Gaussian 09 13-Sep-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP Gen SP #p b3lyp gen scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 52.0315 0 1 AuxInfo=1/0/N:5,9,1,3/E:(1,2)/rA:12nCHOHCHHHCHHH/rB:s1;s1;s3;s1;s5;s5;s5;s1;s9;s9;s9;/rC:-1.0998,.7988,-.0461;-2.2029,.7833,-.0489;-.6321,1.4543,1.1408;-.937,2.375,1.1055;-.5897,-.6357,.0281;-.9476,-1.2175,-.8279;.5067,-.6468,.0238;-.9358,-1.1184,.9481;-.6136,1.5246,-1.3018;-.967,1.0209,-2.2089;-.9836,2.5575,-1.3246;.4822,1.5518,-1.3206; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-37137.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p b3lyp gen scrf=(solvent=dichloromethane,pcm) nosymm empiricaldisper 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,70=2201,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 single point 1 2 3 4 5 6 7 8 9 10 11 12 12 1 16 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 0 1 0 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 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= 136 RedAO= T EigKep= 7.48D-05 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 (5D, 7F) 1 5 9 2 4 6 7 8 10 11 12 3 6-311+G(d,p) 0.10000e-02 0.10000e-05 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 12 12 12 1.00e+00 60 F Grimme-D3 -0.0063801661 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:5,9,1,3/E:(1,2)/rA:12nCHOHCHHHCHHH/rB:s1;s1;s3;s1;s5;s5;s5;s1;s9;s9;s9;/rC:-1.0998,.7988,-.046;-2.2029,.7833,-.0489;-.6321,1.4543,1.1408;-.937,2.375,1.1055;-.5897,-.6357,.0281;-.9476,-1.2176,-.8279;.5067,-.6468,.0238;-.9358,-1.1184,.9481;-.6136,1.5246,-1.3018;-.967,1.0208,-2.2089;-.9836,2.5575,-1.3246;.4822,1.5518,-1.3206; 0.000000 1.103207 0.000000 1.434226 2.081559 0.000000 1.958864 2.338511 0.970577 0.000000 1.524327 2.149871 2.368156 3.216571 0.000000 2.167985 2.487173 3.333795 4.079840 1.095156 0.000000 2.162223 3.064636 2.637987 3.519344 1.096426 1.779362 0.000000 2.165828 2.493163 2.597696 3.496977 1.095068 1.778838 1.776936 0.000000 1.529760 2.155260 2.443708 2.573528 2.537021 2.802813 2.779811 3.485910 0.000000 2.178308 2.499906 3.394238 3.580557 2.809083 2.630207 3.152439 3.813687 1.096170 0.000000 2.177411 2.502317 2.723769 2.437425 3.490204 3.807714 3.782378 4.321966 1.097336 1.772980 0.000000 2.166587 3.068771 2.703634 2.928800 2.784472 3.155384 2.577171 3.779907 1.096297 1.780826 1.777637 0.000000 8.6211954 8.0077778 4.7450252 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -194.246057281425 -194.318867556006 -0.072810274581 -194.430600323669 -0.111732767662 -194.434357488746 -0.003757165078 -194.435469654843 -0.001112166096 -194.435486861963 -0.000017207120 -194.435489682260 -0.000002820297 -194.435489732854 -0.000000050594 -194.435489733763 -0.000000000908 -194.435489733783 -0.000000000020 -194.435489733794 -0.000000000012 -194.435489734 11 1.935271393554e+02 -7.223102074423e+02 1.999954728988e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=47551217. IVT= 81014 IEndB= 81014 NGot= 5502926848 MDV= 5459447249 LenX= 5459447249 LenY= 5459427208 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. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT99.900S 2023-09-13T13:43:24.000 -0.77473 -0.69295 -0.59083 -0.51810 -0.45718 -0.43959 -0.39379 -0.38591 -0.37441 -0.36088 -0.33249 -0.28312 0.00251 0.02881 0.03210 0.03770 0.06249 0.06773 0.07155 0.07687 0.08731 0.10906 0.11048 0.12957 0.15557 0.16509 0.17829 0.18975 0.19274 0.20956 0.21167 0.22904 0.23706 0.24817 0.26083 0.27243 0.29631 0.30209 0.34534 0.39176 0.41066 0.44670 0.46304 0.48555 0.49991 0.53217 0.55563 0.60328 0.61796 0.63286 0.63626 0.65151 0.65733 0.67559 0.69983 0.73123 0.81854 0.92521 0.94135 0.97737 1.00318 1.07704 1.13962 1.18106 1.20695 1.30697 1.33334 1.40555 1.43010 1.45518 1.45724 1.52005 1.52823 1.54200 1.55254 1.56342 1.57847 1.62660 1.64326 1.70878 1.72800 1.73861 1.79090 1.81378 1.91009 1.94082 1.98243 2.03283 2.07469 2.11888 2.12657 2.24776 2.26424 2.33330 2.37762 2.42814 2.46868 2.48915 2.50566 2.53241 2.54673 2.55507 2.57922 2.61078 2.64453 2.67598 2.69708 2.75766 2.83698 2.89240 2.95570 3.07396 3.12340 3.17846 3.30895 3.37553 3.76747 3.78104 3.81672 3.83011 3.86061 3.92875 4.13154 4.30067 5.04024 5.38240 5.63362 23.76291 23.93379 23.95966 49.90634 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C H O H C H H H C H H H -0.078226 0.142293 -0.345409 0.262742 -0.397774 0.142747 0.145154 0.145442 -0.446664 0.143489 0.137891 0.148315 0.00000 -1.1582 0.7573 -1.7059 2.1966 -25.4215 -22.4189 -29.5844 -2.5152 0.3750 -0.5026 0.3868 3.3894 -3.7761 -2.5152 0.3750 -0.5026 57.4168 -44.0233 5.2860 11.6000 -17.4897 3.1404 19.6955 -23.0242 7.4048 -1.4798 -142.4007 -238.3947 -186.0938 43.3656 -6.2805 24.1813 35.0373 -0.9964 16.1048 -64.4302 -54.5602 -75.1086 7.4663 -7.9305 16.0247 GINC-KIMIK6006 ACATAFFO 2023-09-13T00:00:00.000 0 single point 0 1 Version=EM64L-G09RevD.01 HF=-194.4354897 RMSD=2.976e-09 Dipole=-0.455663,0.2979374,-0.6711394 Quadrupole=0.28755,2.5199002,-2.8074502,-1.8699829,0.2788228,-0.373665 PG=C01 [X(C3H8O1)] 0 -1.099757 0.798796 -0.046047 0 -2.202852 0.783312 -0.04891 0 -0.632109 1.454282 1.140818 0 -0.937027 2.375042 1.105524 0 -0.589689 -0.635744 0.028095 0 -0.947584 -1.217553 -0.827929 0 0.506673 -0.646786 0.023828 0 -0.935826 -1.11839 0.948104 0 -0.613568 1.524642 -1.301807 0 -0.966974 1.020847 -2.208936 0 -0.9836 2.557455 -1.324619 0 0.482232 1.551814 -1.320557