Gaussian 16 GINC-KIMIK2157 DGARAY Auto-generated job for prod AM64L-G16RevA.03 20-Jul-2023 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 24 24 C1[X(C3H6O)] C1[X(C3H6O)] RwB97XD Gen FOpt #p opt=(maxstep=5) freq pseudo=read WB97XD gen scrf(smd,solvent=toluene) 52.0315 0 1 AuxInfo=1/0/N:6,3,1,10/CRV:3.3,4.1/rA:10nC3HCHHCHHHO1/rB:s1;s1;s3;s3;s3;s6;s6;s6;s1;/rC:-.9263,.4182,-.0006;-1.5837,1.3122,.0008;.5413,.7215,.0001;.7267,1.3644,-.8685;.7261,1.3637,.8694;1.4444,-.4966,0;2.4924,-.1947,.0004;1.2678,-1.1167,.8795;1.2684,-1.116,-.8802;-1.4068,-.6839,.0002; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-2431.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB chk=prod.chk #p opt=(maxstep=5) freq pseudo=read WB97XD gen scrf(smd,solvent=toluen 1/8=5,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,38=5,53=13/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=5,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=13/2 7//1,2,3,16 1/8=5,18=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 Auto-generated job for prod 1 2 3 4 5 6 7 8 9 10 12 1 12 1 1 12 1 1 1 16 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 1 0 1 1 0 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 3 3 3 6 6 6 2 3 10 4 5 6 7 8 9 1.1098 1.4986 1.2023 1.0964 1.0964 1.5164 1.0906 1.0905 1.0905 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 2 2 3 1 1 1 4 4 5 3 3 3 7 7 8 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 3 10 10 4 5 6 5 6 6 7 8 9 8 9 9 114.6486 120.1126 125.2386 106.4938 106.4973 114.8715 104.8442 111.7303 111.7292 110.4829 111.113 111.1126 108.2207 108.2208 107.5676 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 2 2 2 10 10 10 1 1 1 4 4 4 5 5 5 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 5 6 4 5 6 7 8 9 7 8 9 7 8 9 -55.8211 55.6696 179.9249 124.3378 -124.1715 0.0838 179.9949 -59.8704 59.8603 58.5526 178.6873 -61.582 -58.559 61.5757 -178.6936 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 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 3 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00549 0.00784 0.03752 0.05213 0.05284 0.05643 0.05683 0.09963 0.13525 0.15911 0.16000 0.16002 0.16074 0.21904 0.22034 0.30682 0.32472 0.32713 0.33953 0.34095 0.34734 0.34749 0.34750 0.98788 -3.67292053e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.09741 2.83182 2.27232 2.07215 2.07215 2.86538 2.06113 2.06102 2.06102 2.00105 2.09644 2.18569 1.85849 1.85847 2.00474 1.83017 1.95020 1.95019 1.92830 1.93914 1.93914 1.88891 1.88891 1.87750 -0.97295 0.97308 -3.14154 2.16865 -2.16851 0.00006 3.14156 -1.04484 1.04478 1.02223 3.11901 -1.07455 -1.02232 1.07446 -3.11910 -0.00001 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -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 -0.00000 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 -0.00003 -0.00000 0.00004 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00006 -0.00008 0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00004 -0.00002 -0.00000 -0.00004 -0.00002 0.00001 0.00002 -0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00000 -0.00003 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00006 -0.00008 0.00003 -0.00003 -0.00003 0.00003 -0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00002 -0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 2.09737 2.83182 2.27236 2.07215 2.07215 2.86539 2.06112 2.06101 2.06101 2.00111 2.09636 2.18572 1.85846 1.85845 2.00477 1.83016 1.95022 1.95021 1.92833 1.93913 1.93913 1.88890 1.88891 1.87749 -0.97295 0.97304 -3.14156 2.16865 -2.16855 0.00004 3.14157 -1.04482 1.04478 1.02225 3.11904 -1.07455 -1.02231 1.07449 -3.11910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.000092 0.000027 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.216824e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 3 3 3 6 6 6 2 3 10 4 5 6 7 8 9 1.1099 1.4985 1.2025 1.0965 1.0965 1.5163 1.0907 1.0906 1.0906 -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 A14 A15 2 2 3 1 1 1 4 4 5 3 3 3 7 7 8 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 3 10 10 4 5 6 5 6 6 7 8 9 8 9 9 114.6518 120.1173 125.2309 106.4837 106.4827 114.8632 104.8613 111.7383 111.7378 110.4833 111.1045 111.1044 108.2265 108.2266 107.573 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 2 2 10 10 10 1 1 1 4 4 4 5 5 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 4 5 6 4 5 6 7 8 9 7 8 9 7 8 -55.7458 55.7534 -179.9969 124.2544 -124.2464 0.0033 179.9983 -59.8649 59.8615 58.5695 178.7063 -61.5673 -58.5746 61.5622 -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 1 (5D, 7F) 10 2 4 5 7 8 9 1 3 6 def2tzvp 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 8 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 10 10 10 1.00e+00 60 F Grimme-D2 -0.0032573284 PCM SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 0 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:6,3,1,10/CRV:3.3,4.1/rA:10nC3HCHHCHHHO1/rB:s1;s1;s3;s3;s3;s6;s6;s6;s1;/rC:-.9263,.4181,-.0006;-1.5837,1.3122,.0008;.5413,.7215,.0001;.7267,1.3644,-.8685;.7261,1.3637,.8694;1.4444,-.4966,0;2.4924,-.1947,.0004;1.2678,-1.1167,.8795;1.2683,-1.116,-.8802;-1.4068,-.6839,.0002; 0.000000 1.109778 0.000000 1.498620 2.205605 0.000000 2.093089 2.469124 1.096426 0.000000 2.093138 2.468242 1.096432 1.737894 0.000000 2.541028 3.527227 1.516385 2.175474 2.175465 0.000000 3.473161 4.345754 2.155512 2.510694 2.510720 1.090602 0.000000 2.818516 3.847403 2.163346 3.082866 2.538849 1.090549 1.767054 0.000000 2.818436 3.847947 2.163341 2.538896 3.082859 1.090549 1.767055 1.759696 0.000000 1.202276 2.003964 2.402185 3.082559 3.081801 2.857345 3.929757 2.848474 2.849226 0.000000 C3H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:6,3,1,10/CRV:3.3,4.1/rA:10nC3HCHHCHHHO1/rB:s1;s1;s3;s3;s3;s6;s6;s6;s1;/rC:-.9263,.4181,-.0006;-1.5837,1.3122,.0008;.5413,.7215,.0001;.7267,1.3644,-.8685;.7261,1.3637,.8694;1.4444,-.4966,0;2.4924,-.1947,.0004;1.2678,-1.1167,.8795;1.2683,-1.116,-.8802;-1.4068,-.6839,.0002; 17.0307029 5.8453125 4.5956601 -19.24511 -10.36990 -10.29054 -10.27138 -1.15174 -0.88266 -0.76196 -0.64532 -0.57733 -0.55222 -0.52827 -0.46991 -0.46483 -0.44772 -0.42753 -0.33897 0.05518 0.11895 0.14909 0.17289 0.17932 0.19406 0.21404 0.23195 0.25429 0.27603 0.29694 0.31150 0.33671 0.35961 0.37157 0.39358 0.43398 0.45974 0.48283 0.49812 0.50744 0.50968 0.51946 0.55104 0.57438 0.57450 0.61853 0.62224 0.64765 0.69548 0.74714 0.76384 0.83180 0.84326 0.90186 0.94234 0.95051 1.02328 1.06753 1.08024 1.14154 1.16210 1.17066 1.19950 1.22502 1.25695 1.39699 1.50788 1.50872 1.56801 1.58752 1.60063 1.63179 1.63892 1.64252 1.65483 1.68771 1.76575 1.79203 1.87847 1.90778 1.90863 1.93174 1.99424 2.01413 2.09405 2.13713 2.17044 2.19113 2.26503 2.26932 2.33460 2.38958 2.41523 2.41558 2.46703 2.53273 2.58743 2.61286 2.64524 2.65338 2.69294 2.71101 2.73111 2.75883 2.79407 2.84385 2.88508 2.95014 2.95613 3.03424 3.07846 3.09735 3.12957 3.14668 3.17784 3.18245 3.18760 3.25859 3.30025 3.30379 3.35194 3.36824 3.41590 3.47904 3.51483 3.53509 3.57759 3.60059 3.63560 3.73302 3.81740 3.86209 3.96640 3.98040 4.03987 4.07427 4.09772 4.18323 4.32427 4.38635 4.46889 4.49072 4.61340 4.65130 4.74460 4.82949 4.90630 5.27256 5.28256 5.65960 5.75078 6.21709 6.42452 6.43596 6.50134 6.55937 6.87977 7.02149 7.14567 22.44044 22.55915 22.83763 43.85307 1-A. 1.7909 2.5742 -0.0002 3.1359 -27.4294 -25.2301 -24.1092 -2.7691 0.0008 0.0011 -1.8399 0.3595 1.4803 -2.7691 0.0008 0.0011 1.3250 0.6220 0.0014 -0.4700 4.7805 0.0013 -1.3991 -0.2135 0.0026 -0.0008 -255.3663 -106.9096 -36.6099 -2.4139 0.0006 1.6522 0.0001 -0.0012 0.0025 -60.7825 -48.4173 -21.4164 0.0038 -0.0033 1.4110 0 0 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:6,3,1,10/CRV:3.3,4.1/rA:10nC3HCHHCHHHO1/rB:s1;s1;s3;s3;s3;s6;s6;s6;s1;/rC:-.926,.4181,.0001;-1.5837,1.3123,.0003;.5414,.7216,.0003;.7264,1.3644,-.8686;.7262,1.3638,.8697;1.4443,-.4966,0;2.4925,-.1948,.0002;1.2677,-1.1166,.8797;1.2678,-1.116,-.8802;-1.4065,-.6842,-.0003; 0.000000 1.109900 0.000000 1.498536 2.205665 0.000000 2.092962 2.468581 1.096535 0.000000 2.092949 2.468613 1.096537 1.738263 0.000000 2.540765 3.527136 1.516296 2.175578 2.175573 0.000000 3.473032 4.345805 2.155515 2.510950 2.510975 1.090702 0.000000 2.818105 3.847458 2.163236 3.082980 2.538793 1.090646 1.767280 0.000000 2.818080 3.847414 2.163235 2.538831 3.082978 1.090647 1.767280 1.759913 0.000000 1.202461 2.004278 2.402185 3.082148 3.082099 2.856970 3.929519 2.848267 2.848258 0.000000 C3H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:6,3,1,10/CRV:3.3,4.1/rA:10nC3HCHHCHHHO1/rB:s1;s1;s3;s3;s3;s6;s6;s6;s1;/rC:-.9261,.4183,0;-1.5836,1.3124,-.0001;.5414,.7216,0;.7263,1.3641,-.8691;.7263,1.364,.8692;1.4442,-.4967,0;2.4923,-.195,0;1.2676,-1.1164,.8799;1.2675,-1.1163,-.88;-1.4066,-.684,0; 17.0271201 5.8465812 4.5962691 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= 179 179 179 179 179 MxSgAt= 10 MxSgA2= 10. 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= 179 179 179 179 179 MxSgAt= 10 MxSgA2= 10. 1 7.04600051e-01 1.01275899e+00 -6.48478229e-05 1 2 3 4 5 6 7 8 9 10 6 1 6 1 1 6 1 1 1 8 0.000200218 0.000276248 0.000345352 -0.000042518 0.000057249 -0.000115312 0.000027935 -0.000107122 -0.000114685 0.000003040 0.000032063 -0.000066845 -0.000044199 0.000021236 0.000067799 -0.000051026 0.000055899 -0.000000775 0.000059778 0.000029947 -0.000000568 -0.000021581 -0.000020822 0.000054198 -0.000018735 -0.000022410 -0.000055448 -0.000112913 -0.000322288 -0.000113715 0.000345352 0.000121034 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -193.165529655867 -193.165543459898 -0.000013804031 -193.165544438535 -0.000000978637 -193.165544521499 -0.000000082965 -193.165544538005 -0.000000016506 -193.165544541047 -0.000000003042 -193.165544542429 -0.000000001382 -193.165544542559 -0.000000000130 -193.165544542569 -0.000000000010 -193.165544543 9 1.922449925091e+02 -6.883974641871e+02 1.842562905465e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2952790016 LenX= 2786813986 LenY= 2786781145 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 /mnt/data/applications/G16/g16/l716.exe) PT1109.800S 2023-07-20T11:15:30.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C H C H H C H H H O 0.122660 0.089900 -0.146533 0.127364 0.127449 -0.371261 0.127688 0.126210 0.126208 -0.329684 -0.00000 -19.24512 -10.36993 -10.29056 -10.27141 -1.15163 -0.88268 -0.76195 -0.64529 -0.57731 -0.55224 -0.52824 -0.46986 -0.46481 -0.44769 -0.42752 -0.33898 0.05514 0.11894 0.14907 0.17285 0.17931 0.19404 0.21402 0.23195 0.25428 0.27601 0.29693 0.31148 0.33673 0.35960 0.37159 0.39358 0.43398 0.45972 0.48282 0.49810 0.50740 0.50967 0.51945 0.55102 0.57432 0.57447 0.61843 0.62224 0.64762 0.69543 0.74715 0.76380 0.83181 0.84327 0.90188 0.94235 0.95054 1.02327 1.06755 1.08025 1.14154 1.16207 1.17062 1.19946 1.22506 1.25693 1.39694 1.50794 1.50871 1.56801 1.58763 1.60067 1.63168 1.63892 1.64247 1.65488 1.68769 1.76573 1.79196 1.87843 1.90769 1.90866 1.93165 1.99422 2.01402 2.09407 2.13715 2.17044 2.19106 2.26507 2.26934 2.33450 2.38958 2.41509 2.41549 2.46695 2.53260 2.58744 2.61285 2.64517 2.65330 2.69289 2.71100 2.73091 2.75859 2.79400 2.84363 2.88494 2.95008 2.95616 3.03417 3.07843 3.09734 3.12951 3.14670 3.17787 3.18241 3.18761 3.25864 3.30032 3.30378 3.35189 3.36829 3.41592 3.47906 3.51471 3.53511 3.57771 3.60048 3.63558 3.73285 3.81725 3.86207 3.96653 3.98031 4.03980 4.07429 4.09775 4.18331 4.32448 4.38630 4.46866 4.49059 4.61312 4.65137 4.74444 4.82942 4.90635 5.27254 5.28255 5.65934 5.75047 6.21664 6.42396 6.43593 6.50105 6.55909 6.87977 7.02149 7.14544 22.44013 22.55898 22.83718 43.85296 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C H C H H C H H H O 0.122703 0.089969 -0.146450 0.127404 0.127405 -0.371227 0.127684 0.126208 0.126208 -0.329905 -0.00000 7.04650468e-01 1.01307160e+00 -7.42293076e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7910 2.5750 -0.0000 3.1366 -27.4312 -25.2306 -24.1091 -2.7699 0.0001 0.0000 -1.8409 0.3597 1.4812 -2.7699 0.0001 0.0000 1.3254 0.6232 0.0002 -0.4727 4.7815 -0.0001 -1.3980 -0.2127 -0.0001 -0.0000 -255.3206 -106.9286 -36.6143 -2.4153 -0.0000 1.6497 -0.0002 0.0001 0.0002 -60.7795 -48.4124 -21.4189 -0.0002 0.0000 1.4116 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -193.1655445 3.722E-9 1.229E-5 -1.3683061,0.2670375,1.1012686,-2.0595437,-0.0008234,-0.0004347 C01 [X(C3H6O1)] 0.7045548 1.0131381 0.0003793 0.000021654 0.000044093 -0.000000499 -0.000004976 -0.000020471 0.000000366 0.000002744 -0.000007524 0.000000996 -0.000006134 0.000001468 0.000001877 -0.000005780 0.000001812 -0.000002559 0.000007304 0.000002557 -0.000000135 -0.000002843 0.000000877 0.000000103 0.000003627 0.000004133 -0.000004298 0.000003822 0.000004293 0.000004272 -0.000019417 -0.000031237 -0.000000124 52.0315 AuxInfo=1/0/N:6,3,1,10/CRV:3.3,4.1/rA:10nC3HCHHCHHHO1/rB:s1;s1;s3;s3;s3;s6;s6;s6;s1;/rC:-.926,.4181,.0001;-1.5837,1.3123,.0003;.5414,.7216,.0003;.7264,1.3644,-.8686;.7262,1.3638,.8697;1.4443,-.4966,0;2.4925,-.1948,.0002;1.2677,-1.1166,.8797;1.2678,-1.116,-.8802;-1.4065,-.6842,-.0003; Gaussian 16 GINC-KIMIK2157 DGARAY Auto-generated job for prod AM64L-G16RevA.03 24 C1[X(C3H6O)] RwB97XD Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:6,3,1,10/CRV:3.3,4.1/rA:10nC3HCHHCHHHO1/rB:s1;s1;s3;s3;s3;s6;s6;s6;s1;/rC:-.926,.4181,.0001;-1.5837,1.3123,.0003;.5414,.7216,.0003;.7264,1.3644,-.8686;.7262,1.3638,.8697;1.4443,-.4966,0;2.4925,-.1948,.0002;1.2677,-1.1166,.8797;1.2678,-1.116,-.8802;-1.4065,-.6842,-.0003; Auto-generated job for prod Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 12 1 12 1 1 12 1 1 1 16 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 1 0 1 1 0 1 1 1 0 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "prod.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 3 3 3 6 6 6 2 3 10 4 5 6 7 8 9 1.1099 1.4985 1.2025 1.0965 1.0965 1.5163 1.0907 1.0906 1.0906 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 2 2 3 1 1 1 4 4 5 3 3 3 7 7 8 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 3 10 10 4 5 6 5 6 6 7 8 9 8 9 9 114.6518 120.1173 125.2309 106.4837 106.4827 114.8632 104.8613 111.7383 111.7378 110.4833 111.1045 111.1044 108.2265 108.2266 107.573 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 2 2 2 10 10 10 1 1 1 4 4 4 5 5 5 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 5 6 4 5 6 7 8 9 7 8 9 7 8 9 -55.7458 55.7534 -179.9969 124.2544 -124.2464 0.0033 179.9983 -59.8649 59.8615 58.5695 178.7063 -61.5673 -58.5746 61.5622 -178.7113 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. 0.00197 0.00290 0.03037 0.03957 0.04449 0.04498 0.05206 0.07562 0.10699 0.12356 0.13680 0.14490 0.16109 0.18965 0.23024 0.29690 0.30353 0.32054 0.32871 0.33823 0.34254 0.34322 0.35024 0.88998 Angle between quadratic step and forces= 60.43 degrees. 1 2 0.00003544 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.09741 2.83182 2.27232 2.07215 2.07215 2.86538 2.06113 2.06102 2.06102 2.00105 2.09644 2.18569 1.85849 1.85847 2.00474 1.83017 1.95020 1.95019 1.92830 1.93914 1.93914 1.88891 1.88891 1.87750 -0.97295 0.97308 -3.14154 2.16865 -2.16851 0.00006 3.14156 -1.04484 1.04478 1.02223 3.11901 -1.07455 -1.02232 1.07446 -3.11910 -0.00001 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00005 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00009 0.00002 -0.00004 -0.00002 0.00003 -0.00003 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00003 -0.00009 -0.00005 -0.00004 -0.00009 -0.00005 0.00003 0.00004 0.00002 0.00005 0.00006 0.00003 0.00004 0.00006 0.00003 -0.00004 -0.00002 0.00005 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00009 0.00002 -0.00004 -0.00002 0.00003 -0.00003 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00003 -0.00009 -0.00005 -0.00004 -0.00009 -0.00005 0.00003 0.00004 0.00002 0.00005 0.00006 0.00003 0.00004 0.00006 0.00003 2.09736 2.83181 2.27237 2.07215 2.07215 2.86538 2.06111 2.06101 2.06101 2.00112 2.09635 2.18571 1.85845 1.85845 2.00477 1.83015 1.95022 1.95022 1.92833 1.93913 1.93913 1.88891 1.88891 1.87749 -0.97298 0.97299 -3.14159 2.16861 -2.16860 0.00000 -3.14159 -1.04480 1.04480 1.02228 3.11907 -1.07452 -1.02227 1.07452 -3.11907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.000096 0.000035 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.631854e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 3 3 3 6 6 6 2 3 10 4 5 6 7 8 9 1.1099 1.4985 1.2025 1.0965 1.0965 1.5163 1.0907 1.0906 1.0906 -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 A14 A15 2 2 3 1 1 1 4 4 5 3 3 3 7 7 8 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 3 10 10 4 5 6 5 6 6 7 8 9 8 9 9 114.6518 120.1173 125.2309 106.4837 106.4827 114.8632 104.8613 111.7383 111.7378 110.4833 111.1045 111.1044 108.2265 108.2266 107.573 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 2 2 10 10 10 1 1 1 4 4 4 5 5 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 4 5 6 4 5 6 7 8 9 7 8 9 7 8 -55.7458 55.7534 -179.9969 124.2544 -124.2464 0.0033 -180.0017 -59.8649 59.8615 58.5695 178.7063 -61.5673 -58.5746 61.5622 -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 1 Grimme-D2 -0.0032575034 PCM SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 1.109900 0.000000 1.498536 2.205665 0.000000 2.092962 2.468581 1.096535 0.000000 2.092949 2.468613 1.096537 1.738263 0.000000 2.540765 3.527136 1.516296 2.175578 2.175573 0.000000 3.473032 4.345805 2.155515 2.510950 2.510975 1.090702 0.000000 2.818105 3.847458 2.163236 3.082980 2.538793 1.090646 1.767280 0.000000 2.818080 3.847414 2.163235 2.538831 3.082978 1.090647 1.767280 1.759913 0.000000 1.202461 2.004278 2.402185 3.082148 3.082099 2.856970 3.929519 2.848267 2.848258 0.000000 C3H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:6,3,1,10/CRV:3.3,4.1/rA:10nC3HCHHCHHHO1/rB:s1;s1;s3;s3;s3;s6;s6;s6;s1;/rC:-.9261,.4183,0;-1.5836,1.3124,-.0001;.5414,.7216,0;.7263,1.3641,-.8691;.7263,1.364,.8692;1.4442,-.4967,0;2.4923,-.195,0;1.2676,-1.1164,.8799;1.2675,-1.1163,-.88;-1.4066,-.684,0; 17.0271201 5.8465812 4.5962691 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= 179 179 179 179 179 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -193.165544542572 -193.165544543 1 1.922449916233e+02 -6.883974658731e+02 1.842562931184e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2952790016 LenX= 2786813986 LenY= 2786781145 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= 10. Will process 11 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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. 2967 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=177975347. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2952790016 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 6.98D-15 3.03D-09 XBig12= 1.70D+01 1.50D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 6.98D-15 3.03D-09 XBig12= 1.23D+00 2.21D-01. 30 vectors produced by pass 2 Test12= 6.98D-15 3.03D-09 XBig12= 2.44D-02 3.22D-02. 30 vectors produced by pass 3 Test12= 6.98D-15 3.03D-09 XBig12= 1.90D-04 3.13D-03. 30 vectors produced by pass 4 Test12= 6.98D-15 3.03D-09 XBig12= 1.53D-06 2.71D-04. 30 vectors produced by pass 5 Test12= 6.98D-15 3.03D-09 XBig12= 9.16D-09 1.74D-05. 21 vectors produced by pass 6 Test12= 6.98D-15 3.03D-09 XBig12= 4.79D-11 1.34D-06. 5 vectors produced by pass 7 Test12= 6.98D-15 3.03D-09 XBig12= 2.83D-13 7.04D-08. 3 vectors produced by pass 8 Test12= 6.98D-15 3.03D-09 XBig12= 1.22D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 209 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 44.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.669 0.524 48.940 0.000 -0.000 36.145 41.004 3.552 47.145 0.000 -0.000 35.622 (Enter /mnt/data/applications/G16/g16/l716.exe) PT2124.700S 2023-07-20T11:18:30.000 -19.24512 -10.36993 -10.29056 -10.27141 -1.15163 -0.88268 -0.76195 -0.64529 -0.57731 -0.55224 -0.52824 -0.46986 -0.46481 -0.44769 -0.42752 -0.33898 0.05514 0.11894 0.14907 0.17285 0.17931 0.19404 0.21402 0.23195 0.25428 0.27601 0.29693 0.31148 0.33673 0.35960 0.37159 0.39358 0.43398 0.45972 0.48282 0.49810 0.50740 0.50967 0.51945 0.55102 0.57432 0.57447 0.61843 0.62224 0.64762 0.69543 0.74715 0.76380 0.83181 0.84327 0.90188 0.94235 0.95054 1.02327 1.06755 1.08025 1.14154 1.16207 1.17062 1.19946 1.22506 1.25693 1.39694 1.50794 1.50871 1.56801 1.58763 1.60067 1.63168 1.63892 1.64247 1.65488 1.68769 1.76573 1.79196 1.87843 1.90769 1.90866 1.93165 1.99422 2.01402 2.09407 2.13715 2.17044 2.19106 2.26507 2.26934 2.33450 2.38958 2.41509 2.41549 2.46695 2.53260 2.58744 2.61285 2.64517 2.65330 2.69289 2.71100 2.73091 2.75859 2.79400 2.84363 2.88494 2.95008 2.95616 3.03417 3.07843 3.09734 3.12951 3.14670 3.17787 3.18241 3.18761 3.25864 3.30032 3.30378 3.35189 3.36829 3.41592 3.47906 3.51471 3.53511 3.57771 3.60048 3.63558 3.73285 3.81725 3.86207 3.96653 3.98031 4.03980 4.07429 4.09775 4.18331 4.32448 4.38630 4.46866 4.49059 4.61312 4.65137 4.74444 4.82942 4.90635 5.27254 5.28255 5.65934 5.75047 6.21664 6.42396 6.43593 6.50105 6.55909 6.87977 7.02149 7.14544 22.44013 22.55898 22.83718 43.85296 1-A. 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