Gaussian 09 12-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 9 (5D, 7F) 6-311+G(d,p) UB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethanol) nosymm scf=maxcyc=512 76.0562 0 2 AuxInfo=1/0/N:5,2,4,1,3,9/E:(2,3)(5,6)/CRV:2.2,3.2,4.3,5.1,6.1/rA:9nC3C2N1C2CHHHN1/rB:s1;s2;s1;s1;s5;s5;s5;s4;/rC:-.024,.299,.0001;-1.1996,-.469,.0001;-2.1915,-1.0912,.0001;1.2051,-.3873,-.0001;-.0614,1.803,.0002;.4557,2.1922,.8855;.4582,2.1924,-.8834;-1.0906,2.1645,-.0011;2.2388,-.9349,0; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16000.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethano 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 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 12 12 14 12 12 1 1 1 14 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 0 0 2 0 0 1 1 1 2 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) 0.10000e-02 0.10000e-05 F 9 1.00e+00 60 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 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= 150 RedAO= T EigKep= 1.44D-05 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Grimme-D3 -0.0040804899 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:5,2,4,1,3,9/E:(2,3)(5,6)/CRV:2.2,3.2,4.3,5.1,6.1/rA:9nC3C2N1C2CHHHN1/rB:s1;s2;s1;s1;s5;s5;s5;s4;/rC:-.024,.299,.0001;-1.1996,-.469,.0001;-2.1915,-1.0912,.0001;1.2051,-.3873,0;-.0614,1.803,.0002;.4557,2.1922,.8855;.4582,2.1924,-.8834;-1.0906,2.1645,-.0011;2.2388,-.9349,0; 0.000000 1.404258 0.000000 2.575016 1.170866 0.000000 1.407758 2.406114 3.468759 0.000000 1.504435 2.541173 3.593565 2.530115 0.000000 2.144302 3.256660 4.309528 2.828360 1.096596 0.000000 2.144332 3.257656 4.310897 2.827243 1.096573 1.768905 0.000000 2.148882 2.635760 3.436786 3.432520 1.090885 1.782684 1.782733 0.000000 2.577393 3.469874 4.433080 1.169792 3.575883 3.707035 3.705551 4.548787 0.000000 5.6983063 2.8792478 1.9358693 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= 156 156 156 156 156 MxSgAt= 9 MxSgA2= 9. 1 open 1 1 1 -263.621756157142 -263.652032293400 -0.030276136258 -263.710654365315 -0.058622071915 -263.593875093600 0.116779271716 -263.735347633631 -0.141472540032 -263.744454616239 -0.009106982608 -263.744521399153 -0.000066782914 -263.744534151348 -0.000012752195 -263.744535818531 -0.000001667183 -263.744536187235 -0.000000368704 -263.744536348397 -0.000000161162 -263.744536381659 -0.000000033262 -263.744536384399 -0.000000002740 -263.744536384611 -0.000000000212 -263.744536384644 -0.000000000033 -263.744536384652 -0.000000000008 -263.744536384651 0.000000000000 -263.744536385 17 0.7700 2.625337406429e+02 -9.629335663859e+02 2.616887365909e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=132814038. IVT= 343936 IEndB= 343936 NGot= 5502926848 MDV= 5374315963 LenX= 5374315963 LenY= 5374291186 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7700 1 2 3 4 5 6 7 8 9 C C N C C H H H N 13 13 14 13 13 1 1 1 14 0.04916 -0.04765 0.01673 -0.04600 -0.02145 0.01829 0.01823 0.00019 0.01556 55.26916 -53.56483 5.40432 -51.71787 -24.11511 81.77004 81.48067 0.85324 5.02836 19.72141 -19.11326 1.92840 -18.45422 -8.60487 29.17758 29.07433 0.30446 1.79424 18.43581 -17.86730 1.80269 -17.25123 -8.04394 27.27555 27.17903 0.28461 1.67728 1 2 3 4 5 6 7 8 9 -0.422388 0.095060 -0.349734 0.099255 -0.019450 -0.003509 -0.003474 -0.000946 -0.331271 -0.422475 0.031344 -0.309940 0.021612 -0.006447 0.007017 0.007017 0.005943 -0.282833 0.844863 -0.126403 0.659674 -0.120867 0.025896 -0.003508 -0.003543 -0.004997 0.614104 1 2 3 4 5 6 7 8 9 0.000065 0.064865 -0.042935 -0.056699 -0.000556 0.003932 0.003951 -0.006664 0.037481 0.000123 -0.000002 0.000015 -0.000011 0.000004 0.004116 -0.004112 -0.000002 -0.000084 -0.000097 0.000006 -0.000048 0.000001 -0.000004 0.006077 -0.006061 -0.000007 0.000084 -0.4732 0.881 1.0E-4 0.881 0.4732 0.0 1.0E-4 -1.0E-4 1.0 -0.4225 -0.4224 0.8449 -56.697 -56.676 113.372 -20.231 -20.223 40.454 -18.912 -18.905 37.817 1 C 13 0.0 0.0 1.0 -0.5288 0.8488 0.0 0.8488 0.5288 0.0 -0.1264 -0.0091 0.1355 -16.962 -1.216 18.178 -6.053 -0.434 6.487 -5.658 -0.406 6.064 2 C 13 0.8428 0.5383 0.0 -0.5383 0.8428 1.0E-4 0.0 0.0 1.0 -0.3772 -0.2825 0.6597 -14.546 -10.896 25.442 -5.19 -3.888 9.078 -4.852 -3.635 8.487 3 N 14 1.0E-4 0.0 1.0 0.4664 0.8846 0.0 0.8846 -0.4664 0.0 -0.1209 -0.0083 0.1291 -16.219 -1.111 17.331 -5.787 -0.397 6.184 -5.41 -0.371 5.781 4 C 13 0.9991 0.0426 -1.0E-4 -0.0426 0.9991 1.0E-4 1.0E-4 -1.0E-4 1.0 -0.0195 -0.0064 0.0259 -2.613 -0.862 3.475 -0.932 -0.308 1.24 -0.872 -0.287 1.159 5 C 13 -0.5936 -0.1647 0.7877 0.7324 -0.5163 0.4439 0.3336 0.8404 0.4271 -0.0079 -0.0038 0.0117 -4.205 -2.02 6.224 -1.5 -0.721 2.221 -1.402 -0.674 2.076 6 H 1 0.5898 0.1652 0.7905 0.7347 -0.5159 -0.4404 0.3351 0.8405 -0.4257 -0.0079 -0.0038 0.0117 -4.203 -2.019 6.222 -1.5 -0.72 2.22 -1.402 -0.673 2.075 7 H 1 0.7369 0.4488 0.5054 -0.4319 -0.2626 0.8629 -0.52 0.8542 -3.0E-4 -0.005 -0.005 0.01 -2.671 -2.665 5.335 -0.953 -0.951 1.904 -0.891 -0.889 1.78 8 H 1 PT208.600S 2024-07-12T09:06:05.000 -10.20851 -0.95851 -0.94680 -0.85996 -0.72217 -0.62993 -0.49414 -0.47834 -0.43549 -0.41881 -0.41279 -0.40896 -0.39041 -0.37585 -0.37135 -0.27339 -0.03888 -0.00955 -0.00406 0.01334 0.02842 0.02975 0.03929 0.06062 0.06211 0.07305 0.07320 0.08266 0.09026 0.09524 0.11416 0.13018 0.13502 0.14785 0.16503 0.16711 0.18301 0.19411 0.20481 0.21235 0.21617 0.21973 0.22696 0.23988 0.24635 0.25280 0.26357 0.27074 0.31690 0.33193 0.41618 0.44957 0.48622 0.50049 0.53502 0.55238 0.58155 0.59577 0.59783 0.61830 0.62827 0.63876 0.65865 0.70647 0.71900 0.75453 0.77993 0.80451 0.83018 0.85298 0.86152 0.87929 0.89228 0.93226 0.96555 0.97824 1.02098 1.02960 1.07974 1.20183 1.25335 1.26673 1.28056 1.31324 1.36797 1.42739 1.44807 1.46519 1.51561 1.53211 1.56268 1.62107 1.62839 1.65747 1.70483 1.81833 1.84596 1.89359 1.98263 1.99391 2.03621 2.03878 2.04311 2.06585 2.12141 2.23214 2.32802 2.41687 2.46819 2.48362 2.50104 2.56068 2.56531 2.61146 2.63485 2.73770 2.80893 2.81954 2.82369 2.84627 2.89235 2.94397 2.99418 2.99666 3.01578 3.06256 3.11890 3.14847 3.36977 3.74503 3.75116 3.84195 3.92544 3.93143 3.97519 3.99208 4.11297 4.53103 4.54419 23.54746 23.90499 24.38593 24.43988 35.78300 35.81925 -14.35393 -14.35386 -10.28221 -10.25534 -10.25481 -10.20894 -0.94839 -0.93671 -0.84038 -0.71665 -0.62491 -0.48781 -0.45628 -0.43336 -0.40987 -0.40121 -0.39547 -0.37228 -0.36835 -0.36755 -0.16714 -0.03703 -0.00288 0.00599 0.01313 0.02912 0.03053 0.04286 0.06128 0.06253 0.07435 0.07727 0.08366 0.09914 0.10659 0.11492 0.13096 0.13505 0.15255 0.17146 0.17339 0.18407 0.19511 0.20702 0.21672 0.21891 0.22061 0.23336 0.24140 0.25093 0.25451 0.26428 0.27290 0.32040 0.33590 0.41995 0.45069 0.48758 0.50426 0.53396 0.54969 0.58693 0.59477 0.60191 0.62766 0.64155 0.64246 0.65970 0.70824 0.72267 0.76059 0.78211 0.80996 0.84040 0.87083 0.87806 0.88150 0.89498 0.93539 0.96859 0.99146 1.02548 1.03164 1.09862 1.20004 1.25294 1.26341 1.27923 1.31567 1.37856 1.43133 1.45082 1.46780 1.51665 1.53569 1.56708 1.63200 1.63223 1.66183 1.70787 1.83781 1.87756 1.91110 1.98884 2.00452 2.05452 2.05892 2.05981 2.08122 2.12974 2.24381 2.33118 2.41983 2.47523 2.48965 2.50220 2.56461 2.57971 2.61462 2.63839 2.74098 2.81114 2.81995 2.82655 2.85302 2.89105 2.94365 2.99824 3.01711 3.03363 3.06365 3.12357 3.15292 3.37198 3.75123 3.75589 3.84878 3.95155 3.95713 3.98237 3.99900 4.12242 4.53685 4.54996 23.55508 23.90480 24.38740 24.43760 35.78948 35.82573 -0.1064 5.0468 0.0004 5.0479 -50.4435 -33.8464 -33.8205 -0.5147 0.0001 0.0011 -11.0734 5.5238 5.5496 -0.5147 0.0001 0.0011 -1.8691 18.1067 -0.0057 1.5903 24.4282 -0.0076 1.0597 2.8770 -0.0020 -0.0005 -608.4384 -275.4314 -41.6000 -8.6919 0.0077 -7.0365 -0.0044 0.0067 0.0026 -152.4451 -89.0384 -51.2686 -0.0087 0.0017 0.4434 GINC-KIMIK2187 EGARCIAP 2024-07-12T00:00:00.000 0 Single point 0 2 Version=EM64L-G09RevD.01 HF=-263.7445364 S2=0.769972 S2-1=0. S2A=0.750291 RMSD=3.420e-09 Dipole=-0.0418651,1.9855444,0.0001571 Quadrupole=-8.232799,4.1067733,4.1260257,-0.3826515,0.0000654,0.0008339 PG=C01 [X(C4H3N2)] 0 -0.024015 0.299035 0.000107 0 -1.199643 -0.468975 0.000109 0 -2.191518 -1.091158 0.000099 0 1.205085 -0.387329 -0.000048 0 -0.061372 1.803006 0.000216 0 0.455706 2.192184 0.885481 0 0.458244 2.192435 -0.883422 0 -1.090609 2.164529 -0.001146 0 2.238807 -0.934898 0.000034