076 0.253 -0.165 -0.071 0.236 8 C 13 -0.3463 0.1978 0.917 0.3949 0.9174 -0.0488 0.851 -0.3452 0.3958 -0.0023 -0.0015 0.0039 -1.253 -0.82 2.073 -0.447 -0.293 0.74 -0.418 -0.274 0.692 9 H 1 -0.0991 -0.5998 0.794 -0.1675 0.7966 0.5808 0.9809 0.0755 0.1794 -0.0017 -0.0015 0.0032 -0.916 -0.786 1.702 -0.327 -0.281 0.607 -0.306 -0.262 0.568 10 H 1 1.80635599e+00 1.24951796e+00 -1.13537749e-01 1 2 3 4 5 6 7 8 9 10 11 6 1 6 7 6 8 8 6 1 1 1 -0.002596538 -0.032761316 0.034179898 -0.009423772 -0.001245621 -0.008530550 0.049673477 0.028325744 -0.016681383 -0.015363467 -0.007682122 0.002348096 -0.015983505 0.012253976 -0.007925229 -0.005654595 -0.004315715 -0.001678128 -0.000549701 0.005806279 -0.002750108 -0.000546078 0.000452206 0.000638754 0.000079226 -0.000159454 -0.000018637 -0.000050647 -0.000010745 0.000029407 0.000415600 -0.000663233 0.000387881 0.049673477 0.014381407 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7659 0.7668 0.7679 0.7671 0.7672 0.7669 0.7670 0.7670 0.7669 0.7669 open 1 1 1 -359.984392612063 -359.984395510226 -0.000002898163 -359.984395542861 -0.000000032636 -359.984395545287 -0.000000002426 -359.984395548004 -0.000000002716 -359.984395548115 -0.000000000111 -359.984395548143 -0.000000000029 -359.984395548152 -0.000000000009 -359.984395548151 0.000000000000 -359.984395548 9 0.7669 3.567344302008e+02 -1.367060760964e+03 3.871410902058e+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. 0.7669 (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 0.08669 -0.01262 -0.04527 0.03612 -0.02727 0.01468 -0.00133 -0.00135 0.00140 0.00000 0.00140 97.46084 -56.40995 -50.89501 11.67147 -30.65225 -8.89909 0.80644 -1.51593 6.27400 0.00825 6.24188 34.77645 -20.12847 -18.16061 4.16467 -10.93748 -3.17542 0.28776 -0.54092 2.23872 0.00294 2.22726 32.50944 -18.81634 -16.97675 3.89318 -10.22449 -2.96842 0.26900 -0.50566 2.09278 0.00275 2.08207 1 2 3 4 5 6 7 8 9 10 11 -0.417681 -0.050425 0.125288 -0.384079 0.022667 -0.238092 -0.049534 0.002140 0.002863 0.003136 0.003101 -0.414335 0.056945 0.014234 -0.317482 0.028546 -0.230952 -0.064865 -0.003207 -0.001211 -0.001506 -0.001283 0.832016 -0.006520 -0.139523 0.701561 -0.051213 0.469044 0.114399 0.001067 -0.001653 -0.001631 -0.001818 1 2 3 4 5 6 7 8 9 10 11 0.000175 0.008857 0.061878 -0.037244 -0.011715 0.001125 -0.002064 -0.000051 -0.001077 0.000449 -0.001055 -0.046887 -0.001427 0.011414 -0.041190 0.002534 -0.026580 -0.006662 0.000029 0.001665 0.000195 -0.001351 -0.031173 0.001909 0.006143 -0.026729 0.001657 -0.018587 -0.004568 -0.000108 -0.000753 0.000022 0.000695 0.9761 0.2132 0.0419 -0.2141 0.9767 0.0164 -0.0374 -0.0249 0.999 -0.4197 -0.4149 0.8345 -56.314 -55.675 111.989 -20.094 -19.866 39.96 -18.784 -18.571 37.355 1 C 13 0.996 -0.0822 0.0353 -0.0375 -0.0248 0.999 0.0812 0.9963 0.0278 -0.0512 -0.0065 0.0577 -27.321 -3.476 30.797 -9.749 -1.24 10.989 -9.113 -1.159 10.273 2 H 1 -0.0372 -0.0249 0.999 -0.408 0.9129 0.0075 0.9122 0.4073 0.0441 -0.1401 -0.0134 0.1535 -18.8 -1.794 20.594 -6.708 -0.64 7.349 -6.271 -0.598 6.87 3 C 13 0.9106 0.4109 0.0439 -0.4116 0.9113 0.0074 -0.037 -0.0248 0.999 -0.4029 -0.3009 0.7037 -15.538 -11.604 27.142 -5.544 -4.141 9.685 -5.183 -3.871 9.054 4 N 14 -0.0384 -0.0263 0.9989 0.7873 0.6148 0.0465 -0.6153 0.7883 -0.0028 -0.0514 0.0137 0.0377 -6.891 1.834 5.057 -2.459 0.654 1.804 -2.299 0.612 1.687 5 C 13 0.9978 -0.0556 0.036 0.0546 0.9981 0.0286 -0.0375 -0.0265 0.9989 -0.2391 -0.2314 0.4705 17.302 16.746 -34.048 6.174 5.975 -12.149 5.771 5.586 -11.357 6 O 17 0.1423 0.9894 0.0304 0.989 -0.1434 0.0362 -0.0402 -0.0249 0.9989 -0.0653 -0.0495 0.1148 4.725 3.58 -8.305 1.686 1.278 -2.964 1.576 1.194 -2.77 7 O 17 0.0094 0.9996 0.0253 -0.0286 -0.025 0.9993 0.9995 -0.0102 0.0284 -0.0032 0.0011 0.0021 -0.431 0.143 0.287 -0.154 0.051 0.103 -0.144 0.048 0.096 8 C 13 -0.2041 0.3946 0.8959 0.3473 0.8848 -0.3106 0.9153 -0.2477 0.3177 -0.0024 -0.0014 0.0037 -1.261 -0.73 1.992 -0.45 -0.261 0.711 -0.421 -0.244 0.664 9 H 1 -0.0373 -0.0367 0.9986 -0.0968 0.9948 0.033 0.9946 0.0954 0.0407 -0.0016 -0.0015 0.0032 -0.874 -0.826 1.701 -0.312 -0.295 0.607 -0.292 -0.276 0.567 10 H 1 PT1586.200S 2024-05-10T12:05:02.000 -10.25861 -10.24790 -1.12304 -1.03726 -0.93737 -0.81931 -0.73447 -0.60952 -0.54547 -0.53304 -0.49911 -0.47887 -0.44001 -0.42985 -0.39838 -0.39198 -0.37646 -0.35719 -0.32518 -0.30241 -0.27598 -0.00650 0.00203 0.08972 0.10430 0.11768 0.12932 0.15668 0.16933 0.20263 0.24417 0.29045 0.34728 0.38872 0.48179 0.50243 0.53244 0.54099 0.55261 0.57454 0.58942 0.60919 0.62686 0.64249 0.67519 0.71277 0.77120 0.78304 0.82775 0.84025 0.84216 0.84800 0.88455 0.92615 0.96178 0.96702 0.97448 1.01809 1.05537 1.08693 1.16958 1.24204 1.27372 1.34255 1.34789 1.39876 1.48863 1.50758 1.52073 1.55330 1.57855 1.60953 1.69292 1.74954 1.76745 1.80857 1.87761 1.90658 1.93711 1.94481 1.98778 2.00146 2.01720 2.08165 2.09605 2.10078 2.15206 2.28719 2.29782 2.38616 2.41589 2.60410 2.62773 2.65958 2.73983 2.78885 2.82811 2.91247 3.02926 3.15567 3.27964 3.91689 4.01875 4.04250 4.24415 4.30493 4.42949 4.58748 -19.21266 -19.15773 -14.36595 -10.34472 -10.26421 -10.26149 -10.24793 -1.12071 -1.03230 -0.92477 -0.79803 -0.73001 -0.60641 -0.54337 -0.52595 -0.49358 -0.47569 -0.43795 -0.41416 -0.38783 -0.37508 -0.36845 -0.35295 -0.31432 -0.29820 -0.15839 0.00374 0.00676 0.10728 0.11940 0.12052 0.13517 0.15676 0.17004 0.20705 0.24566 0.29148 0.35713 0.39470 0.49572 0.50411 0.53695 0.54019 0.55614 0.58048 0.59267 0.61148 0.64639 0.65242 0.67777 0.71450 0.77494 0.80405 0.83081 0.84311 0.84590 0.85032 0.88640 0.92730 0.96912 0.97249 0.97624 1.02685 1.06273 1.09173 1.17550 1.24417 1.29126 1.35038 1.35172 1.41180 1.49135 1.51182 1.52692 1.55842 1.58075 1.61191 1.69898 1.76129 1.78134 1.81203 1.89566 1.90958 1.95160 1.96079 1.98966 2.00626 2.03488 2.09282 2.10386 2.10735 2.15743 2.28862 2.29890 2.40707 2.42268 2.61032 2.63152 2.66095 2.74833 2.80299 2.82962 2.91467 3.02999 3.15789 3.28190 3.92195 4.02889 4.05579 4.24472 4.31011 4.43105 4.59368 1.75954129e+00 1.26336581e+00 9.93843419e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4723 3.2112 0.2526 5.5115 -43.6859 -40.8974 -38.2261 -4.1494 -0.2576 -0.2041 -2.7495 0.0391 2.7104 -4.1494 -0.2576 -0.2041 87.0168 7.8216 -0.6952 0.3399 6.7526 2.7389 4.3755 -1.8059 -0.0682 0.1834 -1055.0583 -141.1945 -41.1767 -22.6461 -21.2989 -4.2637 -1.3616 -16.9716 -1.6483 -181.1522 -162.1324 -31.1666 -1.1397 -5.7157 -1.9631 0 -359.9843955 0.766947 0. 0.750165 5.794E-9 1.656E-5 -2.0441581,0.0290428,2.0151153,-3.0849903,-0.1915327,-0.1517268 C01 [X(C4H4N1O2)] 1.7595413 1.2633658 0.0993843 0.000006687 0.000019712 -0.000007031 -0.000008733 0.000000864 0.000005732 0.000048991 0.000017407 0.000001280 -0.000045173 -0.000029279 -0.000006842 0.000008746 -0.000035019 0.000006217 -0.000005330 0.000007540 -0.000010504 -0.000014559 0.000021863 0.000006239 0.000011917 -0.000015612 -0.000006632 -0.000002248 0.000003147 0.000003340 -0.000001402 0.000003970 0.000004324 0.000001103 0.000005408 0.000003878 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,.7879,-.0046;-.7717,1.868,.026;-2.129,.2091,-.0663;-3.1997,-.2665,-.1178;.3365,-.0622,.0193;.3222,-1.2806,-.0132;1.444,.6961,.0821;2.6907,-.0309,.1122;2.7278,-.6803,.9907;3.4686,.7299,.1606;2.7964,-.637,-.7913; Gaussian 09 GINC-KIMIK2204 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,.7879,-.0046;-.7717,1.868,.026;-2.129,.2091,-.0663;-3.1997,-.2665,-.1178;.3365,-.0622,.0193;.3222,-1.2806,-.0132;1.444,.6961,.0821;2.6907,-.0309,.1122;2.7278,-.6803,.9907;3.4686,.7299,.1606;2.7964,-.637,-.7913; 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-40487.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 1.0845 1.3918 1.4717 1.1727 1.2189 1.3437 1.4435 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 11 119.5594 120.3182 120.1224 124.5685 110.3348 125.0967 115.3803 110.2023 105.4207 110.2152 110.7943 109.3664 110.7918 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 -2 180.6532 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9776 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 -179.918 0.099 0.097 -179.886 179.9433 -0.0396 -60.4847 179.9171 60.3152 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. 0.00273 0.00498 0.02122 0.02777 0.06162 0.06465 0.08137 0.08523 0.08733 0.11144 0.13067 0.14232 0.18884 0.19050 0.19729 0.23847 0.24400 0.34416 0.34446 0.34972 0.35607 0.36964 0.37131 0.41253 0.47981 0.83612 1.12909 Angle between quadratic step and forces= 78.06 degrees. 1 2 0.00066298 0.00000027 0.00000024 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 2.04949 2.63021 2.78117 2.21616 2.30332 2.53924 2.72779 2.06561 2.05825 2.06559 2.08670 2.09995 2.09653 2.17413 1.92571 2.18335 2.01377 1.92339 1.83994 1.92362 1.93373 1.90880 1.93368 3.15299 3.14120 -3.14016 0.00173 0.00169 -3.13960 3.14060 -0.00069 -1.05566 3.14015 1.05270 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 0.00000 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 -0.00002 0.00003 0.00015 -0.00018 -0.00004 -0.00001 0.00005 -0.00006 -0.00008 -0.00002 0.00004 -0.00002 0.00004 0.00004 -0.00015 -0.00002 0.00008 0.00002 0.00029 0.00023 -0.00006 -0.00012 -0.00138 -0.00129 -0.00135 0.00000 0.00000 0.00005 0.00005 -0.00002 0.00000 0.00007 0.00001 0.00000 -0.00002 0.00003 0.00015 -0.00018 -0.00004 -0.00001 0.00005 -0.00006 -0.00008 -0.00002 0.00004 -0.00002 0.00004 0.00004 -0.00015 -0.00002 0.00008 0.00002 0.00029 0.00023 -0.00006 -0.00012 -0.00138 -0.00129 -0.00135 2.04949 2.63022 2.78122 2.21621 2.30330 2.53924 2.72786 2.06561 2.05825 2.06556 2.08674 2.10010 2.09635 2.17409 1.92570 2.18339 2.01371 1.92331 1.83991 1.92366 1.93370 1.90885 1.93373 3.15284 3.14118 -3.14009 0.00174 0.00198 -3.13937 3.14054 -0.00081 -1.05704 3.13885 1.05135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000012 0.001685 0.000663 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.698857e-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 1.0845 1.3918 1.4717 1.1727 1.2189 1.3437 1.4435 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 11 119.5594 120.3182 120.1224 124.5685 110.3348 125.0967 115.3803 110.2023 105.4207 110.2152 110.7943 109.3664 110.7918 -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 -1 180.6532 -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 -179.918 0.099 0.097 -179.886 179.9433 -0.0396 -60.4847 179.9171 -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 -0.0061002316 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylPropanoate 6.077700 1.897506 0.000000 1.084542 0.000000 1.391849 2.145423 0.000000 2.564550 3.236065 1.172742 0.000000 1.471732 2.225693 2.481783 3.544741 0.000000 2.384795 3.333393 2.868800 3.666517 1.218865 0.000000 2.312138 2.507148 3.609052 4.746647 1.343707 2.274755 0.000000 3.650308 3.949846 4.828914 5.899600 2.356254 2.680842 1.443484 0.000000 4.006524 4.435203 5.049395 6.044472 2.654099 2.674882 2.090029 1.093072 0.000000 4.336763 4.392354 5.626262 6.748046 3.233779 3.737860 2.026346 1.089179 1.796230 0.000000 4.006624 4.435574 5.049856 6.045242 2.653082 2.672333 2.090180 1.093062 1.783816 1.796194 0.000000 10.2084027 1.4052770 1.2449953 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 -359.984395548154 -359.984395548 1 0.7669 3.567344283094e+02 -1.367060761591e+03 3.871410927237e+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. 0.7669 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= 6.0777, EpsInf= 1.8975) 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 7.45D+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= 6.33D+01 2.65D+00. 33 vectors produced by pass 2 Test12= 1.24D-14 2.78D-09 XBig12= 2.39D+00 4.65D-01. 33 vectors produced by pass 3 Test12= 1.24D-14 2.78D-09 XBig12= 1.37D-02 2.27D-02. 33 vectors produced by pass 4 Test12= 1.24D-14 2.78D-09 XBig12= 1.07D-04 2.14D-03. 33 vectors produced by pass 5 Test12= 1.24D-14 2.78D-09 XBig12= 5.70D-07 9.44D-05. 24 vectors produced by pass 6 Test12= 1.24D-14 2.78D-09 XBig12= 1.69D-09 5.33D-06. 8 vectors produced by pass 7 Test12= 1.24D-14 2.78D-09 XBig12= 5.36D-12 3.30D-07. 2 vectors produced by pass 8 Test12= 1.24D-14 2.78D-09 XBig12= 1.85D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 232 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.620 8.227 52.615 2.590 0.851 31.753 111.904 18.736 76.854 3.222 1.685 38.914 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 0.08669 -0.01262 -0.04527 0.03612 -0.02727 0.01468 -0.00133 -0.00135 0.00140 0.00000 0.00140 97.46085 -56.40997 -50.89507 11.67148 -30.65224 -8.89909 0.80643 -1.51593 6.27399 0.00825 6.24191 34.77645 -20.12848 -18.16063 4.16468 -10.93748 -3.17542 0.28776 -0.54092 2.23872 0.00294 2.22727 32.50944 -18.81634 -16.97677 3.89319 -10.22449 -2.96842 0.26900 -0.50566 2.09278 0.00275 2.08208 1 2 3 4 5 6 7 8 9 10 11 -0.417681 -0.050425 0.125289 -0.384080 0.022667 -0.238092 -0.049534 0.002140 0.002863 0.003136 0.003101 -0.414335 0.056945 0.014234 -0.317482 0.028546 -0.230952 -0.064865 -0.003207 -0.001211 -0.001506 -0.001283 0.832016 -0.006520 -0.139523 0.701561 -0.051213 0.469044 0.114399 0.001067 -0.001653 -0.001631 -0.001818 1 2 3 4 5 6 7 8 9 10 11 0.000175 0.008857 0.061878 -0.037244 -0.011715 0.001125 -0.002064 -0.000051 -0.001077 0.000449 -0.001055 -0.046887 -0.001427 0.011414 -0.041190 0.002534 -0.026581 -0.006663 0.000029 0.001665 0.000195 -0.001351 -0.031172 0.001909 0.006143 -0.026730 0.001657 -0.018587 -0.004568 -0.000108 -0.000753 0.000022 0.000695 0.9761 0.2132 0.0419 -0.2141 0.9767 0.0164 -0.0374 -0.0249 0.999 -0.4197 -0.4149 0.8345 -56.314 -55.675 111.989 -20.094 -19.866 39.96 -18.784 -18.571 37.355 1 C 13 0.996 -0.0822 0.0353 -0.0375 -0.0248 0.999 0.0812 0.9963 0.0278 -0.0512 -0.0065 0.0577 -27.321 -3.476 30.797 -9.749 -1.24 10.989 -9.113 -1.159 10.273 2 H 1 -0.0372 -0.0249 0.999 -0.408 0.9129 0.0075 0.9122 0.4073 0.0441 -0.1401 -0.0134 0.1535 -18.8 -1.794 20.594 -6.708 -0.64 7.349 -6.271 -0.598 6.87 3 C 13 0.9106 0.4109 0.0439 -0.4116 0.9113 0.0074 -0.037 -0.0248 0.999 -0.4029 -0.3009 0.7037 -15.538 -11.604 27.142 -5.544 -4.141 9.685 -5.183 -3.871 9.054 4 N 14 -0.0384 -0.0263 0.9989 0.7873 0.6148 0.0465 -0.6153 0.7883 -0.0028 -0.0514 0.0137 0.0377 -6.891 1.834 5.057 -2.459 0.654 1.804 -2.299 0.612 1.687 5 C 13 0.9978 -0.0556 0.036 0.0546 0.9981 0.0286 -0.0375 -0.0265 0.9989 -0.2391 -0.2314 0.4705 17.302 16.746 -34.048 6.174 5.975 -12.149 5.771 5.586 -11.357 6 O 17 0.1423 0.9894 0.0304 0.989 -0.1434 0.0362 -0.0402 -0.0249 0.9989 -0.0653 -0.0495 0.1148 4.725 3.58 -8.306 1.686 1.278 -2.964 1.576 1.194 -2.77 7 O 17 0.0094 0.9996 0.0253 -0.0286 -0.025 0.9993 0.9995 -0.0102 0.0284 -0.0032 0.0011 0.0021 -0.431 0.143 0.287 -0.154 0.051 0.103 -0.144 0.048 0.096 8 C 13 -0.2041 0.3946 0.8959 0.3473 0.8848 -0.3106 0.9153 -0.2477 0.3177 -0.0024 -0.0014 0.0037 -1.261 -0.73 1.992 -0.45 -0.261 0.711 -0.421 -0.244 0.664 9 H 1 -0.0373 -0.0368 0.9986 -0.0968 0.9948 0.033 0.9946 0.0954 0.0407 -0.0016 -0.0015 0.0032 -0.874 -0.826 1.701 -0.312 -0.295 0.607 -0.292 -0.276 0.567 10 H 1 (Enter /mnt/data/applications/G09/g09/l716.exe) PT363.100S 2024-05-10T12:05:18.000 -10.25861 -10.24790 -1.12304 -1.03726 -0.93737 -0.81931 -0.73447 -0.60952 -0.54547 -0.53304 -0.49911 -0.47887 -0.44001 -0.42985 -0.39838 -0.39198 -0.37646 -0.35719 -0.32518 -0.30241 -0.27598 -0.00650 0.00203 0.08972 0.10430 0.11768 0.12932 0.15668 0.16933 0.20263 0.24417 0.29045 0.34728 0.38872 0.48179 0.50243 0.53244 0.54099 0.55261 0.57454 0.58942 0.60919 0.62686 0.64249 0.67519 0.71277 0.77120 0.78304 0.82775 0.84025 0.84216 0.84800 0.88455 0.92615 0.96178 0.96702 0.97448 1.01809 1.05537 1.08693 1.16958 1.24204 1.27372 1.34255 1.34789 1.39876 1.48863 1.50758 1.52073 1.55330 1.57855 1.60953 1.69292 1.74954 1.76745 1.80857 1.87761 1.90658 1.93711 1.94481 1.98778 2.00146 2.01720 2.08165 2.09605 2.10078 2.15206 2.28719 2.29782 2.38616 2.41589 2.60410 2.62773 2.65958 2.73983 2.78885 2.82811 2.91247 3.02926 3.15567 3.27964 3.91689 4.01875 4.04250 4.24415 4.30493 4.42949 4.58748 -19.21266 -19.15773 -14.36595 -10.34472 -10.26421 -10.26149 -10.24793 -1.12071 -1.03230 -0.92477 -0.79803 -0.73000 -0.60641 -0.54337 -0.52595 -0.49358 -0.47569 -0.43795 -0.41416 -0.38783 -0.37508 -0.36845 -0.35295 -0.31432 -0.29820 -0.15839 0.00374 0.00676 0.10728 0.11940 0.12052 0.13517 0.15676 0.17004 0.20705 0.24566 0.29148 0.35713 0.39470 0.49572 0.50411 0.53695 0.54019 0.55614 0.58048 0.59267 0.61148 0.64639 0.65242 0.67777 0.71450 0.77494 0.80405 0.83081 0.84311 0.84590 0.85032 0.88640 0.92730 0.96912 0.97249 0.97624 1.02685 1.06273 1.09173 1.17550 1.24417 1.29126 1.35038 1.35172 1.41180 1.49135 1.51182 1.52692 1.55842 1.58075 1.61191 1.69898 1.76129 1.78134 1.81203 1.89566 1.90958 1.95160 1.96079 1.98966 2.00626 2.03488 2.09282 2.10386 2.10735 2.15743 2.28862 2.29890 2.40707 2.42268 2.61032 2.63152 2.66095 2.74833 2.80299 2.82962 2.91467 3.02999 3.15789 3.28190 3.92195 4.02889 4.05579 4.24472 4.31011 4.43105 4.59368 1.75954178e+00 1.26336770e+00 9.93844344e-02 9.46196700e+01 8.22725981e+00 5.26154868e+01 2.59001028e+00 8.51455557e-01 3.17534303e+01 -5.4585 -0.0010 -0.0008 -0.0003 8.3662 14.2330 72.7571 135.0405 140.4543 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 72.7493 135.0402 140.4531 186.1698 286.0383 389.5517 431.7379 476.1369 576.1427 733.7746 755.9763 938.7347 993.9142 1110.9841 1182.4503 1204.9403 1233.1616 1408.5016 1489.7308 1505.0041 1512.1776 1740.5795 2188.2209 3077.4908 3155.7488 3196.3310 3236.8509 4.7655 7.1425 1.1068 3.2903 4.6255 6.4635 3.1788 9.0349 2.2481 5.6434 4.7624 5.7062 7.8577 2.1187 1.2725 1.9591 2.4497 2.4210 1.2326 1.0462 1.0522 10.8419 12.6212 1.0298 1.1082 1.1073 1.0889 0.0149 0.0767 0.0129 0.0672 0.2230 0.5779 0.3491 1.2068 0.4397 1.7903 1.6036 2.9627 4.5735 1.5407 1.0483 1.6758 2.1949 2.8298 1.6117 1.3962 1.4177 19.3528 35.6069 5.7466 6.5025 6.6655 6.7219 0.9802 1.9324 2.4885 15.8972 17.4766 16.6368 0.5975 0.5723 1.9411 18.3834 39.8671 3.3367 18.5061 25.1323 1.4978 182.6013 348.1410 144.3034 15.5260 10.8137 8.7784 219.4760 4.3687 24.3101 21.1435 16.3903 3.3779 0.01 0.01 -0.27 0.02 0.01 -0.48 0.00 0.00 0.02 -0.01 -0.01 0.31 0.01 0.01 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0.05975 10.20840 1.40528 1.24500 199528.7 104.67 194.29 202.08 267.86 411.54 560.48 621.17 685.05 828.94 1055.74 1087.68 1350.63 1430.02 1598.46 1701.28 1733.64 1774.24 2026.52 2143.39 2165.36 2175.68 2504.30 3148.36 4427.82 4540.41 4598.80 4657.10 0.075996 0.083356 0.084300 0.043499 -359.908399 -359.901040 -359.900095 -359.940896 52.307 24.159 85.873 0.000 0.000 1.377 0.889 2.981 39.659 0.889 2.981 27.289 50.529 18.198 17.547 1 0.599 1.967 4.078 2 0.613 1.918 2.873 3 0.615 1.913 2.798 4 0.632 1.859 2.266 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 0.981195e-20 -20.008245 -46.070686 0.886396e+15 14.947628 34.418185 0.626246e-33 -33.203255 -76.453320 1 0.283390e+01 0.452385 1.041655 2 0.150772e+01 0.178321 0.410600 3 0.144754e+01 0.160629 0.369862 4 0.107653e+01 0.032024 0.073739 5 0.669995e+00 -0.173928 -0.400485 6 0.461014e+00 -0.336286 -0.774327 7 0.403028e+00 -0.394665 -0.908750 8 0.352419e+00 -0.452941 -1.042934 9 0.265508e+00 -0.575923 -1.326111 0.565741e+02 1.752618 4.035551 1 0.337767e+01 0.528618 1.217187 2 0.208847e+01 0.319828 0.736430 3 0.203146e+01 0.307808 0.708753 4 0.168697e+01 0.227108 0.522937 5 0.133600e+01 0.125806 0.289679 6 0.118010e+01 0.071918 0.165598 7 0.114221e+01 0.057745 0.132963 8 0.111172e+01 0.045995 0.105907 9 0.106612e+01 0.027807 0.064028 0.200000e+01 0.301030 0.693147 0.381465e+08 7.581455 17.456946 0.205364e+06 5.312525 12.232541 Opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4723 3.2112 0.2526 5.5115 -43.6859 -40.8974 -38.2261 -4.1494 -0.2576 -0.2041 -2.7495 0.0391 2.7104 -4.1494 -0.2576 -0.2041 87.0168 7.8216 -0.6952 0.3399 6.7526 2.7389 4.3755 -1.8059 -0.0682 0.1834 -1055.0584 -141.1945 -41.1767 -22.6461 -21.2989 -4.2637 -1.3616 -16.9716 -1.6483 -181.1522 -162.1325 -31.1666 -1.1397 -5.7157 -1.9631 0 -359.9843955 0.766947 0. 0.750165 5.553E-9 1.654E-5 0.0759965 0.083356 C01 [X(C4H4N1O2)] 1.7595418 1.2633677 0.0993844 -0.0354028 0.1349095 0.0038941 0.231064 0.226348 0.0154462 0.0063145 0.0121332 -0.0531416 0.0513142 -0.0014458 -0.0040073 0.0199284 0.0837308 -0.0010505 -0.0037705 -0.0017432 0.1594124 -0.2282631 -0.1180728 -0.0209311 -0.1335158 -0.0078251 -0.0116253 -0.0211505 -0.0114154 0.2607874 -0.1037845 0.1244215 0.0126308 0.0941684 -0.2488976 0.0062978 0.0119148 0.0075147 -0.3627587 2.1971403 0.1855281 0.0745322 0.3159827 1.2875621 0.036464 0.0773968 0.0305058 0.4021241 -0.8304677 0.0793112 -0.0144569 -0.1030406 -1.0290879 -0.0212829 -0.0194932 -0.0130936 -0.4024986 -1.8822526 -0.2414491 -0.0670176 -0.2626964 -0.7090521 -0.0203317 -0.0672072 -0.019429 -0.3272445 0.9713632 -0.0737443 0.023263 -0.2351407 0.3530351 -0.008806 0.0190585 -0.0032473 0.337603 -0.0386209 -0.0223706 0.0378135 0.0793283 0.0279393 0.0801122 -0.0144204 0.0783586 -0.05027 -0.0647851 -0.052436 -0.0075039 -0.0899707 -0.0195525 -0.0062374 -0.0081405 -0.0047117 0.0947473 -0.036241 -0.0146518 -0.0382169 0.0838924 0.0357998 -0.0689865 0.0194976 -0.0748721 -0.0587607 94.61967|8.2272598|52.6154868|2.5900103|0.8514556|31.7534303 0.000006686 0.000019689 -0.000007024 -0.000008736 0.000000862 0.000005724 0.000048995 0.000017413 0.000001285 -0.000045194 -0.000029288 -0.000006844 0.000008966 -0.000034775 0.000006224 -0.000005363 0.000007422 -0.000010506 -0.000014669 0.000021748 0.000006233 0.000011820 -0.000015562 -0.000006634 -0.000002230 0.000003137 0.000003339 -0.000001393 0.000003956 0.000004323 0.000001119 0.000005398 0.000003880 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,.7879,-.0046;-.7717,1.868,.026;-2.129,.2091,-.0663;-3.1997,-.2665,-.1178;.3365,-.0622,.0193;.3222,-1.2806,-.0132;1.444,.6961,.0821;2.6907,-.0309,.1122;2.7278,-.6803,.9907;3.4686,.7299,.1606;2.7964,-.637,-.7913;