Gaussian 09 GINC-KIMIK2091 EGARCIAP opt freq EM64L-G09RevD.01 5-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 7 7 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 42.0168 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;7/rA:7nC0N0O0H0H0H0H0/rB:;;;;;;/rC:-1.2262,-.1664,.0182;-.1229,.506,-.0454;1.0713,-.1339,.0735;1.0983,-.9022,-.5016;1.9173,.3179,.0334;-1.2032,-1.228,.1503;-2.165,.3407,-.0616; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1227.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 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=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 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=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 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 12 14 16 1 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 1 1 1 1 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 1 1 1 2 3 3 2 6 7 3 4 5 1.2936 1.07 1.07 1.36 0.96 0.96 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 2 2 6 1 2 2 4 1 1 1 2 3 3 3 6 7 7 3 4 5 5 120.2269 119.8865 119.8865 120.0 110.4239 123.2798 109.0773 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 6 7 2 1 1 2 1 1 1 2 2 3 2 2 6 3 3 4 3 3 7 4 5 5 -0.8675 179.1325 180.0 48.578 180.0 138.4471 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 29 100 0.10000e-02 0.10000e-05 F 7 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= 0 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. NBasis= 77 RedAO= T EigKep= 8.29D-04 NBF= 77 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 77 Berny optimization. local minimum Step number 14 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00412 0.03051 0.03753 0.06603 0.09809 0.13505 0.15368 0.16204 0.17502 0.37209 0.37684 0.43226 0.55507 0.57191 0.73721 -1.28700631e-08 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 D1 D2 D3 D4 D5 D6 2.38270 2.05727 2.06362 3.00156 1.84892 1.84876 2.20397 1.96038 2.11884 1.85594 1.84113 1.84041 1.87824 -0.00136 3.14131 -3.14042 2.14726 -2.15101 1.95841 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00002 0.00008 0.00030 0.00013 -0.00009 0.00009 0.00019 -0.00023 0.00007 0.00043 0.00004 -0.00001 -0.00003 -0.00021 0.00000 0.00001 -0.00016 0.00009 0.00007 0.00003 -0.00014 0.00009 -0.00007 0.00012 0.00008 -0.00005 0.00013 0.00003 0.00001 0.00004 -0.00001 -0.00004 -0.00020 -0.00001 -0.00001 -0.00020 0.00012 0.00008 0.00005 -0.00006 0.00039 0.00006 0.00004 0.00017 0.00015 -0.00010 0.00011 0.00044 2.38274 2.05726 2.06358 3.00136 1.84891 1.84875 2.20377 1.96050 2.11892 1.85599 1.84107 1.84080 1.87830 -0.00132 3.14148 -3.14028 2.14716 -2.15091 1.95886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000017 0.000349 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.812884e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 1 1 2 3 3 2 6 7 3 4 5 1.2609 1.0887 1.092 1.5884 0.9784 0.9783 -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 2 2 6 1 2 2 4 1 1 1 2 3 3 3 6 7 7 3 4 5 5 126.278 112.3216 121.4003 106.3378 105.4892 105.4477 107.6153 -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 6 7 2 1 1 1 1 1 2 2 2 2 6 3 3 3 3 7 4 5 -0.0779 179.9838 -179.9331 123.0291 -123.244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0010891906 0 0 0 0 0 0 0 42.0168 AuxInfo=1/0/N:1;2;3;4;5;6;7/rA:7nC0N0O0H0H0H0H0/rB:;;;;;;/rC:-1.2262,-.1664,.0182;-.1229,.506,-.0454;1.0712,-.1339,.0735;1.0983,-.9022,-.5016;1.9173,.3179,.0334;-1.2032,-1.228,.1503;-2.165,.3407,-.0616; 0.000000 1.293600 0.000000 2.298325 1.360000 0.000000 2.492961 1.918961 0.960000 0.000000 3.180625 2.050375 0.960000 1.563854 0.000000 1.070000 2.052301 2.525050 2.414140 3.484388 0.000000 1.070000 2.048829 3.273644 3.519596 4.083468 1.852234 0.000000 71.1320433 10.5069097 9.2826337 -1.04600 -1.02557 -0.88021 -0.85108 -0.77945 -0.64739 -0.61806 -0.18935 -0.15420 -0.09713 -0.05426 -0.05029 -0.03687 -0.01997 0.01308 0.02826 0.04104 0.04848 0.06562 0.08845 0.11965 0.13734 0.14782 0.17966 0.22093 0.24182 0.52031 0.53614 0.62490 0.72004 0.73828 0.75626 0.77719 0.79201 0.85029 0.86614 0.90985 0.92142 0.93639 1.07362 1.13347 1.17082 1.24761 1.32184 1.37651 1.41429 1.66649 1.70612 1.85034 1.87619 1.94973 2.01231 2.03887 2.08254 2.17096 2.22088 2.32546 2.37408 2.43392 2.46887 2.51109 2.68171 2.76715 2.85871 2.88916 3.16594 3.25977 3.31460 3.48788 3.86791 4.19879 4.27969 2.3590 -2.4924 -0.8829 3.5435 -0.4600 -15.0632 -17.0153 0.1444 -1.2918 1.2884 10.3861 -4.2170 -6.1691 0.1444 -1.2918 1.2884 13.1437 -6.6915 -0.4462 3.2617 1.6157 -1.4157 3.0575 -1.3314 -0.8447 1.8487 -56.4996 -30.8039 -15.7011 -0.1652 -0.9303 -0.7663 1.5415 -0.9940 1.1857 -19.6052 -22.8050 -7.8220 1.4893 -1.5900 -0.7031 0 0 0 0 0 0 0 42.0168 AuxInfo=1/0/N:1;2;3;4;5;6;7/rA:7nC0N0O0H0H0H0H0/rB:;;;;;;/rC:-1.2209,-.145,.0676;-.2198,.4646,-.3971;1.0481,-.4249,-.0448;1.48,-.6153,-.9019;1.6444,.161,.4635;-1.2067,-1.0936,.6016;-2.1554,.3872,-.1219; 0.000000 1.260871 0.000000 2.288971 1.588355 0.000000 2.907871 2.076100 0.978407 0.000000 2.908627 2.075519 0.978321 1.579155 0.000000 1.088662 2.097474 2.439102 3.115664 3.117962 0.000000 1.092019 1.956580 3.305741 3.850879 3.851223 1.901709 0.000000 52.3977599 10.1946916 8.9124912 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= 77 77 77 77 77 MxSgAt= 7 MxSgA2= 7. 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= 77 RedAO= T EigKep= 1.32D-03 NBF= 77 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 77 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= 77 77 77 77 77 MxSgAt= 7 MxSgA2= 7. 1 9.28099650e-01 -9.80585399e-01 -3.47364187e-01 1 2 3 4 5 6 7 6 7 8 1 1 1 1 0.066533355 -0.006214250 0.002242068 -0.084418976 0.077470341 -0.004090554 0.014846552 -0.076270019 0.009255458 0.008545584 -0.021665858 -0.007044567 0.004078219 0.030837525 -0.000348097 -0.005646695 -0.017874964 0.002232924 -0.003938038 0.013717225 -0.002247233 0.084418976 0.035093993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -170.053780473404 -170.053783264707 -0.000002791303 -170.053783434160 -0.000000169453 -170.053783443613 -0.000000009454 -170.053783447501 -0.000000003888 -170.053783448034 -0.000000000533 -170.053783448086 -0.000000000052 -170.053783448095 -0.000000000009 -170.053783448094 0.000000000001 -170.053783448 9 1.685510372470e+02 -5.422366220364e+02 1.281181152828e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=9956501. IVT= 37429 IEndB= 37429 NGot= 2952790016 MDV= 2943731576 LenX= 2943731576 LenY= 2943725206 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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT429.300S Thu Dec 5 11:20:35 2024 Mulliken charges: 1 1 2 3 4 5 6 7 C N O H H H H -0.173844 -0.094982 -0.153951 0.438789 0.495404 0.208495 0.280089 1.00000 -0.96800 -0.96208 -0.88160 -0.81100 -0.76015 -0.68546 -0.65707 -0.20064 -0.18986 -0.12236 -0.06212 -0.04692 -0.04683 -0.00925 -0.00862 0.02129 0.03507 0.05978 0.06001 0.09326 0.10522 0.12071 0.13414 0.16509 0.19673 0.29910 0.52176 0.52690 0.61994 0.73184 0.73573 0.74243 0.76631 0.81670 0.83825 0.85441 0.91769 0.92890 0.97439 1.02493 1.16069 1.17719 1.26857 1.31805 1.34724 1.42800 1.49291 1.69395 1.71028 1.82531 1.91395 2.00317 2.03443 2.06279 2.08204 2.25973 2.36653 2.40197 2.41117 2.48267 2.55765 2.56581 2.67981 2.76860 2.81287 3.13357 3.26378 3.31074 3.36803 3.83115 4.10029 4.27328 Mulliken charges: 1 1 2 3 4 5 6 7 C N O H H H H -0.149990 0.004203 -0.353580 0.475132 0.475131 0.264739 0.284366 1.00000 4.97822725e-01 -5.84075098e-01 -3.38201720e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2653 -1.4846 -0.0860 1.9525 -1.1339 -16.1637 -14.7668 -0.2546 -1.6192 1.4037 9.5543 -5.4756 -4.0786 -0.2546 -1.6192 1.4037 9.6103 0.4300 4.9791 1.1096 0.9409 0.3751 6.0957 -1.1697 2.1971 3.7504 -68.9039 -32.7261 -21.3891 0.0388 1.2520 7.0616 3.6250 -1.0951 5.2532 -21.2664 -17.4875 -8.3071 3.5693 -1.5618 0.7057 0 -170.0537834 5.048E-9 2.565E-5 7.1033599,-4.0709897,-3.0323703,-0.1892588,-1.2038159,1.0436195 C01 [X(C1H4N1O1)] 0.5520207 -0.4194584 0.1696242 -0.000068634 0.000008289 0.000008167 0.000032648 -0.000042304 -0.000005819 -0.000004972 0.000055544 0.000005593 -0.000004285 0.000019057 0.000001354 0.000013639 0.000002260 -0.000002536 0.000030470 -0.000005931 -0.000001641 0.000001134 -0.000036914 -0.000005116 42.0168 AuxInfo=1/0/N:1;2;3;4;5;6;7/rA:7nC0N0O0H0H0H0H0/rB:;;;;;;/rC:-1.2209,-.145,.0676;-.2198,.4646,-.3971;1.0481,-.4249,-.0448;1.48,-.6153,-.9019;1.6444,.161,.4635;-1.2067,-1.0936,.6016;-2.1554,.3872,-.1219; Gaussian 09 GINC-KIMIK2091 EGARCIAP opt freq EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 42.0168 AuxInfo=1/0/N:1;2;3;4;5;6;7/rA:7nC0N0O0H0H0H0H0/rB:;;;;;;/rC:-1.2209,-.145,.0676;-.2198,.4646,-.3971;1.0481,-.4249,-.0448;1.48,-.6153,-.9019;1.6444,.161,.4635;-1.2067,-1.0936,.6016;-2.1554,.3872,-.1219; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 12 14 16 1 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 1 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-1228.chk" Berny optimization. R1 R2 R3 R4 R5 R6 1 1 1 2 3 3 2 6 7 3 4 5 1.2609 1.0887 1.092 1.5884 0.9784 0.9783 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 2 2 6 1 2 2 4 1 1 1 2 3 3 3 6 7 7 3 4 5 5 126.278 112.3216 121.4003 106.3378 105.4892 105.4477 107.6153 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 6 7 2 1 1 2 1 1 1 2 2 3 2 2 6 3 3 4 3 3 7 4 5 5 -0.0779 179.9838 -179.9331 123.0291 -123.244 112.2088 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. 0.00420 0.03080 0.03694 0.06307 0.09023 0.09993 0.10885 0.12285 0.13404 0.36033 0.36059 0.39800 0.49684 0.49952 0.76506 Angle between quadratic step and forces= 37.76 degrees. 1 2 0.00022407 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 D1 D2 D3 D4 D5 D6 2.38270 2.05727 2.06362 3.00156 1.84892 1.84876 2.20397 1.96038 2.11884 1.85594 1.84113 1.84041 1.87824 -0.00136 3.14131 -3.14042 2.14726 -2.15101 1.95841 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 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 0.00006 -0.00001 -0.00006 -0.00029 -0.00001 0.00000 -0.00029 0.00016 0.00013 0.00009 -0.00016 0.00045 0.00001 0.00006 0.00020 0.00016 -0.00011 0.00002 0.00044 0.00006 -0.00001 -0.00006 -0.00029 -0.00001 0.00000 -0.00029 0.00016 0.00013 0.00009 -0.00016 0.00045 0.00001 0.00006 0.00020 0.00016 -0.00011 0.00002 0.00044 2.38276 2.05726 2.06356 3.00127 1.84891 1.84876 2.20368 1.96054 2.11897 1.85603 1.84097 1.84086 1.87825 -0.00130 3.14151 -3.14027 2.14715 -2.15099 1.95886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000017 0.000427 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.510101e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 1 1 2 3 3 2 6 7 3 4 5 1.2609 1.0887 1.092 1.5884 0.9784 0.9783 -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 2 2 6 1 2 2 4 1 1 1 2 3 3 3 6 7 7 3 4 5 5 126.278 112.3216 121.4003 106.3378 105.4892 105.4477 107.6153 -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 6 7 2 1 1 1 1 1 2 2 2 2 6 3 3 3 3 7 4 5 -0.0779 179.9838 -179.9331 123.0291 -123.244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 7 7 7 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0010934350 0.000000 1.260871 0.000000 2.288971 1.588355 0.000000 2.907871 2.076100 0.978407 0.000000 2.908627 2.075519 0.978321 1.579155 0.000000 1.088662 2.097474 2.439102 3.115664 3.117962 0.000000 1.092019 1.956580 3.305741 3.850879 3.851223 1.901709 0.000000 52.3977599 10.1946916 8.9124912 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= 77 RedAO= T EigKep= 1.32D-03 NBF= 77 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 77 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= 77 77 77 77 77 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -170.053783448095 -170.053783448 1 1.685510372104e+02 -5.422366217416e+02 1.281181150247e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=9956501. IVT= 37429 IEndB= 37429 NGot= 2952790016 MDV= 2943731576 LenX= 2943731576 LenY= 2943725206 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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 7. Will process 8 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 2952789865 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=9919868. 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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 3.25D-15 4.17D-09 XBig12= 1.42D+01 1.99D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.25D-15 4.17D-09 XBig12= 1.15D+00 2.74D-01. 21 vectors produced by pass 2 Test12= 3.25D-15 4.17D-09 XBig12= 2.34D-02 3.87D-02. 21 vectors produced by pass 3 Test12= 3.25D-15 4.17D-09 XBig12= 1.64D-04 2.94D-03. 21 vectors produced by pass 4 Test12= 3.25D-15 4.17D-09 XBig12= 7.01D-07 1.78D-04. 21 vectors produced by pass 5 Test12= 3.25D-15 4.17D-09 XBig12= 2.47D-09 9.40D-06. 12 vectors produced by pass 6 Test12= 3.25D-15 4.17D-09 XBig12= 1.05D-11 8.21D-07. 3 vectors produced by pass 7 Test12= 3.25D-15 4.17D-09 XBig12= 4.15D-14 5.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 141 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 23.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 33.742 -0.672 19.219 -1.822 -2.125 16.730 34.793 0.246 21.476 -2.315 -2.786 18.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT97.100S Thu Dec 5 11:20:48 2024 -0.96800 -0.96208 -0.88160 -0.81100 -0.76015 -0.68546 -0.65707 -0.20064 -0.18986 -0.12236 -0.06212 -0.04692 -0.04683 -0.00925 -0.00862 0.02129 0.03507 0.05978 0.06001 0.09326 0.10522 0.12071 0.13414 0.16509 0.19673 0.29910 0.52176 0.52690 0.61994 0.73184 0.73573 0.74243 0.76631 0.81670 0.83825 0.85441 0.91769 0.92890 0.97439 1.02493 1.16069 1.17719 1.26857 1.31805 1.34724 1.42800 1.49291 1.69395 1.71028 1.82531 1.91395 2.00317 2.03443 2.06279 2.08204 2.25973 2.36653 2.40197 2.41117 2.48267 2.55765 2.56581 2.67981 2.76860 2.81287 3.13357 3.26378 3.31074 3.36803 3.83115 4.10029 4.27328 Mulliken charges: 1 1 2 3 4 5 6 7 C N O H H H H -0.149991 0.004203 -0.353580 0.475132 0.475131 0.264739 0.284366 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 C N O 0.399114 0.004203 0.596683 1.00000 4.97822813e-01 -5.84075048e-01 -3.38202218e-02 3.37418442e+01 -6.72430453e-01 1.92194561e+01 -1.82198620e+00 -2.12498054e+00 1.67302455e+01 -0.0010 -0.0009 0.0014 10.8754 26.1016 53.1675 201.2246 476.6508 579.5709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 201.1933 476.6480 579.5696 731.4709 923.4689 1072.5506 1084.2742 1103.0085 1388.3343 1652.8122 1733.5661 3144.5030 3264.8056 3671.2230 3766.2369 1.1449 3.1189 4.1274 1.0558 1.1901 1.1713 1.6309 1.3326 1.1253 1.0977 5.2757 1.0592 1.1254 1.0436 1.0866 0.0273 0.4175 0.8168 0.3328 0.5980 0.7939 1.1297 0.9552 1.2779 1.7668 9.3415 6.1708 7.0673 8.2876 9.0807 113.1638 76.6145 61.4455 1.8850 211.2062 0.2638 37.0508 39.6011 23.9306 145.2244 1.1781 47.2845 44.4633 321.6531 324.1617 -0.01 -0.03 -0.05 0.01 0.04 0.07 0.00 0.02 0.03 -0.37 -0.59 -0.02 0.30 0.25 -0.57 -0.02 -0.08 -0.14 -0.01 -0.03 -0.05 0.22 -0.07 0.01 0.10 0.09 -0.07 -0.28 0.03 0.02 -0.16 -0.22 0.13 -0.16 -0.21 0.16 0.66 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0.25 0.05 0.12 0.22 -0.10 -0.14 -0.28 0.34 -0.16 -0.06 -0.44 0.25 0.06 0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.54 0.31 -0.67 0.37 -0.13 -0.04 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.68 0.38 0.54 -0.30 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 -0.29 0.16 0.62 -0.42 -0.42 -0.39 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.06 0.31 -0.14 -0.63 -0.42 -0.42 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 6 7 8 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 6 7 8 1 1 1 1 12.00000 14.00307 15.99491 1.00783 1.00783 1.00783 1.00783 46.02929 34.44310 177.02754 202.49571 0.98671 0.12547 0.10328 -0.16024 0.85711 0.48958 -0.0271 -0.49963 0.86582 asymmetric 1 2.51469 0.48927 0.42773 52.39776 10.19469 8.91249 148299.0 289.47 685.79 833.87 1052.42 1328.66 1543.16 1560.03 1586.98 1997.50 2378.03 2494.21 4524.23 4697.32 5282.06 5418.77 0.056484 0.060530 0.061474 0.031495 -169.997299 -169.993253 -169.992309 -170.022289 37.983 12.478 63.097 0.000 0.000 0.000 0.889 2.981 37.405 0.889 2.981 21.740 36.206 6.516 3.953 1 0.638 1.838 2.122 2 0.833 1.302 0.719 3 0.936 1.075 0.486 0.326153e-14 -14.486579 -33.356582 0.312075e+12 11.494259 26.466510 0.211246e-25 -25.675212 -59.119360 1 0.990610e+00 -0.004097 -0.009434 2 0.351888e+00 -0.453596 -1.044443 3 0.263036e+00 -0.579984 -1.335463 0.202128e+01 0.305627 0.703732 1 0.160964e+01 0.206730 0.476013 2 0.111141e+01 0.045875 0.105632 3 0.106497e+01 0.027336 0.062944 0.100000e+01 0.000000 0.000000 0.122746e+08 7.089007 16.323041 0.125784e+05 4.099626 9.439737 opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2653 -1.4846 -0.0860 1.9525 -1.1339 -16.1637 -14.7668 -0.2546 -1.6192 1.4037 9.5543 -5.4756 -4.0786 -0.2546 -1.6192 1.4037 9.6103 0.4300 4.9791 1.1096 0.9409 0.3751 6.0957 -1.1697 2.1971 3.7504 -68.9039 -32.7261 -21.3891 0.0388 1.2520 7.0616 3.6250 -1.0951 5.2532 -21.2664 -17.4875 -8.3071 3.5693 -1.5618 0.7057 0 -170.0537834 8.975E-10 2.565E-5 0.0564841 0.0605303 C01 [X(C1H4N1O1)] 0.5520208 -0.4194584 0.1696242 -0.0063232 0.0295838 0.0017899 -0.0712157 0.1691712 -0.0026944 0.0578681 -0.0144238 0.1505255 0.9343791 -0.3315933 0.0554254 -0.4747183 0.1224115 -0.1108283 0.1349715 -0.1275983 -0.1174563 -1.1463527 0.2269818 -0.0247107 0.5039478 -0.406222 0.0131619 -0.1785206 0.0459133 -0.280683 0.3791642 -0.0163835 -0.0790754 -0.0509686 0.4185368 0.0634057 -0.1934261 0.0759906 0.4366599 0.4388816 0.058489 0.0680719 0.1406685 0.3498563 0.0153548 0.1550251 0.0083719 0.4455838 0.1490892 0.0503179 -0.0215457 0.0277777 0.1876371 0.0060863 -0.0085843 0.0031873 0.2036204 0.2511618 -0.0173955 0.0000446 -0.0754913 0.1586092 0.0155139 0.0326663 0.0085588 0.1617497 33.7418442|-0.6724305|19.2194561|-1.8219862|-2.1249805|16.7302455 -0.000068631 0.000008291 0.000008164 0.000032647 -0.000042300 -0.000005825 -0.000004961 0.000055549 0.000005592 -0.000004289 0.000019059 0.000001360 0.000013635 0.000002255 -0.000002539 0.000030470 -0.000005940 -0.000001635 0.000001129 -0.000036913 -0.000005118 42.0168 AuxInfo=1/0/N:1;2;3;4;5;6;7/rA:7nC0N0O0H0H0H0H0/rB:;;;;;;/rC:-1.2209,-.145,.0676;-.2198,.4646,-.3971;1.0481,-.4249,-.0448;1.48,-.6153,-.9019;1.6444,.161,.4635;-1.2067,-1.0936,.6016;-2.1554,.3872,-.1219;