Gaussian 16 GINC-N7430 HUILINGS Title Card Required ES64L-G16RevA.03 11-Mar-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 12 12 22 22 114 (5D, 7F) def2SVP 30 30 30 30 30 30 30 30 30 C1[X(C5H6O)] C1[X(C5H6O)] C1[X(C5H6O)] C1[X(C5H6O)] C1[X(C5H6O)] C1[X(C5H6O)] C1[X(C5H6O)] C1[X(C5H6O)] C1[X(C5H6O)] RwB97XD def2SVP FOpt #popt freq wb97xd def2svp 76.0529 0 1 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11/rA:12nC0C0C0C0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;/rC:1.2522,.5035,.425;1.2041,-.8482,-.2711;.0132,-1.3932,-.0904;-1.1715,-.8987,.222;.0539,1.3127,-.1595;1.9244,-1.1282,-1.0444;1.1465,.3972,1.5153;2.1933,1.0412,.235;-1.9003,-1.3725,.885;.3189,1.5912,-1.1911;-.0493,2.2569,.3979;-1.322,.5716,-.1645; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/7907216.1.pod_smp.q/Gau-19496.inp" -scrdir="/work/7907216.1.pod_smp.q/" nproc=8 mem=16GB #p opt freq wb97xd def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 1 1 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 1 1 1 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 3 4 4 5 5 5 2 5 7 8 3 6 4 9 12 10 11 12 1.5212 1.5596 1.1006 1.1004 1.3221 1.0933 1.3212 1.0932 1.5277 1.1009 1.1013 1.5628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 2 5 5 7 1 1 3 2 3 3 9 1 1 1 10 10 11 4 1 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 12 5 7 8 7 8 8 3 6 6 4 9 12 12 10 11 12 11 12 12 5 105.3831 111.3739 112.4736 110.3394 109.8097 107.479 109.4043 122.0317 125.7726 133.2952 125.374 112.8744 120.3256 107.31 109.0973 115.5716 106.254 109.1987 109.005 111.643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 5 5 7 7 8 8 2 2 2 7 7 7 8 8 8 1 6 2 2 3 9 1 10 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 4 4 12 12 12 12 12 3 6 3 6 3 6 10 11 12 10 11 12 10 11 12 4 4 9 12 5 5 4 4 4 -55.493 106.5805 64.1635 -133.7629 -175.1094 -13.0359 -72.6004 172.6815 49.4713 167.0603 52.3422 -70.868 48.7657 -65.9524 170.8374 21.1474 -140.0923 -141.5856 24.7306 -28.2246 138.8625 -8.5807 112.4769 -131.8396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 120 A 114 A 192 120 217.7583050257 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 8 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00445 0.01028 0.01928 0.02397 0.04112 0.04298 0.05607 0.05793 0.06725 0.07911 0.08527 0.11303 0.12501 0.14008 0.15426 0.15562 0.20960 0.22436 0.25894 0.28170 0.29854 0.33343 0.33549 0.33607 0.33732 0.34088 0.34443 0.37396 0.56125 0.61853 -7.78506324e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.86825 2.91551 2.08097 2.07858 2.51744 2.06947 2.54348 2.06527 2.55094 2.08416 2.07684 2.70750 1.81858 1.95758 1.98043 1.92738 1.89691 1.88196 1.95031 2.11511 2.18224 2.16099 2.23686 2.07069 1.97563 1.91208 1.93867 1.99631 1.89203 1.88364 1.83704 2.01055 -0.89184 1.98007 1.19316 -2.21811 -2.95205 -0.08014 -1.18528 3.00815 0.93184 2.99255 0.90279 -1.17351 0.93147 -1.15828 3.04860 0.22924 -2.63027 -2.59866 0.54324 -0.48644 2.65541 -0.27577 1.85694 -2.40854 0.00006 -0.00010 0.00000 0.00005 0.00001 -0.00003 -0.00010 -0.00000 -0.00024 0.00003 0.00001 0.00005 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00011 0.00004 0.00007 0.00013 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00003 -0.00000 0.00004 0.00001 0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00005 -0.00002 0.00003 -0.00000 0.00003 0.00001 -0.00006 -0.00008 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00012 0.00010 0.00003 -0.00008 -0.00002 0.00003 -0.00005 -0.00001 -0.00000 -0.00002 0.00012 -0.00021 0.00007 0.00015 0.00013 0.00007 -0.00000 -0.00003 -0.00008 -0.00010 -0.00004 0.00024 0.00015 0.00030 0.00020 0.00019 0.00010 0.00013 0.00004 0.00012 0.00005 -0.00004 0.00004 0.00011 0.00001 0.00010 -0.00025 -0.00015 0.00028 -0.00014 0.00053 0.00017 -0.00044 -0.00034 -0.00046 0.00037 -0.00030 0.00003 0.00016 -0.00001 -0.00010 -0.00017 0.00000 -0.00066 0.00012 0.00006 0.00009 -0.00005 0.00007 0.00023 0.00028 -0.00015 -0.00036 -0.00073 0.00017 0.00041 0.00068 0.00014 -0.00043 0.00029 0.00022 -0.00021 0.00014 -0.00011 0.00001 -0.00006 -0.00022 0.00035 -0.00015 0.00069 0.00019 0.00044 -0.00006 0.00016 0.00029 0.00043 -0.00003 0.00010 0.00024 0.00033 0.00046 0.00060 -0.00104 -0.00046 0.00020 0.00138 -0.00073 0.00028 0.00007 0.00045 0.00029 0.00031 -0.00038 0.00004 0.00016 -0.00003 -0.00009 -0.00018 0.00002 -0.00065 0.00009 0.00004 0.00021 0.00004 0.00010 0.00015 0.00026 -0.00012 -0.00041 -0.00074 0.00017 0.00039 0.00080 -0.00007 -0.00036 0.00043 0.00036 -0.00014 0.00014 -0.00014 -0.00008 -0.00016 -0.00026 0.00059 -0.00000 0.00099 0.00039 0.00063 0.00004 0.00030 0.00033 0.00055 0.00002 0.00005 0.00028 0.00044 0.00047 0.00070 -0.00129 -0.00061 0.00047 0.00124 -0.00021 0.00045 -0.00038 0.00011 -0.00017 2.86855 2.91512 2.08100 2.07874 2.51741 2.06938 2.54329 2.06528 2.55029 2.08425 2.07689 2.70771 1.81863 1.95768 1.98058 1.92765 1.89679 1.88155 1.94957 2.11528 2.18263 2.16179 2.23680 2.07032 1.97606 1.91244 1.93853 1.99645 1.89188 1.88357 1.83687 2.01029 -0.89124 1.98007 1.19415 -2.21772 -2.95142 -0.08010 -1.18499 3.00848 0.93240 2.99257 0.90285 -1.17323 0.93191 -1.15781 3.04929 0.22795 -2.63089 -2.59819 0.54448 -0.48665 2.65586 -0.27615 1.85706 -2.40871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000051 0.001412 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.890396e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 3 4 4 5 5 5 2 5 7 8 3 6 4 9 12 10 11 12 1.5178 1.5428 1.1012 1.0999 1.3322 1.0951 1.3459 1.0929 1.3499 1.1029 1.099 1.4327 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 2 5 5 7 1 1 3 2 3 3 9 1 1 1 10 10 11 4 1 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 12 5 7 8 7 8 8 3 6 6 4 9 12 12 10 11 12 11 12 12 5 104.1972 112.1613 113.4703 110.4309 108.6851 107.8282 111.7445 121.1868 125.0331 123.8156 128.1629 118.6417 113.1954 109.5543 111.0775 114.3801 108.4051 107.9248 105.2546 115.1959 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 5 5 7 7 8 8 2 2 2 7 7 7 8 8 8 1 6 2 2 3 9 1 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 4 4 12 12 12 12 3 6 3 6 3 6 10 11 12 10 11 12 10 11 12 4 4 9 12 5 5 4 4 -51.0984 113.4498 68.3632 -127.0886 -169.14 -4.5917 -67.9116 172.3541 53.3907 171.4605 51.7263 -67.2372 53.3695 -66.3648 174.6718 13.1345 -150.7034 -148.8925 31.1251 -27.8711 152.1439 -15.8006 106.3951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0047141476 0 0 0 0 0 0 0 0 0 0 0 0 76.0529 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11/rA:12nC0C0C0C0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;/rC:1.2522,.5035,.425;1.2041,-.8482,-.271;.0132,-1.3932,-.0904;-1.1715,-.8987,.222;.0539,1.3127,-.1595;1.9244,-1.1282,-1.0444;1.1465,.3973,1.5153;2.1933,1.0412,.235;-1.9003,-1.3725,.885;.3189,1.5912,-1.1911;-.0493,2.2569,.3979;-1.322,.5716,-.1645; 0.000000 1.521199 0.000000 2.323417 1.322078 0.000000 2.807459 2.426785 1.321236 0.000000 1.559581 2.450514 2.707060 2.556844 0.000000 2.296385 1.093254 2.152425 3.352761 3.199927 0.000000 1.100619 2.178483 2.658651 2.953859 2.199297 3.079670 0.000000 1.100358 2.191924 3.284032 3.883962 2.192314 2.532880 1.774728 0.000000 3.697216 3.353903 2.147849 1.093247 3.481428 4.290726 3.579420 4.796436 0.000000 2.160102 2.753392 3.195571 3.227672 1.100914 3.161388 3.071735 2.418653 4.244856 0.000000 2.183818 3.414746 3.683134 3.353814 1.101306 4.175460 2.477308 2.556109 4.103200 1.761705 0.000000 2.641748 2.899780 2.376706 1.527702 1.562827 3.768637 2.990975 3.568964 2.283775 2.187698 2.185472 0.000000 C5H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 76.0529 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11/rA:12nC0C0C0C0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;/rC:1.3119,.1937,.4321;.9325,-1.1053,-.2628;-.359,-1.3326,-.0942;-1.3843,-.5549,.2049;.3616,1.2758,-.1663;1.5669,-1.5604,-1.028;1.1719,.1216,1.5214;2.3598,.4767,.2515;-2.2155,-.8277,.8606;.6984,1.4748,-1.1953;.4935,2.2179,.3888;-1.1564,.9045,-.1851; 5.4454107 4.8301804 2.8583334 -19.28164 -10.36515 -10.36350 -10.32521 -10.32490 -10.29635 -1.07929 -0.91408 -0.85201 -0.74767 -0.71308 -0.61618 -0.57128 -0.55149 -0.53971 -0.51527 -0.47316 -0.46598 -0.43048 -0.39496 -0.34477 -0.30774 0.00546 0.11325 0.14443 0.14736 0.17423 0.18802 0.20286 0.20970 0.21989 0.25059 0.30444 0.32641 0.42476 0.44607 0.47193 0.48838 0.53775 0.55291 0.55712 0.57086 0.58867 0.62188 0.64248 0.67817 0.69351 0.70390 0.71932 0.73027 0.74590 0.75382 0.75913 0.77246 0.78023 0.81010 0.83258 0.89712 0.93788 0.96111 0.99471 1.05416 1.09530 1.20043 1.34220 1.34973 1.39462 1.43929 1.47438 1.54174 1.62166 1.64927 1.70234 1.72246 1.73349 1.78311 1.80118 1.81938 1.84707 1.87051 1.88392 1.90934 1.93475 1.94914 1.97728 2.01304 2.04401 2.06335 2.12774 2.14628 2.20288 2.25829 2.27532 2.30749 2.33726 2.43795 2.49436 2.56359 2.62497 2.64682 2.67599 2.76853 2.83328 2.85799 2.91445 2.92784 2.95750 2.98340 3.04058 3.06790 3.13282 3.25655 3.34517 3.43554 1-A. 2.1100 0.4838 0.6633 2.2641 -33.5717 -37.1960 -35.1574 2.9478 -2.8056 0.2630 1.7367 -1.8877 0.1510 2.9478 -2.8056 0.2630 -2.7082 15.3070 0.5030 4.2233 -2.7614 2.5620 0.2213 2.4029 -0.3661 2.6304 -270.7983 -271.0951 -69.1087 5.1590 -12.0577 -2.1233 2.4882 -2.4871 -1.3191 -94.1757 -57.4264 -55.0176 -1.1796 -5.6462 -1.1122 0 0 0 0 0 0 0 0 0 0 0 0 76.0529 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11/rA:12nC0C0C0C0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;/rC:1.2559,.4846,.4316;1.2279,-.8522,-.279;.0295,-1.3774,-.1058;-1.1168,-.8213,.2322;.0427,1.2539,-.1485;1.944,-1.1186,-1.0615;1.1515,.3706,1.521;2.1758,1.0579,.2407;-1.9174,-1.2204,.8547;.252,1.529,-1.1931;-.1318,2.18,.4169;-1.2498,.5475,-.1502; 0.000000 1.514162 0.000000 2.293398 1.319896 0.000000 2.715587 2.399985 1.318093 0.000000 1.549230 2.420209 2.631669 2.407435 0.000000 2.296229 1.093557 2.155362 3.336171 3.174389 0.000000 1.100334 2.177432 2.638333 2.868194 2.190169 3.084610 0.000000 1.100587 2.194717 3.264501 3.791036 2.177095 2.546780 1.777836 0.000000 3.627076 3.363632 2.176577 1.089871 3.312218 4.311866 3.520420 4.724565 0.000000 2.176754 2.730972 3.111110 3.070662 1.100304 3.144793 3.085030 2.445116 4.056998 0.000000 2.190971 3.395203 3.599184 3.164147 1.099002 4.168317 2.477849 2.571996 3.865580 1.778552 0.000000 2.573050 2.848617 2.311611 1.427397 1.472924 3.715625 2.930899 3.485308 2.140355 2.075156 2.058261 0.000000 C5H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 76.0529 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11/rA:12nC0C0C0C0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;/rC:1.2301,.4332,.4335;1.1299,-.9134,-.2515;-.1014,-1.3599,-.0879;-1.2159,-.7271,.2203;.0761,1.2642,-.1813;1.8398,-1.2394,-1.0167;1.1022,.3481,1.5231;2.1866,.9445,.2467;-2.0492,-1.0632,.8371;.318,1.5045,-1.2274;-.0491,2.2106,.3631;-1.2576,.6392,-.1906; 5.7967946 4.9841519 3.0128625 0 0 0 0 0 0 0 0 0 0 0 0 76.0529 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11/rA:12nC0C0C0C0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;/rC:1.2589,.4918,.4221;1.2293,-.8626,-.2742;.026,-1.3996,-.1353;-1.1042,-.7896,.2089;.0244,1.2339,-.1298;1.9722,-1.1477,-1.0242;1.1813,.3891,1.5144;2.1589,1.0884,.2082;-1.9492,-1.1621,.7886;.2062,1.5044,-1.1828;-.1421,2.1676,.4271;-1.1984,.5199,-.0637; 0.000000 1.523195 0.000000 2.325485 1.324982 0.000000 2.696556 2.384142 1.329676 0.000000 1.542488 2.422429 2.633496 2.341534 0.000000 2.299623 1.093393 2.154315 3.333591 3.204005 0.000000 1.099858 2.183625 2.693605 2.883926 2.180699 3.071068 0.000000 1.100814 2.214333 3.295036 3.764933 2.166041 2.559974 1.775089 0.000000 3.627857 3.364864 2.193514 1.090347 3.237165 4.320132 3.568320 4.719985 0.000000 2.170040 2.734075 3.092401 2.985998 1.102255 3.190203 3.077226 2.433312 3.955033 0.000000 2.184238 3.399226 3.615147 3.117369 1.099846 4.191321 2.469058 2.550919 3.805664 1.775640 0.000000 2.505033 2.801767 2.277955 1.340890 1.417532 3.708939 2.858434 3.415998 2.029613 2.048040 2.017821 0.000000 C5H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 76.0529 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11/rA:12nC0C0C0C0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;/rC:1.2157,.4748,.4146;1.1378,-.911,-.2127;-.0943,-1.3809,-.0837;-1.2018,-.6994,.1945;.036,1.2463,-.2117;1.8861,-1.2706,-.9242;1.1025,.4331,1.5078;2.1502,1.0149,.1984;-2.0803,-.9997,.7662;.2606,1.4524,-1.2709;-.099,2.2147,.2919;-1.2225,.5971,-.1469; 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5.8016800 5.1482908 3.0456304 0 0 0 0 0 0 0 0 0 0 0 0 76.0529 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11/rA:12nC0C0C0C0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;/rC:1.2539,.4915,.4258;1.2131,-.8506,-.2818;.0144,-1.4237,-.1842;-1.0914,-.7808,.2346;.0318,1.2505,-.1315;1.9915,-1.1391,-.9961;1.1757,.3871,1.5193;2.1606,1.0746,.2072;-1.9478,-1.192,.7748;.1954,1.4815,-1.1974;-.1266,2.1949,.4079;-1.2072,.5399,-.0194; 0.000000 1.517811 0.000000 2.361480 1.332169 0.000000 2.675013 2.362621 1.345949 0.000000 1.542819 2.415098 2.674799 2.349833 0.000000 2.285714 1.095118 2.156132 3.338710 3.209026 0.000000 1.101200 2.185716 2.744011 2.855522 2.186108 3.053128 0.000000 1.099940 2.200785 3.316754 3.744136 2.162750 2.525204 1.778818 0.000000 3.634171 3.350247 2.196321 1.092892 3.272036 4.319369 3.578318 4.726403 0.000000 2.176163 2.704221 3.082143 2.970594 1.102890 3.183375 3.088592 2.449656 3.953569 0.000000 2.192648 3.397861 3.669429 3.132951 1.099019 4.191951 2.489853 2.554738 3.862974 1.785947 0.000000 2.501594 2.803646 2.318532 1.349899 1.432748 3.742314 2.840661 3.417563 2.044207 2.059559 2.022176 0.000000 C5H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 76.0529 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11/rA:12nC0C0C0C0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;/rC:1.2068,.4789,.4234;1.1306,-.9022,-.2014;-.0967,-1.4137,-.12;-1.1866,-.6966,.2108;.0452,1.255,-.2313;1.9224,-1.27,-.8626;1.0802,.4478,1.5169;2.1481,1.0058,.2082;-2.0825,-1.0339,.7382;.2619,1.4103,-1.3015;-.0896,2.2379,.2416;-1.2296,.6092,-.1287; 5.8057578 5.1449281 3.0448378 0 0 0 0 0 0 0 0 0 0 0 0 76.0529 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11/rA:12nC0C0C0C0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;/rC:1.2539,.4915,.4258;1.2131,-.8506,-.2818;.0144,-1.4237,-.1842;-1.0914,-.7808,.2346;.0318,1.2505,-.1315;1.9915,-1.1391,-.9961;1.1757,.3871,1.5193;2.1606,1.0746,.2072;-1.9478,-1.192,.7748;.1954,1.4815,-1.1974;-.1266,2.1949,.4079;-1.2072,.5399,-.0194; 0.000000 1.517811 0.000000 2.361480 1.332169 0.000000 2.675013 2.362621 1.345949 0.000000 1.542819 2.415098 2.674799 2.349833 0.000000 2.285714 1.095118 2.156132 3.338710 3.209026 0.000000 1.101200 2.185716 2.744011 2.855522 2.186108 3.053128 0.000000 1.099940 2.200785 3.316754 3.744136 2.162750 2.525204 1.778818 0.000000 3.634171 3.350247 2.196321 1.092892 3.272036 4.319369 3.578318 4.726403 0.000000 2.176163 2.704221 3.082143 2.970594 1.102890 3.183375 3.088592 2.449656 3.953569 0.000000 2.192648 3.397861 3.669429 3.132951 1.099019 4.191951 2.489853 2.554738 3.862974 1.785947 0.000000 2.501594 2.803646 2.318532 1.349899 1.432748 3.742314 2.840661 3.417563 2.044207 2.059559 2.022176 0.000000 C5H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 76.0529 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11/rA:12nC0C0C0C0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;/rC:1.2068,.4789,.4234;1.1306,-.9022,-.2014;-.0967,-1.4137,-.12;-1.1866,-.6966,.2108;.0452,1.255,-.2313;1.9224,-1.27,-.8626;1.0802,.4478,1.5169;2.1481,1.0058,.2082;-2.0825,-1.0339,.7382;.2619,1.4103,-1.3015;-.0896,2.2379,.2416;-1.2296,.6092,-.1287; 5.8057578 5.1449281 3.0448378 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 120 120 120 120 120 MxSgAt= 12 MxSgA2= 12. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 120 120 120 120 120 MxSgAt= 12 MxSgA2= 12. 1 8.30130328e-01 1.90351806e-01 2.60947435e-01 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 6 1 1 1 1 1 1 8 -0.005501320 -0.003610718 0.000285614 -0.001335660 0.005058200 0.002013146 -0.004934356 -0.002317065 -0.006704610 0.016367881 0.058565083 -0.010090868 -0.023505756 -0.026444921 0.001391738 0.000404293 -0.000459693 0.000200623 -0.000286765 0.000110464 -0.000242641 -0.001364570 0.002460974 -0.000834373 -0.007980680 0.012307075 -0.004430471 -0.008460128 -0.004716275 -0.002937076 -0.010111394 -0.004988322 0.003020917 0.046708456 -0.035964803 0.018328001 0.058565083 0.016241742 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) Closed 1 1 1 -268.955681850388 -268.955697661839 -0.000015811452 -268.955698726213 -0.000001064374 -268.955698852821 -0.000000126608 -268.955698893492 -0.000000040671 -268.955698900394 -0.000000006902 -268.955698902727 -0.000000002333 -268.955698903012 -0.000000000285 -268.955698903036 -0.000000000024 -268.955698903043 -0.000000000007 -268.955698903 10 2.662684345757e+02 -1.074189296057e+03 3.144587988258e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2104477876 LenY= 2104463035 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT567.500S 2025-03-11T14:12:30.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C H H H H H H O -0.090632 -0.084941 -0.080459 0.143205 0.188865 0.059223 0.073020 0.051106 0.077112 0.047032 0.060110 -0.443641 -0.00000 -19.30051 -10.36736 -10.36463 -10.31861 -10.31696 -10.27795 -1.17267 -0.91180 -0.86642 -0.74041 -0.72829 -0.62623 -0.59882 -0.57370 -0.54527 -0.52246 -0.47990 -0.47435 -0.44862 -0.40436 -0.34179 -0.29391 0.00779 0.12864 0.14788 0.17069 0.18907 0.19151 0.20599 0.22022 0.23202 0.27427 0.31455 0.36337 0.43174 0.45665 0.49156 0.49332 0.54137 0.55021 0.57245 0.57870 0.60652 0.62019 0.64187 0.66340 0.69671 0.70735 0.71938 0.72485 0.74205 0.75512 0.76329 0.76766 0.77981 0.81446 0.84722 0.88332 0.92034 0.99017 1.03258 1.03956 1.11428 1.21060 1.32507 1.36188 1.40024 1.43687 1.50224 1.54529 1.61516 1.68160 1.72115 1.74822 1.78753 1.79069 1.80769 1.83258 1.84144 1.87578 1.88915 1.91571 1.93346 1.95172 1.97834 2.03135 2.05508 2.06931 2.08469 2.16036 2.21899 2.24562 2.29069 2.32488 2.35670 2.42861 2.48836 2.55372 2.62706 2.64649 2.69489 2.75546 2.84642 2.88361 2.90575 2.96067 2.99171 3.04704 3.09010 3.13654 3.18600 3.26555 3.52629 3.59782 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C H H H H H H O -0.075098 -0.113554 -0.107171 0.129485 0.173607 0.048822 0.068411 0.048562 0.059275 0.046461 0.055029 -0.333829 -0.00000 4.50704241e-01 7.56441885e-01 2.07464085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1456 1.9227 0.5273 2.2994 -33.9663 -37.7969 -35.3124 2.1357 -2.1204 -0.5770 1.7256 -2.1050 0.3794 2.1357 -2.1204 -0.5770 -3.3852 20.4196 0.5228 -0.2268 -2.5110 0.9146 -1.1072 3.6917 0.8549 2.3742 -256.1230 -272.9319 -67.7234 6.7383 -9.8546 -4.0679 -1.7925 -0.7315 -2.1416 -86.6632 -55.1453 -55.3989 -0.3995 -4.9548 -0.9638 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -268.9556989 7.732E-9 8.918E-5 1.0005447,-1.3397395,0.3391948,1.7807115,-1.4794332,-0.6802847 C01 [X(C5H6O1)] 0.4248241 0.7627326 0.2369461 -0.000182054 0.000075527 -0.000007720 0.000118872 -0.000182120 -0.000071887 -0.000128593 0.000234198 -0.000027910 0.000030320 0.000149160 0.000047298 0.000143247 -0.000119469 0.000019399 -0.000002889 0.000010753 0.000036113 0.000036807 0.000007599 0.000007342 0.000034358 0.000045350 0.000016893 -0.000003098 -0.000013975 -0.000016165 -0.000014638 0.000018460 -0.000028348 -0.000005947 0.000004451 0.000013448 -0.000026385 -0.000229936 0.000011539 76.0529 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11/rA:12nC0C0C0C0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;/rC:1.2539,.4915,.4258;1.2131,-.8506,-.2818;.0144,-1.4237,-.1842;-1.0914,-.7808,.2346;.0318,1.2505,-.1315;1.9915,-1.1391,-.9961;1.1757,.3871,1.5193;2.1606,1.0746,.2072;-1.9478,-1.192,.7748;.1954,1.4815,-1.1974;-.1266,2.1949,.4079;-1.2072,.5399,-.0194; Gaussian 16 GINC-N7430 HUILINGS Title Card Required ES64L-G16RevA.03 30 C1[X(C5H6O)] RwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 76.0529 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11/rA:12nC0C0C0C0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;/rC:1.2539,.4915,.4258;1.2131,-.8506,-.2818;.0144,-1.4237,-.1842;-1.0914,-.7808,.2346;.0318,1.2505,-.1315;1.9915,-1.1391,-.9961;1.1757,.3871,1.5193;2.1606,1.0746,.2072;-1.9478,-1.192,.7748;.1954,1.4815,-1.1974;-.1266,2.1949,.4079;-1.2072,.5399,-.0194; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 1 1 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 1 1 1 1 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/7907216.1.pod_smp.q/Gau-19519.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 3 4 4 5 5 5 2 5 7 8 3 6 4 9 12 10 11 12 1.5178 1.5428 1.1012 1.0999 1.3322 1.0951 1.3459 1.0929 1.3499 1.1029 1.099 1.4327 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 2 5 5 7 1 1 3 2 3 3 9 1 1 1 10 10 11 4 1 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 12 5 7 8 7 8 8 3 6 6 4 9 12 12 10 11 12 11 12 12 5 104.1972 112.1613 113.4703 110.4309 108.6851 107.8282 111.7445 121.1868 125.0331 123.8156 128.1629 118.6417 113.1954 109.5543 111.0775 114.3801 108.4051 107.9248 105.2546 115.1959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 5 5 7 7 8 8 2 2 2 7 7 7 8 8 8 1 6 2 2 3 9 1 10 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 4 4 12 12 12 12 12 3 6 3 6 3 6 10 11 12 10 11 12 10 11 12 4 4 9 12 5 5 4 4 4 -51.0984 113.4498 68.3632 -127.0886 -169.14 -4.5917 -67.9116 172.3541 53.3907 171.4605 51.7263 -67.2372 53.3695 -66.3648 174.6718 13.1345 -150.7034 -148.8925 31.1251 -27.8711 152.1439 -15.8006 106.3951 -137.9992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00467 0.00880 0.01853 0.02417 0.03984 0.04362 0.04603 0.05034 0.06669 0.07046 0.08176 0.09715 0.10871 0.11373 0.11991 0.14467 0.21611 0.23223 0.25320 0.27631 0.30321 0.33983 0.34167 0.34569 0.35078 0.35731 0.36529 0.41130 0.54447 0.60903 Angle between quadratic step and forces= 61.51 degrees. 1 2 0.00052166 0.00000050 0.00000049 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.86825 2.91551 2.08097 2.07858 2.51744 2.06947 2.54348 2.06527 2.55094 2.08416 2.07684 2.70750 1.81858 1.95758 1.98043 1.92738 1.89691 1.88196 1.95031 2.11511 2.18224 2.16099 2.23686 2.07069 1.97563 1.91208 1.93867 1.99631 1.89203 1.88364 1.83704 2.01055 -0.89184 1.98007 1.19316 -2.21811 -2.95205 -0.08014 -1.18528 3.00815 0.93184 2.99255 0.90279 -1.17351 0.93147 -1.15828 3.04860 0.22924 -2.63027 -2.59866 0.54324 -0.48644 2.65541 -0.27577 1.85694 -2.40854 0.00006 -0.00010 0.00000 0.00005 0.00001 -0.00003 -0.00010 -0.00000 -0.00024 0.00003 0.00001 0.00005 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00011 0.00004 0.00007 0.00013 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00003 -0.00000 0.00004 0.00001 0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00005 -0.00002 0.00003 -0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00053 -0.00055 0.00004 0.00018 -0.00007 -0.00012 -0.00011 0.00001 -0.00068 0.00006 0.00004 0.00034 0.00033 0.00004 0.00008 0.00035 -0.00025 -0.00051 -0.00082 0.00016 0.00054 0.00082 -0.00018 -0.00031 0.00049 0.00027 0.00004 0.00015 -0.00005 -0.00016 -0.00027 -0.00040 0.00113 0.00075 0.00177 0.00139 0.00118 0.00081 0.00029 0.00016 0.00038 -0.00013 -0.00026 -0.00004 0.00044 0.00031 0.00053 -0.00217 -0.00169 0.00157 0.00203 -0.00058 -0.00018 -0.00022 0.00010 -0.00017 0.00053 -0.00055 0.00004 0.00018 -0.00007 -0.00012 -0.00011 0.00001 -0.00068 0.00006 0.00004 0.00034 0.00033 0.00004 0.00008 0.00035 -0.00025 -0.00051 -0.00082 0.00016 0.00054 0.00082 -0.00018 -0.00031 0.00049 0.00027 0.00004 0.00015 -0.00005 -0.00016 -0.00027 -0.00040 0.00113 0.00075 0.00177 0.00139 0.00118 0.00081 0.00029 0.00016 0.00038 -0.00013 -0.00026 -0.00004 0.00044 0.00031 0.00053 -0.00217 -0.00169 0.00157 0.00203 -0.00058 -0.00018 -0.00022 0.00010 -0.00017 2.86878 2.91496 2.08101 2.07877 2.51736 2.06935 2.54336 2.06528 2.55026 2.08422 2.07689 2.70785 1.81891 1.95763 1.98051 1.92773 1.89666 1.88145 1.94949 2.11527 2.18278 2.16181 2.23669 2.07037 1.97612 1.91235 1.93871 1.99646 1.89197 1.88348 1.83677 2.01015 -0.89071 1.98082 1.19493 -2.21672 -2.95087 -0.07933 -1.18499 3.00831 0.93222 2.99242 0.90253 -1.17355 0.93191 -1.15797 3.04913 0.22707 -2.63196 -2.59710 0.54527 -0.48702 2.65523 -0.27599 1.85705 -2.40871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000051 0.001859 0.000522 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.830652e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 120 A 114 A 114 192 120 22 22 224.5110570904 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0046933383 0.000000 1.517811 0.000000 2.361480 1.332169 0.000000 2.675013 2.362621 1.345949 0.000000 1.542819 2.415098 2.674799 2.349833 0.000000 2.285714 1.095118 2.156132 3.338710 3.209026 0.000000 1.101200 2.185716 2.744011 2.855522 2.186108 3.053128 0.000000 1.099940 2.200785 3.316754 3.744136 2.162750 2.525204 1.778818 0.000000 3.634171 3.350247 2.196321 1.092892 3.272036 4.319369 3.578318 4.726403 0.000000 2.176163 2.704221 3.082143 2.970594 1.102890 3.183375 3.088592 2.449656 3.953569 0.000000 2.192648 3.397861 3.669429 3.132951 1.099019 4.191951 2.489853 2.554738 3.862974 1.785947 0.000000 2.501594 2.803646 2.318532 1.349899 1.432748 3.742314 2.840661 3.417563 2.044207 2.059559 2.022176 0.000000 C5H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 76.0529 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11/rA:12nC0C0C0C0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;/rC:1.2068,.4789,.4234;1.1306,-.9022,-.2014;-.0967,-1.4137,-.12;-1.1866,-.6966,.2108;.0452,1.255,-.2313;1.9224,-1.27,-.8626;1.0802,.4478,1.5169;2.1481,1.0058,.2082;-2.0825,-1.0339,.7382;.2619,1.4103,-1.3015;-.0896,2.2379,.2416;-1.2296,.6092,-.1287; 5.8057578 5.1449281 3.0448378 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 120 120 120 120 120 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -268.955698903040 -268.955698903 1 2.662684341173e+02 -1.074189297037e+03 3.144588002647e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2104477876 LenY= 2104463035 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 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. 3542 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=50528606. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.19D-15 2.56D-09 XBig12= 3.45D+01 3.32D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.19D-15 2.56D-09 XBig12= 5.18D+00 4.82D-01. 36 vectors produced by pass 2 Test12= 5.19D-15 2.56D-09 XBig12= 1.28D-01 7.02D-02. 36 vectors produced by pass 3 Test12= 5.19D-15 2.56D-09 XBig12= 1.17D-03 6.76D-03. 36 vectors produced by pass 4 Test12= 5.19D-15 2.56D-09 XBig12= 7.04D-06 3.66D-04. 36 vectors produced by pass 5 Test12= 5.19D-15 2.56D-09 XBig12= 3.57D-08 3.68D-05. 26 vectors produced by pass 6 Test12= 5.19D-15 2.56D-09 XBig12= 1.97D-10 2.08D-06. 7 vectors produced by pass 7 Test12= 5.19D-15 2.56D-09 XBig12= 8.68D-13 1.18D-07. 3 vectors produced by pass 8 Test12= 5.19D-15 2.56D-09 XBig12= 3.32D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 252 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.458 1.081 58.364 -6.492 1.950 39.018 75.279 -1.347 67.892 -8.823 2.998 44.984 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT354.500S 2025-03-11T14:13:15.000 -19.30051 -10.36736 -10.36463 -10.31861 -10.31696 -10.27795 -1.17267 -0.91180 -0.86642 -0.74041 -0.72829 -0.62623 -0.59882 -0.57370 -0.54527 -0.52246 -0.47990 -0.47435 -0.44862 -0.40436 -0.34179 -0.29391 0.00779 0.12864 0.14788 0.17069 0.18907 0.19151 0.20599 0.22022 0.23202 0.27427 0.31455 0.36337 0.43174 0.45665 0.49156 0.49332 0.54137 0.55021 0.57245 0.57870 0.60652 0.62019 0.64187 0.66340 0.69671 0.70735 0.71938 0.72485 0.74205 0.75512 0.76329 0.76766 0.77981 0.81446 0.84722 0.88332 0.92034 0.99017 1.03258 1.03956 1.11428 1.21060 1.32507 1.36188 1.40024 1.43687 1.50224 1.54529 1.61516 1.68160 1.72115 1.74822 1.78753 1.79069 1.80769 1.83258 1.84144 1.87578 1.88915 1.91571 1.93346 1.95172 1.97834 2.03135 2.05508 2.06931 2.08469 2.16036 2.21899 2.24562 2.29069 2.32488 2.35670 2.42861 2.48836 2.55372 2.62706 2.64649 2.69489 2.75546 2.84642 2.88361 2.90575 2.96067 2.99171 3.04704 3.09010 3.13654 3.18600 3.26555 3.52629 3.59782 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C H H H H H H O -0.075098 -0.113554 -0.107171 0.129485 0.173607 0.048822 0.068412 0.048562 0.059275 0.046461 0.055029 -0.333829 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 12 C C C C C O 0.041875 -0.064732 -0.107171 0.188760 0.275097 -0.333829 -0.00000 4.50703966e-01 7.56441536e-01 2.07464119e-01 6.34582968e+01 1.08137068e+00 5.83643471e+01 -6.49224719e+00 1.94995138e+00 3.90183638e+01 -13.5747 -0.0009 -0.0008 -0.0001 5.9356 13.5735 241.4952 351.0565 420.2356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 241.4936 351.0562 420.2339 510.4589 580.8227 752.2839 829.1499 863.2697 875.0032 927.0573 979.0017 1010.7379 1083.5575 1145.1971 1190.3881 1208.9165 1262.5975 1310.8011 1325.6766 1390.1864 1452.3773 1473.2655 1498.5906 1806.3730 3068.0317 3080.5279 3143.3597 3150.8898 3183.7849 3223.6393 2.5545 2.0119 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7.465507 17.189966 0.910053e+05 4.959067 11.418673 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1456 1.9227 0.5273 2.2994 -33.9663 -37.7969 -35.3124 2.1357 -2.1204 -0.5770 1.7256 -2.1050 0.3794 2.1357 -2.1204 -0.5770 -3.3852 20.4196 0.5228 -0.2267 -2.5110 0.9146 -1.1072 3.6917 0.8549 2.3742 -256.1230 -272.9319 -67.7234 6.7383 -9.8545 -4.0679 -1.7925 -0.7315 -2.1416 -86.6632 -55.1453 -55.3989 -0.3995 -4.9548 -0.9638 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -268.9556989 2.901E-9 8.918E-5 0.0987329 0.1036511 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