Gaussian 16 GINC-ADMINISTRATOR-SYS-7039A-I STEFANO Title Card Required ES64L-G16RevC.02 22-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 71 71 (6D, 7F) 6-31+G(d,p) UwB97XD TD-FC 6-31+G(d,p) SP #p uwb97xD/6-31+G(d,p) geom=checkpoint guess=read TD=(Nstates=30,root=1) nosymm SCRF=(CPCM,solvent=chloroform) scf=xqc density=current 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442.3618999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;15;17;20;23;25;28;32;33;34;35;36;37;43;45;47;48;49;50;52;54;58;59;60;63;13;30;70;16;9;10;11;12;14;18;19;21;22;24;26;27;29;31;38;39;40;41;42;44;46;51;53;55;56;57;61;62;64;65;66;67;68;69;71/rA:71nC0C0C0C0C0C0C0C0H0H0H0H0N0H0C0O0C0H0H0C0H0H0C0H0C0H0H0C0H0N0H0C0C0C0C0C0C0H0H0H0H0H0C0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5167,-2.6207,-.6196;-.5581,-2.3487,-1.5482;-.7444,-1.0556,-1.9553;.1256,-.0384,-1.4583;1.1706,-.3172,-.5553;1.3899,-1.6015,-.1158;-.5866,-4.5727,-.9611;-1.2598,-3.6395,-1.7716;-1.5308,-.7417,-2.6297;-.033,.982,-1.7878;1.8047,.4887,-.2075;2.183,-1.8439,.5787;.4669,-3.9137,-.2893;-.7175,-5.637,-.867;1.2767,-4.5068,.7802;2.4475,-4.2447,.8059;.5049,-5.289,1.7979;-.1421,-6.0281,1.3185;1.2414,-5.8156,2.4061;-.3429,-4.3436,2.6921;.294,-3.5451,3.0871;-.6643,-4.9484,3.5461;-1.5528,-3.7638,2.0124;-2.2933,-4.4812,1.6594;-1.7656,-2.4605,1.8313;-1.0498,-1.7153,2.1722;-2.6658,-2.0974,1.3452;-2.3543,-3.9033,-2.5637;-2.797,-4.893,-2.5499;-2.9396,-3.0029,-3.411;-2.5671,-2.067,-3.4186;-2.9654,-.1486,-4.999;-4.1546,-.6425,-4.4531;-4.8506,.1351,-3.5206;-4.3552,1.3757,-3.1325;-3.1571,1.8517,-3.6645;-2.4641,1.0901,-4.6019;-2.4239,-.7358,-5.7357;-5.78,-.217,-3.084;-4.9052,1.9694,-2.4103;-2.7719,2.8177,-3.356;-1.5376,1.457,-5.0304;-4.6022,-2.0333,-4.8538;-4.026,-2.3437,-5.7294;-4.3506,-3.0998,-3.7388;-4.5147,-4.0875,-4.1842;-5.2685,-2.979,-2.5279;-6.4961,-3.6477,-2.5263;-4.9099,-2.226,-1.4059;-7.3725,-3.5291,-1.4482;-6.7625,-4.2994,-3.3544;-5.777,-2.1165,-.3233;-3.9495,-1.7221,-1.3707;-7.0151,-2.7582,-.3455;-8.3222,-4.0533,-1.4658;-5.4854,-1.5288,.541;-7.6896,-2.6695,.4995;-6.4189,-.8883,-6.2025;-6.4382,-3.3288,-6.0588;-7.5006,-1.4518,-7.1047;-5.5254,-.6211,-6.7696;-6.7161,-.0454,-5.5823;-6.9734,-2.8533,-7.407;-7.2095,-3.8249,-5.4713;-5.5703,-3.9816,-6.1361;-8.4607,-1.4947,-6.5813;-7.6232,-.8369,-7.9971;-7.7396,-3.5328,-7.7814;-6.1667,-2.8065,-8.1438;-6.0405,-2.0568,-5.3034;-6.6258,-2.0065,-4.4636; g16 /home/administrator/Gaussian16/g16/l1.exe "/tmp/Gau-20861.inp" -scrdir="/tmp/" oldchk=freq100_B.chk chk=im-p67-end-MECP_TD3-wB97XD_6-31plGdp_CPCM-CCl3_optimisedener.chk mem=24gb nproc=15 #p uwb97xD/6-31+G(d,p) geom=checkpoint guess=read TD=(Nstates=30,root= 1/29=2,30=1,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=1,6=6,7=111,11=2,14=-4,25=1,30=1,70=2101,71=1,72=7,74=-58,116=2/1,2,3,8 4/5=1/1 5/5=2,8=3,13=1,38=6,53=7/2,8 8/6=1,10=2,107=1,108=30/1 9/8=1,15=1,41=30,42=1,70=2/14 10/5=4,13=10,28=1,31=1/2 6/7=2,8=2,9=2,10=2,22=-1/1 99/5=1,9=1/99 Title Card Required 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 12 12 12 12 12 12 12 12 1 1 1 1 14 1 12 16 12 1 1 12 1 1 12 1 12 1 1 12 1 14 1 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 14 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 2 1 0 0 0 1 1 0 1 1 0 1 0 1 1 0 1 2 1 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 0 1 1 1 1 1 1 2 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 (Enter /home/administrator/Gaussian16/g16/l101.exe) 0.10000e-02 0.10000e-05 F 71 1.00e+00 60 T 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. NBasis= 859 RedAO= T EigKep= 1.06D-06 NBF= 859 NBsUse= 854 1.00D-06 EigRej= 7.59D-07 NBFU= 854 Grimme-D2 -0.0756730027 C-PCM UFF Total charges None On-the-fly selection Chloroform 4.711300 2.090627 0.1940046 0.0688957 0.0612895 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= 844 841 844 844 844 MxSgAt= 71 MxSgA2= 71. 1 open 1 1 1 -1479.08206381080 -1479.09296432115 -0.010900510347 -1479.12395560376 -0.030991282608 -1479.12536913416 -0.001413530402 -1479.12628727164 -0.000918137482 -1479.12673790398 -0.000450632335 -1479.12696425610 -0.000226352117 -1479.12716485040 -0.000200594306 -1479.12731848282 -0.000153632423 -1479.12749694001 -0.000178457187 -1479.12768000193 -0.000183061924 -1479.12784576153 -0.000165759596 -1479.12793816723 -0.000092405700 -1479.12796178311 -0.000023615878 -1479.12797316469 -0.000011381581 -1479.12797468505 -0.000001520359 -1479.12797497822 -0.000000293174 -1479.12797501975 -0.000000041523 -1479.12797504089 -0.000000021148 -1479.12797504831 -0.000000007421 -1479.12797504954 -0.000000001228 -1479.12797504999 -0.000000000445 -1479.12797505007 -0.000000000079 -1479.12797505006 0.000000000003 -1479.12797504991 0.000000000153 -1479.12797505012 -0.000000000205 -1479.12797505016 -0.000000000045 -1479.12797504997 0.000000000195 -1479.12797504998 -0.000000000010 -1479.12797505 29 2.0647 1.465426409824e+03 -1.114046796626e+04 4.311077371036e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3219728530 LenY= 3218989790 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.0647 1 3.031-?Sym 0.4902 2529.17 0.0002 2.047 -1479.10995990 2 3.068-?Sym 1.7716 699.86 0.0003 2.103 3 3.064-?Sym 2.0366 608.77 0.0000 2.097 4 3.059-?Sym 2.3859 519.66 0.0225 2.089 5 3.039-?Sym 2.5827 480.07 0.0458 2.059 6 3.088-?Sym 2.6346 470.59 0.0126 2.135 7 3.051-?Sym 2.8426 436.16 0.0035 2.077 8 3.050-?Sym 3.0140 411.35 0.0003 2.075 9 3.155-?Sym 3.1971 387.81 0.1395 2.239 10 3.068-?Sym 3.2512 381.35 0.0241 2.103 11 3.057-?Sym 3.3098 374.59 0.0037 2.087 12 4.144-?Sym 3.7237 332.96 0.0002 4.042 13 3.116-?Sym 3.7415 331.38 0.0002 2.177 14 4.118-?Sym 3.7535 330.32 0.0000 3.988 15 3.114-?Sym 3.7665 329.18 0.0766 2.174 16 3.745-?Sym 4.1003 302.38 0.0037 3.256 17 3.593-?Sym 4.1363 299.75 0.0018 2.977 18 3.069-?Sym 4.1891 295.97 0.1547 2.104 19 3.107-?Sym 4.2254 293.43 0.0039 2.164 20 3.106-?Sym 4.2411 292.34 0.0466 2.162 21 3.259-?Sym 4.3691 283.78 0.0094 2.405 22 3.158-?Sym 4.3925 282.26 0.0652 2.244 23 3.409-?Sym 4.4445 278.96 0.0082 2.656 24 3.324-?Sym 4.4542 278.36 0.0138 2.512 25 3.964-?Sym 4.5075 275.06 0.0008 3.679 26 3.110-?Sym 4.6674 265.64 0.0014 2.167 27 4.055-?Sym 4.7210 262.62 0.0004 3.862 28 4.099-?Sym 4.7522 260.90 0.0021 3.950 29 4.109-?Sym 4.7792 259.42 0.0044 3.970 30 4.087-?Sym 4.7911 258.78 0.0083 3.927 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=9.84D-04 Max=7.37D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.28D-04 Max=9.03D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.07D-04 Max=3.08D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.90D-04 Max=1.51D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.57D-05 Max=1.02D-02 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.66D-05 Max=7.15D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.38D-05 Max=4.00D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.21D-05 Max=1.41D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.19D-06 Max=4.98D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.87D-06 Max=5.06D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.70D-06 Max=2.19D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.02D-06 Max=7.81D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.93D-07 Max=4.48D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.32D-07 Max=3.28D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.21D-07 Max=1.28D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.07D-08 Max=4.98D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.36D-08 Max=3.30D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.44D-08 Max=1.75D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.54D-09 Max=6.41D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.15D-09 Max=4.79D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.67D-09 Max=1.45D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.05D-10 Max=5.76D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.08D-10 Max=2.12D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.93D-10 Max=1.24D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.03D-10 Max=8.89D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=5.55D-11 Max=4.03D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=2.95D-11 Max=1.88D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 0 RMS=1.97D-11 Max=7.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 28 iterations. End of Minotr F.D. properties file 721 does not exist. 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 C C C C C C C C H H H H N H C O C H H C H H C H C H H C H N H C C C C C C H H H H H C H C H C C C C H C H C H H H C C C H H C H H H H H H N H 13 13 13 13 13 13 13 13 1 1 1 1 14 1 13 17 13 1 1 13 1 1 13 1 13 1 1 13 1 14 1 13 13 13 13 13 13 1 1 1 1 1 13 1 13 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 14 1 -0.01244 -0.00588 0.01184 -0.00852 0.00774 0.00735 0.02885 -0.01076 -0.00358 -0.00029 -0.00310 -0.00231 0.01515 -0.00817 -0.00335 0.00415 -0.00012 0.00029 -0.00012 0.00044 0.00011 -0.00007 -0.00007 0.00057 0.00005 -0.00008 -0.00006 0.02495 -0.00817 0.07173 -0.00406 0.00009 -0.00027 0.00011 -0.00000 0.00002 0.00005 0.00006 -0.00002 -0.00001 0.00000 -0.00000 -0.00066 -0.00002 0.00352 0.00371 0.01242 0.00120 -0.00118 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