Gaussian 16 1-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 85 85 (5D, 7F) def2SVP UwB97XD def2SVP SP #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) SCF=(XQC) nosymm 728.6718000000003 1 3 AuxInfo=1/0/N:2;3;4;6;7;8;11;13;14;15;18;19;20;22;23;24;27;28;29;30;32;33;34;36;37;38;41;43;44;45;54;58;59;63;67;71;72;76;80;84;1;55;56;57;85;5;9;10;12;16;17;21;25;26;31;35;39;40;42;46;47;48;49;50;51;52;53;60;61;62;64;65;66;68;69;70;73;74;75;77;78;79;81;82;83/rA:85nIrC0C0C0H0C0C0C0H0H0C0H0C0C0C0H0H0C0C0C0H0C0C0C0H0H0C0C0C0C0H0C0C0C0H0C0C0C0H0H0C0H0C0C0C0H0H0H0H0H0H0H0H0C0N0N0N0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.999,.0183,-.0214;3.0954,-1.5743,1.5929;3.1185,-1.8627,-.8048;4.1638,-2.4692,1.714;2.6818,-1.1195,2.4987;4.1875,-2.7575,-.681;2.4796,-1.4685,-2.0795;4.7115,-3.0633,.5762;4.5707,-2.7031,2.7018;4.6225,-3.2254,-1.5687;2.8548,-1.9291,-3.3467;5.5459,-3.7634,.666;.7486,-.1228,-3.0928;2.1808,-1.4893,-4.4872;1.1255,-.5855,-4.3581;-.0826,.585,-3.0141;2.4792,-1.853,-5.4737;-.3358,-2.6951,.2321;-1.7775,-.8637,.0207;-1.386,-3.5716,.4164;.6981,-3.044,.2352;-2.8755,-1.7215,.231;-1.9006,.5453,-.2902;-2.7127,-3.0817,.4382;-1.1578,-4.6267,.5543;-3.8767,-1.2915,.2254;-3.1292,1.2178,-.4649;-.76,2.5049,-.8236;-3.1747,2.5574,-.8197;-1.9356,3.2126,-1.0077;.2104,2.9895,-.9607;-.0369,.1028,2.9473;1.3259,1.8744,2.2599;-.2367,.662,4.1982;-.4937,-.8511,2.672;1.1623,2.4976,3.5155;2.1764,2.3886,1.1965;.3791,1.8941,4.4793;-.8613,.1533,4.9321;1.6543,3.4457,3.7296;2.9102,3.5873,1.2941;.2467,2.3701,5.4525;3.1397,1.9739,-.9043;3.7631,3.9624,.2761;3.8952,3.1283,-.847;3.1872,1.2999,-1.7609;4.3309,4.8914,.3495;3.6795,-2.6394,-3.4548;2.8078,4.2162,2.1775;-1.8728,4.2621,-1.2877;-4.0572,.6639,-.325;.5916,-.2386,-5.2474;4.5667,3.3765,-1.6687;2.5462,-1.2529,.3432;-.5017,-1.3726,.0652;-.7267,1.219,-.4668;.709,.6889,2.0034;-3.9318,-3.9809,.671;-3.5297,-5.4466,.878;-3.0097,-5.8562,-.0013;-2.8771,-5.5715,1.7555;-4.4307,-6.0557,1.0444;-4.6813,-3.4966,1.9262;-5.0426,-2.4636,1.8143;-5.5558,-4.1382,2.1164;-4.0291,-3.5352,2.8123;-4.8627,-3.8966,-.5529;-5.2286,-2.8726,-.7197;-4.342,-4.2251,-1.4656;-5.7401,-4.5457,-.4068;-4.5247,3.2622,-.9998;-4.354,4.7368,-1.3861;-3.8076,5.3008,-.615;-3.8197,4.8502,-2.3416;-5.3434,5.2042,-1.5015;-5.3188,2.5537,-2.1129;-4.7676,2.5796,-3.0656;-5.5214,1.5011,-1.8655;-6.2878,3.0544,-2.2645;-5.3102,3.191,.3229;-5.5102,2.1524,.6253;-4.754,3.6815,1.1365;-6.2802,3.701,.2153;1.4115,-.5443,-1.9311;2.2823,1.6159,.0703; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=Bred_solv-bien_b.log chk=Bred_solv-bien_b.chk Mem=12000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) SCF=(XQC) nosy 1/38=1,40=2,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2103,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coordenadas PC 0 2 con su multiplicidad 1 3 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 72 73 74 75 76 77 78 79 80 81 82 83 84 85 193 12 12 12 1 12 12 12 1 1 12 1 12 12 12 1 1 12 12 12 1 12 12 12 1 1 12 12 12 12 1 12 12 12 1 12 12 12 1 1 12 1 12 12 12 1 1 1 1 1 1 1 1 12 14 14 14 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 14 192.9633000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 3 0 0 0 1 0 0 0 1 1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 0 0 0 1 1 1 1 1 1 1 1 0 2 2 2 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 2 -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 -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 -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 -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 -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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) 0.10000e-02 0.10000e-05 F 85 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. Grimme-D2 -0.1015655261 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 728.6718000000003 AuxInfo=1/0/N:2;3;4;6;7;8;11;13;14;15;18;19;20;22;23;24;27;28;29;30;32;33;34;36;37;38;41;43;44;45;54;58;59;63;67;71;72;76;80;84;1;55;56;57;85;5;9;10;12;16;17;21;25;26;31;35;39;40;42;46;47;48;49;50;51;52;53;60;61;62;64;65;66;68;69;70;73;74;75;77;78;79;81;82;83/rA:85nIrC0C0C0H0C0C0C0H0H0C0H0C0C0C0H0H0C0C0C0H0C0C0C0H0H0C0C0C0C0H0C0C0C0H0C0C0C0H0H0C0H0C0C0C0H0H0H0H0H0H0H0H0C0N0N0N0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9991,.0183,-.0214;3.0954,-1.5743,1.5929;3.1184,-1.8627,-.8048;4.1638,-2.4692,1.714;2.6818,-1.1195,2.4987;4.1875,-2.7575,-.681;2.4796,-1.4685,-2.0795;4.7115,-3.0633,.5762;4.5707,-2.7031,2.7018;4.6225,-3.2254,-1.5687;2.8548,-1.9291,-3.3467;5.5459,-3.7634,.6659;.7486,-.1228,-3.0928;2.1808,-1.4894,-4.4872;1.1255,-.5855,-4.3581;-.0826,.585,-3.0141;2.4792,-1.853,-5.4737;-.3358,-2.695,.2321;-1.7775,-.8637,.0207;-1.386,-3.5716,.4164;.6981,-3.044,.2352;-2.8755,-1.7215,.231;-1.9006,.5453,-.2902;-2.7127,-3.0817,.4382;-1.1578,-4.6267,.5543;-3.8767,-1.2915,.2254;-3.1292,1.2178,-.465;-.76,2.5049,-.8236;-3.1747,2.5575,-.8197;-1.9356,3.2126,-1.0077;.2104,2.9895,-.9607;-.0369,.1028,2.9473;1.3259,1.8744,2.2599;-.2367,.662,4.1982;-.4937,-.8511,2.672;1.1623,2.4976,3.5155;2.1764,2.3886,1.1965;.3791,1.8941,4.4793;-.8613,.1533,4.9321;1.6543,3.4457,3.7296;2.9102,3.5873,1.2941;.2468,2.3701,5.4525;3.1397,1.9738,-.9043;3.7631,3.9624,.2761;3.8952,3.1283,-.847;3.1872,1.2999,-1.7609;4.3309,4.8914,.3495;3.6795,-2.6394,-3.4548;2.8078,4.2162,2.1775;-1.8728,4.2621,-1.2878;-4.0573,.6639,-.325;.5916,-.2386,-5.2474;4.5667,3.3765,-1.6687;2.5462,-1.2529,.3432;-.5017,-1.3726,.0652;-.7267,1.219,-.4668;.709,.6889,2.0034;-3.9318,-3.9809,.671;-3.5297,-5.4466,.878;-3.0097,-5.8562,-.0013;-2.8771,-5.5715,1.7555;-4.4307,-6.0557,1.0444;-4.6813,-3.4966,1.9262;-5.0425,-2.4636,1.8143;-5.5558,-4.1382,2.1164;-4.0291,-3.5352,2.8123;-4.8627,-3.8966,-.5529;-5.2285,-2.8726,-.7197;-4.342,-4.2251,-1.4656;-5.7401,-4.5457,-.4068;-4.5247,3.2622,-.9998;-4.354,4.7368,-1.3861;-3.8076,5.3008,-.615;-3.8197,4.8502,-2.3416;-5.3434,5.2042,-1.5015;-5.3188,2.5537,-2.1129;-4.7676,2.5796,-3.0656;-5.5214,1.5011,-1.8655;-6.2878,3.0544,-2.2644;-5.3102,3.191,.3228;-5.5102,2.1524,.6253;-4.754,3.6815,1.1366;-6.2802,3.701,.2153;1.4115,-.5443,-1.9311;2.2823,1.616,.0703; 0.0818241 0.0659070 0.0536003 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 876 874 876 876 876 MxSgAt= 85 MxSgA2= 85. 1 open 1 1 1 -1867.44500189894 -1868.17858718454 -0.733585285594 -1869.42912609406 -1.250538909523 -1869.71319790156 -0.284071807502 -1869.86417336778 -0.150975466219 -1869.87141878778 -0.007245419996 -1869.87321417051 -0.001795382730 -1869.87402802372 -0.000813853215 -1869.87467688751 -0.000648863784 -1869.87509730882 -0.000420421308 -1869.87520218013 -0.000104871311 -1869.87446587657 0.000736303554 -1869.87421100613 0.000254870444 -1869.87442212758 -0.000211121446 -1869.87454976317 -0.000127635593 -1869.87464616941 -0.000096406242 -1869.87469076530 -0.000044595889 -1869.87471031074 -0.000019545442 -1869.87471821221 -0.000007901464 -1869.87472154275 -0.000003330540 -1869.87472378292 -0.000002240178 -1869.87472585481 -0.000002071883 -1869.87472744392 -0.000001589110 -1869.87472846263 -0.000001018714 -1869.87472889669 -0.000000434063 -1869.87472905656 -0.000000159869 -1869.87472911181 -0.000000055244 -1869.87472913036 -0.000000018556 -1869.87472913978 -0.000000009421 -1869.87472914082 -0.000000001039 -1869.87472914102 -0.000000000197 -1869.87472914110 -0.000000000080 -1869.87472914 33 2.0200 1.780515376182e+03 -1.617654579030e+04 6.572246231871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571223673 LenY= 1570418167 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. 2.0200 -1869.87472914116 -1869.87472914 2.0200 -0.0927 -0.940 -0.335 -0.313 0.6419 -0.5940 -0.4849 0.0679 0.688 0.246 0.230 0.2436 0.7576 -0.6055 0.6206 0.7746 -0.122 -0.4892 0.5041 0.7118 0.6128 -0.3821 0.6918 -0.0241 0.0082 0.016 -3.24 1.095 2.145 -1.156 0.391 0.765 -1.081 0.365 0.715 2 C 13 0.3114 -0.1981 0.9294 0.7138 -0.5968 -0.3664 0.6273 0.7775 -0.0445 -0.0665 -0.062 0.1285 -8.925 -8.323 17.248 -3.185 -2.97 6.155 -2.977 -2.776 5.753 3 C 13 -0.5755 0.5626 0.5936 0.492 -0.3415 0.8008 0.6533 0.7529 -0.0803 -0.0467 -0.0428 0.0895 -6.263 -5.742 12.006 -2.235 -2.049 4.284 -2.089 -1.915 4.005 4 C 13 0.7346 0.6592 -0.1605 -0.4821 0.6737 0.5601 0.4773 -0.334 0.8128 -0.0046 -0.0014 0.006 -2.452 -0.766 3.218 -0.875 -0.273 1.148 -0.818 -0.256 1.073 5 H 1 0.5909 0.8065 -0.02 0.0572 -0.0172 0.9982 0.8047 -0.591 -0.0562 -0.0064 -0.0012 0.0076 -0.855 -0.158 1.013 -0.305 -0.057 0.362 -0.285 -0.053 0.338 6 C 13 0.467 -0.3381 0.8171 -0.5647 0.5971 0.5698 0.6805 0.7275 -0.0879 -0.0689 -0.0645 0.1335 -9.252 -8.66 17.911 -3.301 -3.09 6.391 -3.086 -2.889 5.975 7 C 13 0.0676 0.0636 0.9957 0.7629 -0.6464 -0.0105 0.643 0.7603 -0.0922 -0.0364 -0.0316 0.068 -4.886 -4.239 9.125 -1.743 -1.513 3.256 -1.63 -1.414 3.044 8 C 13 0.6943 -0.6283 -0.3511 0.6463 0.7589 -0.08 0.3167 -0.1714 0.9329 -0.0065 -0.0023 0.0088 -3.472 -1.228 4.7 -1.239 -0.438 1.677 -1.158 -0.41 1.568 9 H 1 0.631 0.7636 -0.1369 0.3017 -0.079 0.9501 0.7148 -0.6408 -0.2802 -0.0034 -0.0021 0.0055 -1.816 -1.115 2.931 -0.648 -0.398 1.046 -0.606 -0.372 0.978 10 H 1 0.6803 0.7253 -0.1054 0.6515 -0.5325 0.5403 -0.3358 0.4362 0.8348 -0.0101 7.0E-4 0.0094 -1.358 0.093 1.265 -0.485 0.033 0.451 -0.453 0.031 0.422 11 C 13 0.108 0.0176 0.994 0.6461 0.7587 -0.0837 0.7556 -0.6512 -0.0705 -0.006 -0.0023 0.0083 -3.201 -1.205 4.406 -1.142 -0.43 1.572 -1.068 -0.402 1.47 12 H 1 0.6193 0.7748 -0.127 0.7368 -0.6294 -0.247 0.2713 -0.0595 0.9607 -0.0219 0.0072 0.0147 -2.94 0.972 1.968 -1.049 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359.84480 2.1216 2.2504 1.7874 3.5722 -214.7219 -218.9303 -233.6596 5.9738 -4.6409 4.5868 7.7153 3.5070 -11.2223 5.9738 -4.6409 4.5868 107.4447 56.1061 24.9904 94.1168 -7.8411 -22.7471 95.8239 25.7446 32.4372 44.1736 -13659.7945 -10271.8685 -5159.3410 -120.6960 -32.9389 316.7810 38.5851 -162.6802 312.6366 -3389.2337 -3371.2247 -2681.2284 -101.5580 48.4072 -55.9379 GINC-BERON02 GRUFOR 2026-06-01T00:00:00.000 0 coordenadas PC 0 2 con su multiplicidad 1 3 1 3 Version=ES64L-G16RevC.02 HF=-1869.8747291 S2=2.01996 S2-1=0. 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