Gaussian 16 29-May-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 RB3LYP Gen SP #B3LYP/GEN PSEUDO=CARDS SCRF=(solvent=Dichloromethane) Integral=SuperFineGrid POP=None 812.4562110000005 1 1 AuxInfo=1/0/N:57,61,65,70,74,78,33,35,39,48,50,37,41,46,52,40,44,45,56,69,54;17,22,4,3,5,2,6,26,13,1,27,29,16,12,20,21,19;91,90,92,89,82,83,86,85,87;55/E:(1,2,3,4,5,6)(8,9)(12,13)(19,20);(4,5)(6,7)(15,16);;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;1.2,3.3,4.3,5.3,6.3,7.3,10.3,15.1,16.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3;/rA:97C3C3C3C3C3C3HHHHHNCHHCC3HSO1O1CHHHCCHCHHHC3HC3HC3HC3C3C3HHC3C3C3HC3HC3HC3HP4AuCCHHHCHHHCHHHCCHHHCHHHCHHHC3C3HC3C3NHC3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;;s12;s13;s13;s13;s16;s17;s12;s19;s19;s19;s22;s22;s22;s12;s16s26;s27;s1s16s27;s26;s29;s26;;s33;s33;s35;s35;s37;s33;s37;s39s40;s41;s39;s40;s44;s44;s46;s46;s48;s48;s50;s45s50;s52;s45;s17s54;s54;s56;s57;s57;s57;s56;s61;s61;s61;s56;s65;s65;s65;s54;s69;s70;s70;s70;s69;s74;s74;s74;s69;s78;s78;s78;;s82;s83;;s82s85;s83s85;s87;s85;s89;s90;s86s91;s92;s91;s90;s89;s82;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=TStoCendo.log Chk=TStoCendo.chk #B3LYP/GEN PSEUDO=CARDS SCRF=(solvent=Dichloromethane) Integral=SuperF 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=9,74=-5,75=-7/1,2,3 4//1 5/5=2,38=5,53=9/2 99/5=1,9=1/99 TSendo optimizacion ts Stoichiometry C41H49AuN2O2PS(1+) Framework group C1[X(C41H49AuN2O2PS)] Deg. of freedom 285 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 16 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 8 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 15 No pseudopotential on this center. 55 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 6 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 1 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. 74 6 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 6 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 6 No pseudopotential on this center. 83 6 No pseudopotential on this center. 84 1 No pseudopotential on this center. 85 6 No pseudopotential on this center. 86 6 No pseudopotential on this center. 87 7 No pseudopotential on this center. 88 1 No pseudopotential on this center. 89 6 No pseudopotential on this center. 90 6 No pseudopotential on this center. 91 6 No pseudopotential on this center. 92 6 No pseudopotential on this center. 93 1 No pseudopotential on this center. 94 1 No pseudopotential on this center. 95 1 No pseudopotential on this center. 96 1 No pseudopotential on this center. 97 1 No pseudopotential on this center. 97 97 97 1.00e+00 60 T 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 0 0 0 0 0 0 0 0 0 0 0 0 812.4562110000005 AuxInfo=1/0/N:57,61,65,70,74,78,33,35,39,48,50,37,41,46,52,40,44,45,56,69,54;17,22,4,3,5,2,6,26,13,1,27,29,16,12,20,21,19;91,90,92,89,82,83,86,85,87;55/E:(1,2,3,4,5,6)(8,9)(12,13)(19,20);(4,5)(6,7)(15,16);;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;1.2,3.3,4.3,5.3,6.3,7.3,10.3,15.1,16.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3;/rA:97C3C3C3C3C3C3HHHHHNCHHCC3HSO1O1CHHHCCHCHHHC3HC3HC3HC3C3C3HHC3C3C3HC3HC3HC3HP4AuCCHHHCHHHCHHHCCHHHCHHHCHHHC3C3HC3C3NHC3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;;s12;s13;s13;s13;s16;s17;s12;s19;s19;s19;s22;s22;s22;s12;s16s26;s27;s1s16s27;s26;s29;s26;;s33;s33;s35;s35;s37;s33;s37;s39s40;s41;s39;s40;s44;s44;s46;s46;s48;s48;s50;s45s50;s52;s45;s17s54;s54;s56;s57;s57;s57;s56;s61;s61;s61;s56;s65;s65;s65;s54;s69;s70;s70;s70;s69;s74;s74;s74;s69;s78;s78;s78;;s82;s83;;s82s85;s83s85;s87;s85;s89;s90;s86s91;s92;s91;s90;s89;s82;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0895850 0.0411943 0.0377644 PT44793.400S 2023-05-29T19:59:31.000 GINC-NODE10 SOFIA 2023-05-29T00:00:00.000 0 TSendo optimizacion ts 1 1 Version=ES64L-G16RevA.03 HF=-2727.0011811 RMSD=7.229e-09 PG=C01 [X(C41H49Au1N2O2P1S1)] 0 -4.681392 -0.640848 -1.473076 0 -5.462902 -0.314489 -2.593553 0 -6.844145 -0.143421 -2.47666 0 -7.466528 -0.295025 -1.233738 0 -6.698371 -0.624814 -0.114002 0 -5.316658 -0.80171 -0.234102 0 -4.988028 -0.202566 -3.565216 0 -7.433276 0.104919 -3.354671 0 -8.539971 -0.160654 -1.140206 0 -7.173904 -0.742133 0.855716 0 -4.731422 -1.050066 0.6446 0 -3.029994 1.787406 -0.687606 0 -2.387655 0.774044 0.186464 0 -1.446741 1.124912 0.622892 0 -3.064509 0.518744 1.0033 0 -2.088519 -0.395302 -0.743456 0 -0.836887 -1.120496 -0.64121 0 -0.755485 -1.91195 -1.38955 0 -3.113034 3.369667 -0.07542 0 -2.985201 3.247143 1.381928 0 -2.199683 4.236739 -0.836406 0 -4.797127 3.863026 -0.468667 0 -5.482622 3.19094 0.047386 0 -4.907837 4.889383 -0.112691 0 -4.93718 3.820642 -1.549785 0 -2.600541 1.623874 -2.090499 0 -2.279425 0.149385 -2.215833 0 -1.568703 -0.137015 -2.984699 0 -3.210634 -0.886304 -1.668031 0 -3.409803 1.924874 -2.766815 0 -2.99324 -1.880158 -2.062834 0 -1.714415 2.224712 -2.328758 0 1.58884 -3.759261 -2.288332 0 0.89052 -4.513026 -2.641866 0 1.88399 -2.647199 -3.082982 0 1.409714 -2.528094 -4.053271 0 2.817563 -1.701714 -2.649022 0 3.067771 -0.857342 -3.285046 0 2.227406 -3.915564 -1.054078 0 3.467743 -1.850256 -1.412496 0 3.161122 -2.969123 -0.620819 0 3.67969 -3.115416 0.322369 0 2.023826 -4.788994 -0.440454 0 4.610378 -0.946344 -1.049593 0 4.540648 0.248602 -0.289962 0 5.861088 -1.361529 -1.547349 0 5.904888 -2.279359 -2.12597 0 7.02653 -0.63288 -1.324659 0 7.972399 -0.983701 -1.726095 0 6.960629 0.548627 -0.586755 0 7.853193 1.138665 -0.40237 0 5.734002 0.972078 -0.081326 0 5.712541 1.890305 0.488776 0 2.976399 0.934182 0.44001 0 0.96142 -0.253929 -0.083789 0 2.776779 2.723975 -0.253002 0 1.305362 3.158774 -0.066937 0 0.614555 2.48521 -0.580365 0 1.0055 3.21832 0.981459 0 1.172556 4.156172 -0.50005 0 3.071906 2.641325 -1.767227 0 4.122298 2.424802 -1.976751 0 2.457572 1.880002 -2.260432 0 2.828901 3.607448 -2.224284 0 3.677667 3.797084 0.390005 0 3.467412 3.933355 1.453712 0 4.744095 3.601257 0.263303 0 3.471032 4.754718 -0.102046 0 3.210416 0.855323 2.34586 0 2.010649 1.555219 3.018464 0 1.050691 1.189386 2.640856 0 2.045264 1.356475 4.096126 0 2.038532 2.640382 2.889612 0 3.194392 -0.646968 2.708622 0 3.303363 -0.751597 3.794552 0 2.257566 -1.130723 2.414931 0 4.023003 -1.187578 2.240545 0 4.520575 1.460636 2.888011 0 4.501876 1.38846 3.982023 0 5.400322 0.912452 2.544404 0 4.642863 2.516082 2.637141 0 -0.98757 -2.766403 1.015443 0 -1.933642 -3.561146 0.35796 0 -1.813734 -4.187178 -0.515359 0 -3.010434 -2.652438 2.118296 0 -1.665629 -2.21489 2.177804 0 -3.131507 -3.461991 0.985619 0 -3.988529 -3.895798 0.671403 0 -3.966243 -2.304197 3.076152 0 -3.541274 -1.493452 4.126969 0 -2.20536 -1.051985 4.214347 0 -1.263741 -1.4042 3.250622 0 -0.237942 -1.059191 3.329443 0 -1.909411 -0.426056 5.050267 0 -4.250127 -1.202661 4.895707 0 -4.991231 -2.657856 3.016575 0 0.078134 -2.879522 0.892223