Gaussian 16 GINC-GALALLOS MANU Title Card Required EM64L-G16RevC.01 30-Oct-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(C7H7O)] UM062X Gen Freq #p freq=noraman gen integral=grid=ultrafine m062x scrf(SMD,solvent=acetonitrile) 100.0743 0 2 AuxInfo=1/0/N:13,3,2,4,1,5,6,12/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHHOC3HH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;s12;s13;s13;/rC:.4007,-1.2982,.0054;1.7623,-1.0295,.0782;2.2251,.2874,.0616;1.3126,1.3342,-.0361;-.0571,1.0827,-.1141;-.5016,-.2382,-.0853;.0216,-2.315,.0232;2.465,-1.8536,.1519;3.2887,.4935,.1203;1.663,2.3614,-.0601;-.7658,1.8977,-.2127;-1.8297,-.5769,-.1742;-2.7645,.3603,.1563;-3.7741,.0045,.0014;-2.526,1.0346,.9731; g16 Output=acn-opt-m062x-anisyl-rad-conf1-freq.log nprocshared=16 mem=32GB #p freq=noraman gen integral=grid=ultrafine m062x scrf(SMD,solvent=ace 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=2,72=2,74=-55,75=-5,140=1/1,2,3 4//1 5/5=2,38=5,53=2,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 12 12 12 12 12 12 1 1 1 1 1 16 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 0 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 -0.0000000 -0.0000000 -0.0000000 (Enter /home/prog/g16/l101.exe) Berny optimization. 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 NBasis= 151 RedAO= T EigKep= 4.71D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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. 0.00135 0.00294 0.00753 0.01358 0.01601 0.02918 0.03052 0.03797 0.04781 0.05109 0.05539 0.05926 0.06955 0.07457 0.08301 0.09242 0.10049 0.11874 0.14450 0.18537 0.19754 0.20151 0.21988 0.25193 0.28980 0.37478 0.45571 0.48690 0.68399 0.70274 0.81184 0.91241 0.96706 0.98994 1.05607 1.12525 1.17393 1.32757 1.36696 Angle between quadratic step and forces= 78.64 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000030 0.005089 0.001557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.832192e-07 (5D, 7F) 12 6-31+G(d,p) 1 2 3 4 5 6 13 7 8 9 10 11 14 15 6-31G(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 15 15 15 1.00e+00 60 F PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:13,3,2,4,1,5,6,12/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHHOC3HH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;s12;s13;s13;/rC:.4006,-1.2982,.0055;1.7623,-1.0295,.0782;2.2251,.2874,.0616;1.3126,1.3342,-.0361;-.0571,1.0827,-.1141;-.5016,-.2382,-.0853;.0216,-2.315,.0232;2.465,-1.8536,.1519;3.2887,.4935,.1203;1.663,2.3614,-.0601;-.7658,1.8977,-.2127;-1.8297,-.5769,-.1742;-2.7645,.3603,.1563;-3.7741,.0045,.0014;-2.526,1.0346,.9731; 0.000000 1.389827 0.000000 2.417841 1.396002 0.000000 2.786183 2.408860 1.392126 0.000000 2.427424 2.794445 2.423228 1.394818 0.000000 1.394958 2.403840 2.780831 2.401310 1.393966 0.000000 1.085307 2.164607 3.410201 3.871277 3.401358 2.144433 0.000000 2.142796 1.085482 2.156288 3.394912 3.879917 3.386265 2.489939 0.000000 3.400562 2.156626 1.084913 2.153177 3.405371 3.865743 4.309357 2.487570 0.000000 3.871696 3.395164 2.152208 1.085542 2.144019 3.382895 4.956745 4.295795 2.482805 0.000000 3.409079 3.878766 3.407931 2.160683 1.084522 2.155930 4.292121 4.964210 4.303682 2.477406 0.000000 2.350900 3.629172 4.152585 3.680400 2.428957 1.373431 2.546940 4.492268 5.237346 4.565674 2.693888 0.000000 3.576478 4.735995 4.991044 4.196220 2.815105 2.353090 3.864814 5.678804 6.054732 4.863548 2.548454 1.364350 0.000000 4.373230 5.632651 6.006175 5.257757 3.871908 3.282577 4.448289 6.511623 7.080658 5.926289 3.560888 2.037058 1.081602 0.000000 3.865680 4.842665 4.895154 3.980356 2.698100 2.615026 4.314181 5.824625 5.901753 4.513966 2.291185 2.097203 1.085723 1.887609 0.000000 C7H7O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:13,3,2,4,1,5,6,12/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHHOC3HH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;s12;s13;s13;/rC:.4006,-1.2982,.0055;1.7623,-1.0295,.0782;2.2251,.2874,.0616;1.3126,1.3342,-.0361;-.0571,1.0827,-.1141;-.5016,-.2382,-.0853;.0216,-2.315,.0232;2.465,-1.8536,.1519;3.2887,.4935,.1203;1.663,2.3614,-.0601;-.7658,1.8977,-.2127;-1.8297,-.5769,-.1742;-2.7645,.3603,.1563;-3.7741,.0045,.0014;-2.526,1.0346,.9731; 5.1321975 1.6249078 1.2474466 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= 159 159 159 159 159 MxSgAt= 15 MxSgA2= 15. 1 open 1 1 1 -345.797721451071 -345.885328512369 -0.087607061298 -345.961972014757 -0.076643502388 -345.965129189617 -0.003157174860 -345.965946077574 -0.000816887958 -345.966042905320 -0.000096827746 -345.966077960757 -0.000035055437 -345.966084574957 -0.000006614200 -345.966085310417 -0.000000735460 -345.966085552944 -0.000000242527 -345.966085576004 -0.000000023060 -345.966085581878 -0.000000005874 -345.966085583272 -0.000000001394 -345.966085583728 -0.000000000456 -345.966085583796 -0.000000000068 -345.966085583807 -0.000000000010 -345.966085584 16 0.7542 3.437648882603e+02 -1.476718576618e+03 4.511358086117e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294912085 LenY= 4294886363 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. Fock matrices will be formed incrementally for 20 cycles. 0.7542 Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 4464 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=147440705. 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4294967296 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.45D-14 2.08D-09 XBig12= 1.35D+02 4.29D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.45D-14 2.08D-09 XBig12= 1.23D+01 8.32D-01. 45 vectors produced by pass 2 Test12= 1.45D-14 2.08D-09 XBig12= 2.35D-01 1.35D-01. 45 vectors produced by pass 3 Test12= 1.45D-14 2.08D-09 XBig12= 2.58D-03 7.59D-03. 45 vectors produced by pass 4 Test12= 1.45D-14 2.08D-09 XBig12= 1.95D-05 6.37D-04. 45 vectors produced by pass 5 Test12= 1.45D-14 2.08D-09 XBig12= 1.76D-07 4.89D-05. 44 vectors produced by pass 6 Test12= 1.45D-14 2.08D-09 XBig12= 1.09D-09 3.43D-06. 12 vectors produced by pass 7 Test12= 1.45D-14 2.08D-09 XBig12= 5.47D-12 2.44D-07. 3 vectors produced by pass 8 Test12= 1.45D-14 2.08D-09 XBig12= 3.62D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 329 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.587 -3.269 116.009 2.888 -0.049 43.191 120.668 -0.446 106.210 3.536 -0.092 43.370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C H H H H H O C H H 13 13 13 13 13 13 1 1 1 1 1 17 13 1 1 0.00154 -0.00179 0.00259 -0.00195 0.00277 0.00046 -0.00031 0.00006 -0.00026 0.00027 -0.00043 0.02749 0.20401 -0.01066 -0.00828 1.72757 -2.01781 2.91675 -2.19270 3.10839 0.51728 -1.37477 0.28872 -1.15062 1.20498 -1.93270 -16.66264 229.34559 -47.66188 -37.00388 0.61644 -0.72001 1.04077 -0.78241 1.10915 0.18458 -0.49055 0.10302 -0.41057 0.42997 -0.68963 -5.94565 81.83621 -17.00694 -13.20391 0.57626 -0.67307 0.97292 -0.73141 1.03685 0.17255 -0.45857 0.09631 -0.38381 0.40194 -0.64468 -5.55806 76.50145 -15.89829 -12.34317 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.001935 0.005226 -0.006012 0.007411 -0.000134 0.027106 0.001077 0.001533 0.002768 0.002371 0.011141 -0.312419 -0.456980 0.053601 -0.055549 -0.009567 0.002101 -0.010289 0.001235 -0.004513 -0.003152 0.002077 -0.000496 -0.001969 -0.000793 -0.000954 -0.029483 0.067566 -0.030002 0.015022 0.011502 -0.007327 0.016301 -0.008646 0.004647 -0.023953 -0.003154 -0.001038 -0.000799 -0.001578 -0.010186 0.341902 0.389414 -0.023599 0.040528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.003458 -0.000806 -0.000192 0.000780 -0.003536 -0.000999 -0.003739 -0.000569 0.000473 0.001275 0.009747 -0.002636 0.096653 0.043894 0.026058 -0.005509 0.001243 0.001617 0.000590 -0.008220 0.007462 0.000046 0.000072 0.000114 0.000059 0.002457 0.050545 -0.112208 0.018692 0.017232 0.001616 -0.000428 -0.001744 -0.000298 0.015954 0.003706 0.000293 -0.000014 -0.000039 -0.000049 -0.001758 -0.473045 -0.686653 -0.020238 0.035020 0.3725 0.9277 0.0247 0.859 -0.3547 0.3691 -0.3511 0.1163 0.9291 -0.0109 -0.0029 0.0138 -1.464 -0.386 1.85 -0.523 -0.138 0.66 -0.488 -0.129 0.617 1 C 13 -0.0951 0.0365 0.9948 0.2404 0.9706 -0.0127 0.966 -0.2379 0.1011 -0.0075 0.0019 0.0056 -1.001 0.256 0.745 -0.357 0.091 0.266 -0.334 0.085 0.249 2 C 13 0.0201 0.9978 0.064 0.9972 -0.0154 -0.0731 0.072 -0.0652 0.9953 -0.0104 -0.0061 0.0165 -1.396 -0.822 2.219 -0.498 -0.293 0.792 -0.466 -0.274 0.74 3 C 13 -0.0382 0.033 0.9987 -0.1201 0.9921 -0.0374 0.992 0.1213 0.034 -0.0087 0.0012 0.0075 -1.165 0.155 1.01 -0.416 0.055 0.36 -0.388 0.052 0.337 4 C 13 -0.1451 0.767 -0.625 0.9084 0.3536 0.2231 -0.3922 0.5353 0.7481 -0.0168 -0.0035 0.0204 -2.26 -0.474 2.734 -0.806 -0.169 0.976 -0.754 -0.158 0.912 5 C 13 -0.1411 -0.1669 0.9758 -0.0089 0.9859 0.1673 0.9899 -0.0149 0.1406 -0.0257 -0.0025 0.0282 -3.444 -0.337 3.782 -1.229 -0.12 1.349 -1.149 -0.113 1.261 6 C 13 -0.1503 -0.1602 0.9756 0.738 0.6384 0.2185 -0.6579 0.7528 0.0223 -0.0032 -0.0021 0.0054 -1.712 -1.144 2.856 -0.611 -0.408 1.019 -0.571 -0.382 0.953 7 H 1 -0.0286 -0.0035 0.9996 0.2525 0.9675 0.0107 0.9672 -0.2527 0.0268 -0.001 -6.0E-4 0.0017 -0.555 -0.344 0.899 -0.198 -0.123 0.321 -0.185 -0.115 0.3 8 H 1 -0.0993 0.9942 0.0408 -0.0262 -0.0436 0.9987 0.9947 0.0981 0.0304 -0.002 -8.0E-4 0.0028 -1.077 -0.427 1.504 -0.384 -0.152 0.537 -0.359 -0.143 0.502 9 H 1 -0.0701 0.1722 0.9826 -0.3252 0.9272 -0.1856 0.943 0.3326 0.009 -0.0016 -0.0012 0.0028 -0.849 -0.656 1.505 -0.303 -0.234 0.537 -0.283 -0.219 0.502 10 H 1 -0.2587 0.3813 0.8875 -0.4079 0.7897 -0.4582 0.8756 0.4806 0.0487 -0.0117 -0.005 0.0166 -6.22 -2.651 8.871 -2.219 -0.946 3.166 -2.075 -0.884 2.959 11 H 1 -0.4565 0.7242 0.5169 0.8886 0.3999 0.2245 0.0442 -0.5618 0.8261 -0.3655 -0.3008 0.6663 26.445 21.768 -48.214 9.436 7.768 -17.204 8.821 7.261 -16.082 12 O 17 -0.575 0.6768 0.4597 0.8114 0.3999 0.4263 -0.1046 -0.6182 0.7791 -0.481 -0.4683 0.9493 -64.548 -62.841 127.389 -23.033 -22.423 45.456 -21.531 -20.961 42.493 13 C 13 -0.3655 0.7621 0.5344 0.1226 -0.5297 0.8393 0.9227 0.3723 0.1002 -0.0652 -0.0081 0.0733 -34.812 -4.319 39.131 -12.422 -1.541 13.963 -11.612 -1.441 13.053 14 H 1 (Enter /home/prog/g16/l716.exe) PT2103.200S 2025-10-30T13:36:24.000 -19.69062 -10.61000 -10.58899 -10.54864 -10.54826 -10.54644 -10.54531 -10.54150 -1.21252 -0.95708 -0.85283 -0.84173 -0.77043 -0.69281 -0.66430 -0.61135 -0.55927 -0.55725 -0.53577 -0.50764 -0.48789 -0.47530 -0.44206 -0.42099 -0.41381 -0.39477 -0.30822 -0.30162 -0.23492 0.03026 0.04442 0.13470 0.14507 0.17137 0.17819 0.18236 0.20775 0.21462 0.22174 0.24233 0.25100 0.25396 0.27921 0.28942 0.31274 0.35127 0.36680 0.39391 0.41128 0.53593 0.57892 0.57975 0.60990 0.63598 0.64725 0.64873 0.65029 0.65783 0.67071 0.67644 0.69749 0.71489 0.73836 0.76026 0.80810 0.86446 0.88478 0.89414 0.89846 0.91489 0.92330 0.95948 0.96555 1.00353 1.01863 1.04646 1.06362 1.08352 1.09054 1.13771 1.15854 1.21037 1.21459 1.23391 1.30288 1.32337 1.35024 1.38725 1.41404 1.44236 1.45605 1.47582 1.47915 1.49808 1.53264 1.69101 1.78615 1.80258 1.84645 1.86863 1.91614 1.92955 1.96672 1.97895 1.98818 2.00043 2.01483 2.03178 2.04887 2.06269 2.08241 2.10047 2.13182 2.20829 2.27690 2.31646 2.34256 2.39861 2.40480 2.41452 2.43309 2.43940 2.45705 2.47907 2.48638 2.49899 2.52976 2.56200 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