Gaussian 09 GINC-KIMIK2184 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=ethanol,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-176020.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p opt freq=noraman b3lyp 6-31g(d) scrf=(solvent=ethanol,pcm) nosymm e 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=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 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=4,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=4/2 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 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00460 0.02423 0.02950 0.05502 0.06350 0.08272 0.10227 0.10567 0.14257 0.15962 0.16031 0.16551 0.17942 0.24827 0.25047 0.26525 0.30316 0.34440 0.34548 0.34630 0.34933 0.39367 0.42209 0.57763 0.96572 1.24561 -1.61613252e-09 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 2.04930 2.63093 2.78148 2.21591 2.30507 2.53578 2.72924 2.06543 2.05791 2.06537 2.08759 2.10275 2.09285 2.17171 1.92725 2.18423 2.01578 1.92259 1.83973 1.92303 1.93345 1.91077 1.93347 3.14881 3.14109 -3.14039 0.00170 0.00215 -3.13894 3.13984 -0.00125 -1.05817 3.13850 1.05173 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00008 -0.00004 0.00032 0.00030 0.00036 0.00033 -0.00003 -0.00006 0.00014 0.00013 0.00013 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00004 -0.00006 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00004 0.00007 0.00010 0.00010 0.00001 0.00000 -0.00007 -0.00007 -0.00010 -0.00008 -0.00007 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00006 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00012 0.00003 0.00042 0.00040 0.00036 0.00034 -0.00010 -0.00013 0.00004 0.00005 0.00006 2.04929 2.63093 2.78148 2.21593 2.30506 2.53578 2.72927 2.06542 2.05791 2.06536 2.08760 2.10279 2.09279 2.17170 1.92724 2.18424 2.01576 1.92257 1.83972 1.92303 1.93345 1.91079 1.93348 3.14893 3.14111 -3.13997 0.00210 0.00251 -3.13860 3.13974 -0.00137 -1.05813 3.13856 1.05179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.000717 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.407017e-09 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 1.0844 1.3922 1.4719 1.1726 1.2198 1.3419 1.4443 1.093 1.089 1.0929 -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 11 119.6103 120.4785 119.9112 124.4299 110.423 125.1471 115.4956 110.1561 105.4088 110.1816 110.7785 109.4791 110.7798 -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 -1 180.4135 -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 -179.9313 0.0974 0.1232 -179.8481 179.8995 -0.0715 -60.6288 179.823 -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 Ethanol 24.852000 1.852593 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 -10.26251 -10.24663 -1.12526 -1.03842 -0.93822 -0.80434 -0.72958 -0.59693 -0.54001 -0.52475 -0.49805 -0.47935 -0.43810 -0.42477 -0.39819 -0.38971 -0.37572 -0.35965 -0.32441 -0.30241 -0.28367 -0.00189 0.00602 0.05315 0.10545 0.11993 0.13649 0.15790 0.17116 0.18031 0.22440 0.28728 0.32226 0.37283 0.48491 0.50275 0.52672 0.53380 0.55128 0.55577 0.58548 0.59632 0.62845 0.66098 0.68033 0.71488 0.73181 0.79310 0.81915 0.83232 0.84758 0.84870 0.87535 0.91888 0.93533 0.95750 0.97482 1.01639 1.06092 1.07384 1.15598 1.22252 1.24420 1.30678 1.38060 1.40131 1.48741 1.49896 1.50497 1.54174 1.58253 1.61689 1.64285 1.70663 1.77836 1.80657 1.87715 1.88181 1.91798 1.95809 1.98557 1.99152 1.99691 2.05917 2.08802 2.10425 2.13652 2.28491 2.28595 2.34209 2.40838 2.55133 2.63408 2.66279 2.71846 2.74193 2.80105 2.91195 3.00901 3.07887 3.21370 3.92717 3.95236 4.01750 4.21753 4.24678 4.39226 4.54473 -19.21307 -19.15949 -14.36445 -10.34814 -10.27417 -10.26490 -10.24663 -1.12341 -1.03488 -0.92865 -0.78398 -0.72263 -0.59438 -0.53719 -0.51771 -0.49353 -0.47620 -0.43550 -0.41237 -0.38926 -0.37470 -0.36921 -0.35652 -0.31641 -0.29826 -0.15612 0.00380 0.01174 0.07937 0.11055 0.12332 0.14325 0.15838 0.17165 0.18750 0.23044 0.28808 0.33129 0.37853 0.49767 0.50368 0.53155 0.54140 0.55701 0.57046 0.58643 0.59867 0.63253 0.66816 0.68324 0.71832 0.74742 0.80082 0.82500 0.83742 0.84994 0.85060 0.87792 0.92347 0.94020 0.96124 0.97965 1.02512 1.06711 1.07871 1.16458 1.22670 1.24796 1.32079 1.38458 1.41274 1.48999 1.50239 1.50787 1.54817 1.58524 1.62022 1.64967 1.71523 1.78811 1.81059 1.88701 1.89964 1.92745 1.96686 1.99125 1.99572 2.01254 2.08446 2.10318 2.10970 2.14227 2.28627 2.28711 2.35942 2.41422 2.55675 2.63519 2.66575 2.72671 2.75270 2.80338 2.91380 3.01051 3.08168 3.21645 3.93296 3.96161 4.02938 4.21931 4.24870 4.39301 4.55669 4.7332 3.3202 -0.3074 5.7898 -43.8249 -41.0549 -38.5558 -3.9773 2.4428 -0.3441 -2.6797 0.0903 2.5894 -3.9773 2.4428 -0.3441 89.2228 8.0219 0.1688 1.0414 7.2013 -5.0639 5.7528 -1.5311 1.0426 -0.8370 -1055.0599 -144.0357 -50.6332 -21.7130 30.8438 -1.4142 0.4338 0.1078 1.4863 -182.5107 -165.6020 -33.2865 4.6565 1.6393 -1.2858 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:-.8645,.7919,-.005;-.7736,1.872,.026;-2.1274,.2093,-.0663;-3.1947,-.2738,-.1173;.3361,-.0593,.0185;.3179,-1.2785,-.0145;1.4439,.6953,.0817;2.691,-.0326,.1126;2.7277,-.6796,.9927;3.4689,.7281,.1595;2.7959,-.6393,-.7904; 0.000000 1.084441 0.000000 1.392230 2.146225 0.000000 2.564823 3.238352 1.172610 0.000000 1.471897 2.227489 2.479617 3.539971 0.000000 2.384239 3.334533 2.862852 3.654963 1.219788 0.000000 2.312040 2.511040 3.607329 4.742976 1.341876 2.274435 0.000000 3.651675 3.954544 4.827804 5.895135 2.356883 2.683277 1.444253 0.000000 4.008017 4.438969 5.048159 6.039212 2.655819 2.679593 2.090053 1.092976 0.000000 4.336945 4.396047 5.624863 6.744191 3.233271 3.739696 2.026719 1.089001 1.795833 0.000000 4.007951 4.440157 5.048174 6.039426 2.653569 2.674188 2.090346 1.092945 1.784884 1.795822 0.000000 10.2008002 1.4074173 1.2465742 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 0.7631 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 0.17047 -0.01066 -0.03847 0.02735 -0.02151 0.00985 0.00349 -0.00070 0.00083 -0.00001 0.00142 191.64154 -47.65350 -43.24337 8.83727 -24.18635 -5.97039 -2.11664 -0.78809 3.72536 -0.04065 6.33878 68.38246 -17.00395 -15.43031 3.15336 -8.63029 -2.13039 -0.75527 -0.28121 1.32930 -0.01451 2.26183 63.92474 -15.89550 -14.42444 2.94779 -8.06770 -1.99151 -0.70604 -0.26288 1.24265 -0.01356 2.11439 1 2 3 4 5 6 7 8 9 10 11 -0.443205 -0.050547 0.092711 -0.212141 0.022884 -0.144208 -0.021865 0.004204 0.002279 0.003038 0.003120 -0.445163 0.055951 0.013748 -0.233758 0.022592 -0.163462 -0.055096 -0.003536 -0.000905 -0.001551 -0.001518 0.888368 -0.005404 -0.106459 0.445900 -0.045476 0.307670 0.076961 -0.000668 -0.001375 -0.001488 -0.001602 1 2 3 4 5 6 7 8 9 10 11 -0.005527 0.019384 0.050014 -0.005101 -0.016119 0.005688 0.002526 -0.001048 -0.001564 0.000330 -0.001130 0.090527 0.006142 -0.052466 0.242535 0.000807 -0.128407 -0.055930 -0.002346 0.002085 0.000846 -0.000521 -0.030974 0.015302 -0.019786 0.078883 0.010426 -0.011665 -0.014410 0.000701 -0.000911 0.000181 0.000564 0.85 0.5248 -0.0453 -0.5224 0.8509 0.0553 0.0676 -0.0233 0.9974 -0.4514 -0.4438 0.8952 -60.579 -59.551 120.13 -21.616 -21.249 42.866 -20.207 -19.864 40.071 1 C 13 0.9839 -0.163 -0.0727 0.0322 -0.2384 0.9706 0.1756 0.9574 0.2294 -0.0542 -0.009 0.0632 -28.925 -4.78 33.706 -10.321 -1.706 12.027 -9.648 -1.595 11.243 2 H 1 0.226 0.0594 0.9723 -0.4191 0.907 0.042 0.8794 0.417 -0.2299 -0.1199 -0.0103 0.1301 -16.084 -1.379 17.463 -5.739 -0.492 6.231 -5.365 -0.46 5.825 3 C 13 0.8532 0.4127 -0.3188 -0.4212 0.9058 0.0456 0.3076 0.0954 0.9467 -0.3052 -0.2274 0.5327 -11.772 -8.771 20.543 -4.201 -3.13 7.33 -3.927 -2.926 6.853 4 N 14 -0.0478 -0.1584 0.9862 0.7185 0.6805 0.1441 -0.6939 0.7155 0.0813 -0.0472 0.0078 0.0394 -6.332 1.044 5.288 -2.26 0.373 1.887 -2.112 0.348 1.764 5 C 13 0.9541 -0.1678 0.2479 0.1559 0.9855 0.0669 -0.2556 -0.0252 0.9665 -0.1786 -0.1634 0.3419 12.922 11.82 -24.742 4.611 4.218 -8.828 4.31 3.943 -8.253 6 O 17 0.2613 0.9422 0.2095 0.875 -0.3229 0.3606 -0.4074 -0.0891 0.9089 -0.0576 -0.0458 0.1034 4.168 3.317 -7.485 1.487 1.184 -2.671 1.39 1.107 -2.497 7 O 17 0.082 0.9834 -0.1618 0.3913 0.1176 0.9127 0.9166 -0.1381 -0.3751 -0.0037 -0.0016 0.0053 -0.502 -0.212 0.714 -0.179 -0.076 0.255 -0.167 -0.071 0.238 8 C 13 -0.3427 0.2056 0.9167 0.4034 0.9134 -0.0541 0.8484 -0.3512 0.396 -0.0024 -0.0015 0.0039 -1.258 -0.822 2.081 -0.449 -0.293 0.743 -0.42 -0.274 0.694 9 H 1 -0.0977 -0.6077 0.7881 -0.1678 0.7906 0.5888 0.981 0.0747 0.1793 -0.0017 -0.0015 0.0032 -0.924 -0.793 1.717 -0.33 -0.283 0.613 -0.308 -0.264 0.573 10 H 1 1.86219296e+00 1.30625844e+00 -1.20948169e-01 1 2 3 4 5 6 7 8 9 10 11 6 1 6 7 6 8 8 6 1 1 1 -0.002266345 -0.032513717 0.034182729 -0.009522626 -0.001270060 -0.008593148 0.049339421 0.028233872 -0.016528245 -0.015135815 -0.007737518 0.002246276 -0.015182047 0.013965022 -0.007701502 -0.005873150 -0.005432835 -0.001713921 -0.001652368 0.005138879 -0.002988497 -0.000114842 0.000310775 0.000647509 0.000097283 -0.000042060 0.000069253 -0.000092999 -0.000117674 0.000017695 0.000403487 -0.000534683 0.000361850 0.049339421 0.014340647 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7656 0.7665 0.7676 0.7669 0.7669 0.7666 0.7668 0.7667 0.7667 0.7667 0.7667 open 1 1 1 -359.986112872412 -359.986113300454 -0.000000428042 -359.986113306740 -0.000000006286 -359.986113309076 -0.000000002336 -359.986113309831 -0.000000000754 -359.986113309892 -0.000000000062 -359.986113309932 -0.000000000039 -359.986113309937 -0.000000000006 -359.986113309939 -0.000000000002 -359.986113310 9 0.7667 3.567314751051e+02 -1.367157044366e+03 3.871886125259e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=46274613. 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. 0.7667 (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 0.08690 -0.01266 -0.04513 0.03593 -0.02716 0.01451 -0.00108 -0.00137 0.00144 0.00000 0.00142 97.69295 -56.57267 -50.73547 11.61023 -30.52876 -8.79310 0.65684 -1.53823 6.42547 0.00568 6.35770 34.85927 -20.18654 -18.10368 4.14282 -10.89342 -3.13760 0.23438 -0.54888 2.29277 0.00203 2.26859 32.58686 -18.87061 -16.92353 3.87276 -10.18330 -2.93306 0.21910 -0.51310 2.14331 0.00189 2.12070 1 2 3 4 5 6 7 8 9 10 11 -0.419302 -0.050566 0.123933 -0.379541 0.022391 -0.234966 -0.051390 0.002113 0.002845 0.003167 0.003088 -0.416115 0.057188 0.014842 -0.315027 0.027811 -0.227592 -0.066762 -0.003241 -0.001198 -0.001524 -0.001269 0.835417 -0.006622 -0.138775 0.694568 -0.050202 0.462558 0.118151 0.001128 -0.001646 -0.001643 -0.001819 1 2 3 4 5 6 7 8 9 10 11 0.000198 0.008732 0.061945 -0.037222 -0.011657 0.001085 -0.002043 -0.000101 -0.001108 0.000442 -0.001090 -0.046666 -0.001414 0.011220 -0.040143 0.002469 -0.026432 -0.007049 0.000024 0.001666 0.000196 -0.001349 -0.031702 0.001939 0.006144 -0.026645 0.001661 -0.018456 -0.004718 -0.000110 -0.000778 0.000022 0.000716 0.9746 0.2198 0.0417 -0.2207 0.9752 0.0165 -0.0371 -0.0253 0.999 -0.4213 -0.4167 0.838 -56.528 -55.917 112.445 -20.171 -19.952 40.123 -18.856 -18.652 37.508 1 C 13 0.9961 -0.0808 0.035 -0.0372 -0.0253 0.999 0.0798 0.9964 0.0282 -0.0513 -0.0066 0.0579 -27.384 -3.531 30.915 -9.771 -1.26 11.031 -9.134 -1.178 10.312 2 H 1 -0.0367 -0.0251 0.999 -0.4123 0.911 0.0077 0.9103 0.4116 0.0438 -0.1393 -0.0131 0.1525 -18.698 -1.764 20.462 -6.672 -0.629 7.301 -6.237 -0.588 6.825 3 C 13 0.9074 0.418 0.0435 -0.4186 0.9081 0.0074 -0.0364 -0.025 0.999 -0.3986 -0.2981 0.6967 -15.374 -11.497 26.87 -5.486 -4.102 9.588 -5.128 -3.835 8.963 4 N 14 -0.0382 -0.0269 0.9989 0.7819 0.6216 0.0467 -0.6222 0.7829 -0.0027 -0.0503 0.0133 0.0371 -6.755 1.781 4.974 -2.41 0.636 1.775 -2.253 0.594 1.659 5 C 13 0.9981 -0.0489 0.0365 0.0478 0.9984 0.0285 -0.0378 -0.0267 0.9989 -0.236 -0.2281 0.4641 17.076 16.503 -33.578 6.093 5.889 -11.982 5.696 5.505 -11.201 6 O 17 0.1415 0.9895 0.0306 0.9891 -0.1426 0.0372 -0.0411 -0.025 0.9988 -0.0672 -0.0514 0.1186 4.863 3.716 -8.579 1.735 1.326 -3.061 1.622 1.24 -2.862 7 O 17 0.0187 0.9995 0.0251 -0.0271 -0.0246 0.9993 0.9995 -0.0194 0.0267 -0.0032 0.0011 0.0021 -0.435 0.152 0.284 -0.155 0.054 0.101 -0.145 0.051 0.095 8 C 13 -0.1993 0.4043 0.8927 0.3569 0.8783 -0.3181 0.9126 -0.2552 0.3193 -0.0024 -0.0014 0.0037 -1.265 -0.729 1.994 -0.451 -0.26 0.712 -0.422 -0.243 0.665 9 H 1 -0.0366 -0.0441 0.9984 -0.0946 0.9947 0.0405 0.9948 0.0929 0.0406 -0.0017 -0.0016 0.0032 -0.881 -0.835 1.716 -0.314 -0.298 0.612 -0.294 -0.279 0.572 10 H 1 PT1809.200S 2024-05-10T12:05:07.000 -10.25972 -10.24601 -1.12268 -1.03683 -0.93816 -0.81881 -0.73347 -0.60844 -0.54477 -0.53232 -0.49821 -0.47889 -0.43884 -0.42912 -0.40017 -0.39224 -0.37525 -0.35806 -0.32462 -0.30267 -0.27577 -0.00650 0.00157 0.08936 0.10604 0.11971 0.13166 0.15938 0.17133 0.20249 0.24475 0.29140 0.34741 0.38931 0.48266 0.50392 0.53428 0.54126 0.55264 0.57454 0.58979 0.60840 0.62800 0.64032 0.67481 0.71390 0.76983 0.78134 0.82895 0.84140 0.84422 0.84740 0.88538 0.92775 0.96180 0.96622 0.97516 1.01798 1.05579 1.08779 1.17050 1.24279 1.27392 1.34280 1.34861 1.39871 1.48872 1.50721 1.52087 1.55205 1.57943 1.60974 1.69233 1.74886 1.76724 1.80914 1.87702 1.90694 1.93739 1.94453 1.98777 2.00187 2.01697 2.08270 2.09610 2.10217 2.15294 2.28751 2.29915 2.38567 2.41675 2.60431 2.62795 2.66098 2.73859 2.78775 2.82783 2.91137 3.02990 3.15498 3.27926 3.91677 4.01694 4.04384 4.24522 4.30579 4.42727 4.58668 -19.21208 -19.15768 -14.36659 -10.34472 -10.26363 -10.26254 -10.24603 -1.12033 -1.03192 -0.92576 -0.79739 -0.72904 -0.60527 -0.54265 -0.52519 -0.49254 -0.47567 -0.43678 -0.41333 -0.38974 -0.37390 -0.36916 -0.35386 -0.31378 -0.29850 -0.15805 0.00323 0.00663 0.10907 0.12031 0.12125 0.13778 0.15947 0.17202 0.20687 0.24627 0.29243 0.35741 0.39522 0.49652 0.50558 0.53853 0.54046 0.55617 0.58055 0.59364 0.61068 0.64419 0.65355 0.67739 0.71562 0.77349 0.80213 0.83184 0.84517 0.84783 0.84913 0.88729 0.92894 0.96918 0.97167 0.97688 1.02671 1.06303 1.09266 1.17650 1.24491 1.29156 1.35110 1.35210 1.41166 1.49147 1.51142 1.52694 1.55719 1.58164 1.61209 1.69820 1.76070 1.78104 1.81261 1.89492 1.91000 1.95125 1.96118 1.98966 2.00659 2.03483 2.09311 2.10515 2.10809 2.15842 2.28894 2.30022 2.40661 2.42362 2.61073 2.63171 2.66239 2.74697 2.80189 2.82936 2.91353 3.03064 3.15719 3.28152 3.92186 4.02704 4.05721 4.24581 4.31089 4.42878 4.59297 1.82493548e+00 1.33038897e+00 1.04063315e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6385 3.3815 0.2645 5.7463 -43.8688 -40.8775 -38.2039 -4.3073 -0.2625 -0.2107 -2.8854 0.1059 2.7795 -4.3073 -0.2625 -0.2107 89.2793 8.3280 -0.6494 0.3935 7.3652 2.8335 4.4686 -1.7323 -0.0456 0.1990 -1056.3884 -141.0734 -41.1221 -24.2244 -21.3399 -4.8790 -1.3887 -16.9462 -1.6802 -181.0859 -161.9598 -31.1809 -1.1874 -5.7231 -2.1319 0 -359.9861133 0.766677 0. 0.75016 5.932E-9 7.457E-6 -2.1452278,0.078735,2.0664929,-3.2024077,-0.1951708,-0.1566337 C01 [X(C4H4N1O2)] 1.8249355 1.330389 0.1040633 0.000001521 0.000009415 0.000002333 -0.000006010 -0.000002408 0.000000419 0.000020435 -0.000008455 -0.000000293 -0.000013797 -0.000007307 -0.000009711 -0.000003437 -0.000015301 0.000001886 0.000000274 0.000004646 -0.000009251 -0.000007819 0.000012203 0.000000592 0.000009430 -0.000006801 0.000004298 -0.000001388 0.000001298 0.000000947 -0.000001417 0.000004738 0.000006878 0.000002206 0.000007972 0.000001903 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:-.8645,.7919,-.005;-.7736,1.872,.026;-2.1274,.2093,-.0663;-3.1947,-.2738,-.1173;.3361,-.0593,.0185;.3179,-1.2785,-.0145;1.4439,.6953,.0817;2.691,-.0326,.1126;2.7277,-.6796,.9927;3.4689,.7281,.1595;2.7959,-.6393,-.7904; Gaussian 09 GINC-KIMIK2184 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:-.8645,.7919,-.005;-.7736,1.872,.026;-2.1274,.2093,-.0663;-3.1947,-.2738,-.1173;.3361,-.0593,.0185;.3179,-1.2785,-.0145;1.4439,.6953,.0817;2.691,-.0326,.1126;2.7277,-.6796,.9927;3.4689,.7281,.1595;2.7959,-.6393,-.7904; 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-176021.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 1.0844 1.3922 1.4719 1.1726 1.2198 1.3419 1.4443 1.093 1.089 1.0929 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 11 119.6103 120.4785 119.9112 124.4299 110.423 125.1471 115.4956 110.1561 105.4088 110.1816 110.7785 109.4791 110.7798 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 -2 180.4135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9709 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 -179.9313 0.0974 0.1232 -179.8481 179.8995 -0.0715 -60.6288 179.823 60.2599 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. 0.00274 0.00494 0.02120 0.02786 0.06203 0.06530 0.08207 0.08500 0.08708 0.11139 0.13034 0.14223 0.18866 0.19040 0.19758 0.23781 0.24282 0.34409 0.34441 0.34927 0.35627 0.36998 0.37070 0.41197 0.48132 0.83197 1.13086 Angle between quadratic step and forces= 70.83 degrees. 1 2 0.00025481 0.00000003 0.00000002 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 2.04930 2.63093 2.78148 2.21591 2.30507 2.53578 2.72924 2.06543 2.05791 2.06537 2.08759 2.10275 2.09285 2.17171 1.92725 2.18423 2.01578 1.92259 1.83973 1.92303 1.93345 1.91077 1.93347 3.14881 3.14109 -3.14039 0.00170 0.00215 -3.13894 3.13984 -0.00125 -1.05817 3.13850 1.05173 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00007 -0.00006 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00011 0.00002 0.00042 0.00040 0.00034 0.00031 -0.00013 -0.00015 0.00012 0.00013 0.00013 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00007 -0.00006 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00011 0.00002 0.00042 0.00040 0.00034 0.00031 -0.00013 -0.00015 0.00012 0.00013 0.00013 2.04929 2.63093 2.78148 2.21592 2.30506 2.53579 2.72929 2.06542 2.05791 2.06536 2.08759 2.10282 2.09278 2.17170 1.92725 2.18424 2.01576 1.92257 1.83972 1.92302 1.93346 1.91079 1.93348 3.14892 3.14111 -3.13997 0.00210 0.00249 -3.13863 3.13971 -0.00140 -1.05805 3.13863 1.05187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.000744 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.528222e-09 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 1.0844 1.3922 1.4719 1.1726 1.2198 1.3419 1.4443 1.093 1.089 1.0929 -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 11 119.6103 120.4785 119.9112 124.4299 110.423 125.1471 115.4956 110.1561 105.4088 110.1816 110.7785 109.4791 110.7798 -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 -1 180.4135 -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 -179.9313 0.0974 0.1232 -179.8481 179.8995 -0.0715 -60.6288 179.823 -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 -0.0061014816 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.084441 0.000000 1.392230 2.146225 0.000000 2.564823 3.238352 1.172610 0.000000 1.471897 2.227489 2.479617 3.539971 0.000000 2.384239 3.334533 2.862852 3.654963 1.219788 0.000000 2.312040 2.511040 3.607329 4.742976 1.341876 2.274435 0.000000 3.651675 3.954544 4.827804 5.895135 2.356883 2.683277 1.444253 0.000000 4.008017 4.438969 5.048159 6.039212 2.655819 2.679593 2.090053 1.092976 0.000000 4.336945 4.396047 5.624863 6.744191 3.233271 3.739696 2.026719 1.089001 1.795833 0.000000 4.007951 4.440157 5.048174 6.039426 2.653569 2.674188 2.090346 1.092945 1.784884 1.795822 0.000000 10.2008002 1.4074173 1.2465742 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 -359.986113309937 -359.986113310 1 0.7667 3.567314745499e+02 -1.367157045785e+03 3.871886144996e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=46274613. 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. 0.7667 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= 24.8520, EpsInf= 1.8526) 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=46005710. 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= 1.61D+02 7.36D+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= 6.10D+01 2.59D+00. 33 vectors produced by pass 2 Test12= 1.24D-14 2.78D-09 XBig12= 2.33D+00 4.71D-01. 33 vectors produced by pass 3 Test12= 1.24D-14 2.78D-09 XBig12= 1.38D-02 2.20D-02. 33 vectors produced by pass 4 Test12= 1.24D-14 2.78D-09 XBig12= 1.03D-04 2.12D-03. 33 vectors produced by pass 5 Test12= 1.24D-14 2.78D-09 XBig12= 5.22D-07 7.62D-05. 24 vectors produced by pass 6 Test12= 1.24D-14 2.78D-09 XBig12= 1.55D-09 4.94D-06. 7 vectors produced by pass 7 Test12= 1.24D-14 2.78D-09 XBig12= 5.37D-12 3.41D-07. 2 vectors produced by pass 8 Test12= 1.24D-14 2.78D-09 XBig12= 1.81D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 231 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.307 8.968 54.905 2.663 0.910 32.909 111.491 18.980 76.807 3.201 1.696 38.879 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 0.08690 -0.01266 -0.04513 0.03593 -0.02716 0.01451 -0.00108 -0.00137 0.00144 0.00000 0.00142 97.69294 -56.57267 -50.73549 11.61024 -30.52875 -8.79309 0.65684 -1.53823 6.42547 0.00568 6.35771 34.85927 -20.18654 -18.10368 4.14282 -10.89342 -3.13759 0.23438 -0.54888 2.29277 0.00203 2.26859 32.58686 -18.87061 -16.92354 3.87276 -10.18330 -2.93306 0.21910 -0.51310 2.14331 0.00189 2.12070 1 2 3 4 5 6 7 8 9 10 11 -0.419302 -0.050566 0.123933 -0.379542 0.022391 -0.234966 -0.051390 0.002113 0.002845 0.003167 0.003088 -0.416115 0.057188 0.014842 -0.315027 0.027811 -0.227592 -0.066762 -0.003241 -0.001198 -0.001524 -0.001269 0.835417 -0.006622 -0.138775 0.694568 -0.050202 0.462557 0.118151 0.001128 -0.001646 -0.001643 -0.001819 1 2 3 4 5 6 7 8 9 10 11 0.000198 0.008732 0.061945 -0.037222 -0.011657 0.001085 -0.002043 -0.000101 -0.001108 0.000442 -0.001090 -0.046666 -0.001415 0.011220 -0.040143 0.002469 -0.026433 -0.007049 0.000024 0.001666 0.000196 -0.001349 -0.031702 0.001939 0.006144 -0.026646 0.001661 -0.018456 -0.004718 -0.000110 -0.000778 0.000022 0.000716 0.9746 0.2198 0.0417 -0.2207 0.9752 0.0165 -0.0371 -0.0253 0.999 -0.4213 -0.4167 0.838 -56.528 -55.916 112.445 -20.171 -19.952 40.123 -18.856 -18.652 37.508 1 C 13 0.9961 -0.0808 0.035 -0.0372 -0.0253 0.999 0.0798 0.9964 0.0282 -0.0513 -0.0066 0.0579 -27.384 -3.531 30.915 -9.771 -1.26 11.031 -9.134 -1.178 10.312 2 H 1 -0.0367 -0.0251 0.999 -0.4123 0.911 0.0077 0.9103 0.4116 0.0438 -0.1393 -0.0131 0.1525 -18.698 -1.764 20.462 -6.672 -0.629 7.301 -6.237 -0.588 6.825 3 C 13 0.9074 0.418 0.0435 -0.4186 0.9081 0.0074 -0.0364 -0.025 0.999 -0.3986 -0.2981 0.6967 -15.374 -11.497 26.87 -5.486 -4.102 9.588 -5.128 -3.835 8.963 4 N 14 -0.0382 -0.0269 0.9989 0.7819 0.6216 0.0467 -0.6222 0.7829 -0.0027 -0.0503 0.0133 0.0371 -6.755 1.781 4.974 -2.41 0.636 1.775 -2.253 0.594 1.659 5 C 13 0.9981 -0.0489 0.0365 0.0478 0.9984 0.0285 -0.0378 -0.0267 0.9989 -0.236 -0.2281 0.4641 17.076 16.503 -33.578 6.093 5.889 -11.982 5.696 5.505 -11.201 6 O 17 0.1415 0.9895 0.0306 0.9891 -0.1426 0.0372 -0.0411 -0.025 0.9988 -0.0672 -0.0514 0.1186 4.863 3.716 -8.579 1.735 1.326 -3.061 1.622 1.24 -2.862 7 O 17 0.0187 0.9995 0.0251 -0.0271 -0.0246 0.9993 0.9995 -0.0194 0.0267 -0.0032 0.0011 0.0021 -0.435 0.152 0.284 -0.155 0.054 0.101 -0.145 0.051 0.095 8 C 13 -0.1993 0.4043 0.8927 0.3569 0.8783 -0.3181 0.9126 -0.2552 0.3193 -0.0024 -0.0014 0.0037 -1.265 -0.729 1.994 -0.451 -0.26 0.712 -0.422 -0.243 0.665 9 H 1 -0.0366 -0.0441 0.9984 -0.0946 0.9947 0.0405 0.9948 0.0929 0.0406 -0.0017 -0.0016 0.0032 -0.881 -0.835 1.716 -0.314 -0.298 0.612 -0.294 -0.279 0.572 10 H 1 (Enter /mnt/data/applications/G09/g09/l716.exe) PT355.600S 2024-05-10T12:05:22.000 -10.25972 -10.24601 -1.12268 -1.03683 -0.93816 -0.81881 -0.73347 -0.60844 -0.54477 -0.53232 -0.49821 -0.47889 -0.43884 -0.42912 -0.40017 -0.39224 -0.37525 -0.35806 -0.32462 -0.30267 -0.27577 -0.00650 0.00157 0.08936 0.10604 0.11971 0.13166 0.15938 0.17133 0.20249 0.24475 0.29140 0.34741 0.38931 0.48266 0.50392 0.53428 0.54126 0.55264 0.57454 0.58979 0.60840 0.62800 0.64032 0.67481 0.71390 0.76983 0.78134 0.82895 0.84140 0.84422 0.84740 0.88538 0.92775 0.96180 0.96622 0.97516 1.01798 1.05579 1.08779 1.17050 1.24279 1.27392 1.34280 1.34861 1.39871 1.48872 1.50721 1.52087 1.55205 1.57943 1.60974 1.69233 1.74886 1.76724 1.80914 1.87702 1.90694 1.93739 1.94453 1.98777 2.00187 2.01697 2.08270 2.09610 2.10217 2.15294 2.28751 2.29915 2.38567 2.41675 2.60431 2.62795 2.66098 2.73859 2.78775 2.82783 2.91137 3.02990 3.15498 3.27926 3.91677 4.01694 4.04384 4.24522 4.30579 4.42727 4.58668 -19.21208 -19.15768 -14.36659 -10.34472 -10.26363 -10.26254 -10.24603 -1.12033 -1.03192 -0.92576 -0.79739 -0.72904 -0.60527 -0.54265 -0.52519 -0.49254 -0.47567 -0.43678 -0.41333 -0.38974 -0.37390 -0.36916 -0.35386 -0.31378 -0.29850 -0.15805 0.00323 0.00663 0.10907 0.12031 0.12125 0.13778 0.15947 0.17202 0.20687 0.24627 0.29243 0.35741 0.39522 0.49652 0.50558 0.53853 0.54046 0.55617 0.58055 0.59364 0.61068 0.64419 0.65355 0.67739 0.71562 0.77349 0.80213 0.83184 0.84517 0.84783 0.84913 0.88729 0.92894 0.96918 0.97167 0.97688 1.02671 1.06303 1.09266 1.17650 1.24491 1.29156 1.35110 1.35210 1.41166 1.49147 1.51142 1.52694 1.55719 1.58164 1.61209 1.69820 1.76070 1.78104 1.81261 1.89492 1.91000 1.95125 1.96118 1.98966 2.00659 2.03483 2.09311 2.10515 2.10809 2.15842 2.28894 2.30022 2.40661 2.42362 2.61073 2.63171 2.66239 2.74697 2.80189 2.82936 2.91353 3.03064 3.15719 3.28152 3.92186 4.02704 4.05721 4.24581 4.31089 4.42878 4.59297 1.82493532e+00 1.33038885e+00 1.04063353e-01 9.73073430e+01 8.96814208e+00 5.49049458e+01 2.66291067e+00 9.10324781e-01 3.29085370e+01 -7.3710 -0.0014 -0.0013 -0.0010 7.5780 15.8810 72.5686 135.2516 141.3347 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 72.5550 135.2501 141.3335 185.9873 285.5161 389.4544 432.6379 477.2840 576.4159 734.0521 755.7186 938.7425 992.1937 1109.3350 1181.9281 1204.9829 1233.8546 1406.8379 1488.9824 1503.2767 1509.9387 1735.7868 2189.9632 3078.4278 3157.0949 3198.4190 3238.8414 4.7694 7.0905 1.1078 3.2879 4.6364 6.4501 3.1591 9.0567 2.2572 5.6475 4.7795 5.7185 7.8308 2.1294 1.2721 1.9096 2.5118 2.4163 1.2343 1.0461 1.0531 10.8030 12.6210 1.0299 1.1083 1.1073 1.0891 0.0148 0.0764 0.0130 0.0670 0.2227 0.5764 0.3484 1.2156 0.4419 1.7929 1.6082 2.9691 4.5420 1.5440 1.0470 1.6336 2.2531 2.8177 1.6123 1.3928 1.4146 19.1772 35.6629 5.7503 6.5088 6.6737 6.7312 1.0804 2.1644 2.7471 17.0814 19.0394 17.7174 0.6461 0.7279 2.0119 19.7126 43.0868 4.3404 19.6900 26.7768 1.6209 177.7569 379.1824 155.4180 17.0714 11.6913 9.4740 245.2259 2.5759 24.9177 22.8227 16.9967 4.4778 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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0.05983 10.20080 1.40742 1.24657 199506.1 104.39 194.59 203.35 267.59 410.79 560.34 622.47 686.70 829.33 1056.14 1087.31 1350.64 1427.54 1596.08 1700.53 1733.70 1775.24 2024.12 2142.31 2162.88 2172.46 2497.41 3150.86 4429.17 4542.35 4601.81 4659.96 0.075988 0.083346 0.084290 0.043494 -359.910125 -359.902768 -359.901824 -359.942619 52.300 24.160 85.861 0.000 0.000 1.377 0.889 2.981 39.659 0.889 2.981 27.287 50.523 18.199 17.538 1 0.599 1.967 4.083 2 0.613 1.918 2.870 3 0.615 1.912 2.786 4 0.632 1.859 2.267 5 0.683 1.701 1.500 6 0.757 1.493 1.002 7 0.794 1.399 0.850 8 0.834 1.300 0.717 9 0.933 1.082 0.492 0.986328e-20 -20.005979 -46.065469 0.882940e+15 14.945931 34.414278 0.630166e-33 -33.200545 -76.447080 1 0.284157e+01 0.453558 1.044356 2 0.150530e+01 0.177623 0.408992 3 0.143818e+01 0.157812 0.363375 4 0.107765e+01 0.032479 0.074785 5 0.671409e+00 -0.173013 -0.398377 6 0.461161e+00 -0.336147 -0.774008 7 0.401906e+00 -0.395876 -0.911538 8 0.351228e+00 -0.454410 -1.046319 9 0.265310e+00 -0.576247 -1.326857 0.564111e+02 1.751365 4.032666 1 0.338522e+01 0.529587 1.219420 2 0.208617e+01 0.319349 0.735329 3 0.202261e+01 0.305913 0.704390 4 0.168800e+01 0.227371 0.523542 5 0.133713e+01 0.126174 0.290527 6 0.118020e+01 0.071955 0.165682 7 0.114150e+01 0.057478 0.132347 8 0.111103e+01 0.045727 0.105290 9 0.106603e+01 0.027769 0.063941 0.200000e+01 0.301030 0.693147 0.381465e+08 7.581455 17.456946 0.205155e+06 5.312081 12.231519 Opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6385 3.3815 0.2645 5.7463 -43.8688 -40.8775 -38.2039 -4.3073 -0.2625 -0.2107 -2.8854 0.1059 2.7795 -4.3073 -0.2625 -0.2107 89.2793 8.3280 -0.6494 0.3935 7.3652 2.8335 4.4686 -1.7323 -0.0456 0.1990 -1056.3884 -141.0734 -41.1221 -24.2244 -21.3399 -4.8790 -1.3887 -16.9462 -1.6802 -181.0859 -161.9598 -31.1809 -1.1874 -5.7231 -2.1319 0 -359.9861133 0.766677 0. 0.75016 2.179E-9 7.462E-6 0.0759878 0.0833456 C01 [X(C4H4N1O2)] 1.8249353 1.3303889 0.1040634 -0.0455068 0.1392395 0.0036352 0.2378355 0.2286621 0.0156833 0.0060341 0.0121687 -0.052668 0.0542123 -0.0002498 -0.0040992 0.0216859 0.0931084 -0.0009129 -0.0037807 -0.0015481 0.1652251 -0.1860617 -0.1161154 -0.019574 -0.1201788 -0.0015375 -0.0111458 -0.0194101 -0.0113647 0.2710382 -0.1428596 0.1230003 0.0115429 0.0818154 -0.2664419 0.0057288 0.0105984 0.0073448 -0.378281 2.2627169 0.2049267 0.0774882 0.3250203 1.3620358 0.0389529 0.0789626 0.0328978 0.4209775 -0.8581596 0.0760208 -0.0150246 -0.1105984 -1.0878371 -0.0229097 -0.0199409 -0.0141669 -0.42146 -1.9314068 -0.2571333 -0.0695845 -0.2719203 -0.738056 -0.0213405 -0.0690049 -0.0203635 -0.3389403 0.9901352 -0.0794771 0.0237709 -0.2397266 0.3636438 -0.0093007 0.0192776 -0.0035426 0.349419 -0.0407706 -0.0224831 0.0394624 0.0807539 0.0294155 0.083303 -0.0140614 0.0822198 -0.0521696 -0.0643355 -0.0534431 -0.0076058 -0.0902326 -0.0201944 -0.0060428 -0.0080441 -0.0044697 0.0980229 -0.0379638 -0.0142857 -0.0400116 0.0855457 0.0372013 -0.0720156 0.0193695 -0.0791756 -0.0611636 97.307343|8.9681421|54.9049458|2.6629107|0.9103248|32.908537 0.000001522 0.000009410 0.000002338 -0.000006012 -0.000002415 0.000000414 0.000020458 -0.000008440 -0.000000287 -0.000013801 -0.000007314 -0.000009715 -0.000003465 -0.000015329 0.000001882 0.000000280 0.000004664 -0.000009250 -0.000007823 0.000012227 0.000000593 0.000009425 -0.000006803 0.000004296 -0.000001384 0.000001293 0.000000953 -0.000001409 0.000004742 0.000006877 0.000002209 0.000007965 0.000001899 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:-.8645,.7919,-.005;-.7736,1.872,.026;-2.1274,.2093,-.0663;-3.1947,-.2738,-.1173;.3361,-.0593,.0185;.3179,-1.2785,-.0145;1.4439,.6953,.0817;2.691,-.0326,.1126;2.7277,-.6796,.9927;3.4689,.7281,.1595;2.7959,-.6393,-.7904;