Gaussian 16 30-Sep-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 99 99 (5D, 7F) def2QZVP RB3LYP def2QZVP SP #p b3lyp/Def2QZVP 5d 7f scrf=(smd,solvent=1,4-dioxane) scf=(conver=7) nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 668.6154219999999 0 1 AuxInfo=1/0/N:2;4;6;9;12;15;18;21;24;27;30;33;36;40;42;44;47;50;53;56;59;62;65;68;71;74;78;79;80;81;83;85;89;92;95;77;1;39;99;3;5;7;8;10;11;13;14;16;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;41;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64;66;67;69;70;72;73;75;76;82;84;86;87;88;90;91;93;94;96;97;98/rA:99nP0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0P0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0NiC0C0C0C0H0C0H0C0H0H0H0C0H0H0C0H0H0C0H0H0H0Te0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.084,3.8162,5.4209;5.2669,3.981,4.979;4.833,2.9995,5.2071;7.1065,3.746,7.2906;6.6917,4.7196,7.567;8.5418,3.6918,7.8364;8.9987,2.7342,7.5665;9.1504,4.4711,7.3724;5.1085,4.2355,3.4693;5.6119,5.1703,3.2155;5.599,3.4498,2.8909;6.242,2.6517,7.9315;5.2158,2.692,7.5603;6.6371,1.6661,7.6634;7.4365,2.0739,4.8275;6.9905,1.3431,5.5041;6.9227,1.973,3.8708;4.512,5.0409,5.7995;4.5725,4.8173,6.8657;4.9758,6.0165,5.6553;6.2473,2.7866,9.4608;5.7619,3.7296,9.7366;5.651,1.9846,9.9055;3.6332,4.3246,3.0639;3.5608,4.5465,1.9953;3.1549,3.3491,3.2153;8.5516,3.83,9.3619;9.5776,3.7622,9.7341;8.1845,4.8264,9.6327;3.0385,5.1162,5.3816;2.5384,4.1723,5.6318;2.5389,5.8993,5.9586;7.6714,2.7658,10.0248;7.6504,2.9116,11.1083;8.112,1.7767,9.8505;2.8908,5.3835,3.8822;1.8338,5.4077,3.6018;3.3038,6.3718,3.6525;9.8022,3.3486,3.9687;11.5797,2.9695,4.4522;11.6735,1.8805,4.3585;9.7537,3.1857,2.1061;10.4572,3.9609,1.7839;8.3749,3.5751,1.5492;7.6275,2.8455,1.8782;8.0757,4.5449,1.9527;11.8121,3.3529,5.9249;11.6564,4.4302,6.0335;11.0804,2.8646,6.5717;10.207,1.8351,1.5364;11.1904,1.5548,1.9205;9.5097,1.0522,1.8538;8.9348,1.8349,4.654;9.1313,.9658,4.0242;9.4008,1.6356,5.6198;12.6444,3.6191,3.5537;12.512,3.3207,2.5127;12.5395,4.7059,3.5877;10.2355,1.8758,.0023;10.9982,2.5932,-.3213;10.5357,.8995,-.3893;13.2279,2.9884,6.3847;13.3695,3.3086,7.4209;13.3445,1.8977,6.3738;8.3961,3.6145,.018;7.4002,3.8619,-.3605;9.0641,4.4206,-.3046;14.0576,3.2432,4.0166;14.2058,2.1634,3.8914;14.7932,3.737,3.3756;8.8762,2.2856,-.5734;8.9326,2.3534,-1.6634;8.141,1.5038,-.3459;14.2894,3.6206,5.4816;15.2904,3.315,5.7994;14.2425,4.7105,5.5821;8.6497,5.1809,4.6528;7.5633,6.6926,5.1828;7.5129,7.1407,6.5112;6.7712,7.3884,4.2561;6.703,8.2066,6.9005;8.1275,6.6553,7.2612;5.958,8.4535,4.6336;6.8048,7.1049,3.2103;5.9112,8.8649,5.9637;6.6924,8.5242,7.9381;5.3613,8.9668,3.8867;5.2794,9.6934,6.2617;9.7478,8.8068,4.2;8.9643,8.9989,3.4698;9.2932,8.8216,5.188;10.8603,9.8419,4.092;11.6347,9.6318,4.8362;11.3465,9.7729,3.1134;10.3302,11.2642,4.2946;9.5824,11.5181,3.5379;9.8561,11.372,5.2744;11.1347,12.0027,4.2299;10.4725,6.7678,3.8566; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/3263575.1.iqtc09bis.q/Gau-2958.inp" -scrdir="/scratch/3263575.1.iqtc09bis.q/" mem=16GB nprocshared=16 #p b3lyp/Def2QZVP 5d 7f scrf=(smd,solvent=1,4-dioxane) scf=(conver=7) 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=45,7=101,8=11,11=2,25=1,27=11,30=1,70=32201,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,6=7,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 99/5=1,9=1/99 TEXT 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 86 87 88 89 90 91 92 93 94 95 96 97 98 99 31 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 31 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 58 12 12 12 12 1 12 1 12 1 1 1 12 1 1 12 1 1 12 1 1 1 130 30.9737634 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 57.9353471 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 129.9067000 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 1 1 0 1 1 0 1 1 1 0 -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 -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 /aplic/Gaussian/g16b01_iqtc09/g16/l101.exe) 0.10000e-02 0.10000e-05 F 99 1.00e+00 60 T 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= 5 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. Grimme-D3 -0.1606487283 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 0 0 668.6154219999999 AuxInfo=1/0/N:2;4;6;9;12;15;18;21;24;27;30;33;36;40;42;44;47;50;53;56;59;62;65;68;71;74;78;79;80;81;83;85;89;92;95;77;1;39;99;3;5;7;8;10;11;13;14;16;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;41;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64;66;67;69;70;72;73;75;76;82;84;86;87;88;90;91;93;94;96;97;98/rA:99nP0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0P0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0NiC0C0C0C0H0C0H0C0H0H0H0C0H0H0C0H0H0C0H0H0H0Te0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.084,3.8162,5.4209;5.2669,3.981,4.979;4.833,2.9995,5.2071;7.1065,3.746,7.2906;6.6917,4.7196,7.5669;8.5418,3.6918,7.8364;8.9987,2.7342,7.5665;9.1504,4.4711,7.3724;5.1085,4.2355,3.4693;5.6119,5.1703,3.2155;5.599,3.4498,2.8909;6.242,2.6517,7.9315;5.2158,2.692,7.5603;6.6371,1.6661,7.6634;7.4365,2.0739,4.8275;6.9905,1.3431,5.504;6.9227,1.973,3.8708;4.512,5.0409,5.7995;4.5725,4.8173,6.8657;4.9758,6.0165,5.6553;6.2473,2.7866,9.4608;5.7619,3.7296,9.7366;5.651,1.9846,9.9055;3.6332,4.3246,3.0639;3.5608,4.5465,1.9953;3.155,3.3491,3.2154;8.5516,3.83,9.3619;9.5776,3.7622,9.7341;8.1845,4.8264,9.6327;3.0385,5.1162,5.3816;2.5384,4.1723,5.6318;2.5389,5.8993,5.9586;7.6714,2.7658,10.0248;7.6504,2.9115,11.1084;8.112,1.7767,9.8505;2.8908,5.3835,3.8822;1.8338,5.4077,3.6018;3.3038,6.3718,3.6525;9.8022,3.3486,3.9687;11.5797,2.9695,4.4522;11.6735,1.8805,4.3585;9.7537,3.1857,2.1061;10.4572,3.961,1.7839;8.3749,3.5751,1.5492;7.6275,2.8455,1.8782;8.0757,4.5449,1.9527;11.8121,3.3529,5.9249;11.6564,4.4302,6.0335;11.0804,2.8646,6.5717;10.207,1.8351,1.5364;11.1904,1.5548,1.9205;9.5097,1.0522,1.8538;8.9348,1.8349,4.654;9.1313,.9658,4.0242;9.4008,1.6356,5.6198;12.6444,3.6191,3.5537;12.512,3.3207,2.5127;12.5395,4.7059,3.5877;10.2355,1.8758,.0023;10.9982,2.5931,-.3213;10.5357,.8995,-.3893;13.2279,2.9884,6.3847;13.3695,3.3086,7.4209;13.3445,1.8977,6.3738;8.3961,3.6145,.018;7.4002,3.8619,-.3605;9.0641,4.4206,-.3046;14.0576,3.2432,4.0166;14.2058,2.1634,3.8914;14.7932,3.737,3.3756;8.8762,2.2856,-.5734;8.9326,2.3534,-1.6634;8.141,1.5038,-.3459;14.2894,3.6206,5.4816;15.2904,3.315,5.7994;14.2425,4.7105,5.5821;8.6497,5.1809,4.6527;7.5633,6.6926,5.1828;7.5129,7.1407,6.5112;6.7712,7.3884,4.2561;6.703,8.2066,6.9005;8.1275,6.6553,7.2612;5.958,8.4535,4.6336;6.8048,7.1049,3.2103;5.9112,8.8649,5.9637;6.6924,8.5242,7.9381;5.3613,8.9668,3.8867;5.2794,9.6934,6.2617;9.7478,8.8068,4.2;8.9643,8.9989,3.4698;9.2932,8.8216,5.188;10.8603,9.8419,4.092;11.6347,9.6318,4.8362;11.3465,9.7729,3.1134;10.3302,11.2642,4.2946;9.5824,11.5181,3.5379;9.8561,11.372,5.2744;11.1347,12.0027,4.2299;10.4725,6.7678,3.8566; 0.0763086 0.0621395 0.0570475 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 52. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 4561 4521 4531 4536 4561 MxSgAt= 99 MxSgA2= 99. 1 Closed 1 1 1 -3828.37381164249 -3828.95605980571 -0.582248163213 -3826.09939230316 2.856667502541 -3828.76809304376 -2.668700740594 -3829.90773890109 -1.139645857331 -3830.02177838378 -0.114039482687 -3830.08058465977 -0.058806275991 -3830.08153453690 -0.000949877132 -3830.08188179581 -0.000347258911 -3830.08193074256 -0.000048946746 -3830.08194236371 -0.000011621152 -3830.08194319583 -0.000000832126 -3830.08194332552 -0.000000129688 -3830.08194333671 -0.000000011192 -3830.08194334 14 3.652603113554e+03 -2.290181307475e+04 8.453834322053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2097375413 LenY= 2072370413 Requested convergence on RMS density matrix=1.00D-07 within 128 cycles. Requested convergence on MAX density matrix=1.00D-05. Requested convergence on energy=1.00D-05. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT778145.600S Mon Sep 30 22:23:04 2024 -31.15273 -31.13279 -10.18378 -10.18353 -10.18226 -10.18125 -10.18089 -10.17903 -10.17194 -10.17008 -10.16746 -10.16646 -10.16466 -10.16463 -10.16450 -10.16421 -10.16375 -10.16231 -10.16205 -10.16192 -10.16114 -10.16087 -10.16019 -10.15974 -10.15965 -10.15948 -10.15784 -10.15661 -10.15569 -10.15470 -10.15242 -10.14985 -10.14820 -10.14704 -10.14585 -10.14384 -10.14248 -6.55331 -6.54952 -6.19187 -4.71458 -4.71408 -4.71144 -4.71079 -4.71036 -4.70744 -4.32603 -4.32127 -4.31754 -3.95518 -2.55777 -2.55146 -2.51812 -1.52287 -1.52164 -1.51816 -1.51391 -1.51367 -0.83980 -0.83624 -0.82938 -0.82736 -0.82689 -0.79216 -0.76170 -0.75993 -0.74660 -0.74372 -0.74140 -0.73942 -0.73761 -0.73562 -0.73440 -0.72115 -0.71429 -0.66768 -0.66029 -0.63807 -0.61599 -0.61281 -0.60906 -0.60751 -0.60130 -0.59908 -0.59743 -0.57765 -0.57372 -0.56774 -0.56228 -0.55919 -0.55295 -0.55004 -0.54523 -0.52960 -0.52416 -0.49222 -0.48116 -0.47940 -0.47409 -0.47314 -0.46020 -0.44945 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9.63597 9.63763 9.63938 9.64528 9.65134 9.66785 9.67628 9.68409 9.68641 9.68742 9.69026 9.69263 9.69476 9.69716 9.69980 9.70402 9.70703 9.71036 9.71415 9.71544 9.71795 9.72027 9.72612 9.73104 9.74650 9.74838 9.75843 9.76365 9.76589 9.77740 9.78205 9.78729 9.78877 9.79443 9.79873 9.80024 9.80527 9.81052 9.81570 9.82207 9.82325 9.82469 9.83052 9.83233 9.83825 9.84474 9.85296 9.85582 9.86260 9.86415 9.87164 9.87474 9.87849 9.88346 9.88421 9.88762 9.89095 9.89631 9.89740 9.90451 9.90965 9.91690 9.91918 9.92128 9.92724 9.92757 9.92963 9.93247 9.93604 9.93820 9.94284 9.94935 9.95155 9.95243 9.96415 9.96490 9.97379 9.97948 9.98568 9.98791 10.00257 10.00577 10.01237 10.03496 10.03810 10.04061 10.04890 10.05086 10.06302 10.07056 10.07479 10.07520 10.07983 10.08221 10.08637 10.08973 10.09669 10.10498 10.11065 10.11501 10.11714 10.11937 10.12289 10.12561 10.13094 10.13492 10.13634 10.14264 10.14699 10.15360 10.15860 10.16106 10.16371 10.16388 10.16920 10.16960 10.17905 10.18552 10.18950 10.19470 10.20065 10.20334 10.20745 10.21420 10.21619 10.21664 10.21865 10.22226 10.22271 10.22520 10.22803 10.23290 10.23984 10.24023 10.24509 10.24800 10.25256 10.25546 10.25562 10.25880 10.26201 10.26615 10.26894 10.27401 10.27641 10.28029 10.28369 10.29315 10.29498 10.29821 10.30468 10.30849 10.32300 10.32707 10.33506 10.34082 10.34325 10.34719 10.35121 10.35554 10.36264 10.36432 10.36748 10.37671 10.37856 10.38321 10.38605 10.39348 10.39458 10.39927 10.40202 10.40259 10.40347 10.40819 10.41139 10.42459 10.42802 10.43263 10.48632 10.53087 10.54188 10.54552 10.54802 10.54829 10.55247 10.56544 10.59611 10.60506 10.62317 10.62861 10.63267 10.63527 10.64537 10.65244 10.67355 10.69866 10.70309 10.70482 10.70894 10.71239 10.73053 10.73746 10.74572 10.75405 10.76207 10.76752 10.77550 10.82692 10.90968 11.00065 11.53440 11.53571 11.54706 11.54818 11.56172 11.56874 11.59591 11.61475 11.66556 11.72649 11.93706 12.12292 12.21957 12.28452 12.36986 12.37614 12.37826 12.40823 12.43511 12.44211 12.44293 12.45944 12.47597 12.48046 12.49591 12.52131 12.56128 12.57402 12.59886 12.61522 12.63148 12.68005 12.70657 12.75058 12.76842 12.78985 12.79931 12.85723 12.90178 12.99748 13.02336 13.04200 13.05306 13.07908 13.09276 13.11013 13.11233 13.12595 13.13689 13.15019 13.15673 13.16444 13.17853 13.18724 13.19038 13.19315 13.20209 13.21841 13.23322 13.23959 13.24717 13.26548 13.28475 13.29416 13.29886 13.30294 13.31271 13.33327 13.34763 13.35738 13.36735 15.34252 18.73748 18.78708 19.03118 19.05096 19.09825 19.18518 20.33666 20.44046 20.45611 20.47614 20.57766 20.68067 20.84205 21.38076 21.42000 28.40092 28.59478 28.65486 28.83165 28.91102 29.01434 29.02326 29.03376 29.04944 29.07578 29.08008 29.08266 29.08627 29.08836 29.09623 29.09782 29.11569 29.12452 29.12786 29.13387 29.13870 29.16556 29.17048 29.17215 29.17475 29.18282 29.18588 29.18674 29.19466 29.20271 29.23828 29.25484 29.26233 29.29227 29.35148 40.90589 40.92027 40.95106 41.65187 71.48036 71.51494 74.98529 138.03309 147.51369 147.68164 147.72567 147.90503 147.93344 148.10669 148.11165 148.12051 148.12826 148.14436 148.15198 148.15446 148.16051 148.16573 148.17053 148.18091 148.20091 148.20216 148.20736 148.21675 148.22746 148.25285 148.27518 148.28102 148.28352 148.28750 148.29367 148.29698 148.30228 148.31356 148.37088 148.38553 148.39757 148.40061 148.43197 383.14454 383.20562 871.18972 Mulliken charges: 1 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 86 87 88 89 90 91 92 93 94 95 96 97 98 99 P C H C H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H P C H C H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H Ni C C C C H C H C H H H C H H C H H C H H H Te 0.396231 0.165234 -0.058509 0.392855 -0.096184 -0.063975 0.011396 0.029405 -0.062509 0.041807 0.028151 -0.168499 0.044231 0.036443 -0.304380 0.041416 0.050443 -0.059410 0.006126 0.023412 -0.087002 0.030980 0.026591 -0.116460 0.021240 0.026406 -0.142308 0.031891 0.034317 -0.102098 0.025653 0.019624 -0.076317 0.025575 0.029472 -0.092230 0.018288 0.037782 0.340975 0.107249 -0.059075 0.300174 -0.045050 -0.073620 0.020894 0.056680 -0.025253 0.054741 0.023681 -0.127814 0.043934 0.032486 -0.260489 0.040358 0.047873 -0.127081 0.023602 0.078001 -0.086132 0.035807 0.026157 -0.116977 0.024886 0.022716 -0.136428 0.024926 0.043227 -0.077790 0.021500 0.025698 -0.087733 0.024793 0.029659 -0.082905 0.018851 0.040441 0.726058 0.075971 -0.133783 -0.200060 -0.166468 0.060266 -0.132710 0.086716 -0.117246 0.056731 0.047693 0.049056 -0.128952 0.038450 0.035390 -0.100102 0.043290 0.041573 -0.146893 0.036325 0.042788 0.030802 -0.612945 -0.00000 -2.7229 -8.9828 1.0675 9.4469 -337.2705 -380.8381 -271.7783 -96.8069 -3.0040 -34.8838 -7.3082 -50.8758 58.1840 -96.8069 -3.0040 -34.8838 -8058.6659 -4939.4744 -3884.6928 -3400.6370 -2428.0560 -1494.7416 -2384.7311 -1498.8180 -1742.6967 -372.1931 -148013.0226 -56685.8558 -46157.6319 -46271.7733 -36048.1530 -42839.1458 -23132.7388 -32621.1253 -19839.4520 -41291.0705 -31196.7020 -17935.3286 -10598.1626 -15082.7421 -12977.5292 GINC-G1NODER28 G1JESUS 30-Sep-2024 0 TEXT 0 1 Version=ES64L-G16RevB.01 HF=-3830.0819433 RMSD=1.773e-08 Dipole=-1.0712666,-3.5340872,0.4199895 Quadrupole=-5.4334789,-37.82492,43.2583989,-71.9735795,-2.2333679,-25.9352239 PG=C01 [X(C35H60Ni1P2Te1)] 0 7.084035 3.816188 5.420895 0 5.26692 3.980962 4.978983 0 4.832969 2.999495 5.207119 0 7.106494 3.745968 7.290561 0 6.691714 4.719561 7.566948 0 8.541838 3.691789 7.836366 0 8.998655 2.734183 7.566501 0 9.150435 4.471137 7.372442 0 5.108516 4.235502 3.469349 0 5.611869 5.170252 3.215511 0 5.598995 3.449838 2.890929 0 6.242008 2.651701 7.931515 0 5.215844 2.692015 7.560297 0 6.637088 1.666084 7.663401 0 7.436513 2.073885 4.827457 0 6.990514 1.343082 5.504048 0 6.922709 1.972994 3.870778 0 4.511975 5.040877 5.799514 0 4.5725 4.817339 6.86572 0 4.975834 6.016549 5.655333 0 6.247293 2.786552 9.460804 0 5.761905 3.729634 9.736584 0 5.651042 1.984637 9.90552 0 3.633207 4.324622 3.063907 0 3.560833 4.546533 1.995326 0 3.154952 3.349114 3.215354 0 8.5516 3.829961 9.361937 0 9.577564 3.762218 9.734123 0 8.184514 4.826379 9.632736 0 3.038489 5.116184 5.381599 0 2.538384 4.172325 5.631778 0 2.538944 5.899286 5.958574 0 7.671422 2.765825 10.024786 0 7.650368 2.911549 11.108355 0 8.111984 1.776664 9.850471 0 2.890773 5.3835 3.882154 0 1.833813 5.407736 3.601766 0 3.303795 6.371831 3.652461 0 9.802169 3.348589 3.968679 0 11.579696 2.969476 4.452196 0 11.673481 1.8805 4.3585 0 9.753701 3.185673 2.106097 0 10.457231 3.960954 1.783899 0 8.374884 3.575106 1.549192 0 7.627489 2.845521 1.878163 0 8.075674 4.544928 1.952731 0 11.812106 3.352878 5.924878 0 11.656424 4.430163 6.033492 0 11.080417 2.864567 6.571723 0 10.20702 1.835084 1.536432 0 11.190381 1.554808 1.920523 0 9.509701 1.052246 1.853831 0 8.934767 1.834905 4.654003 0 9.131273 0.965833 4.024203 0 9.400812 1.635599 5.619829 0 12.644442 3.619148 3.553715 0 12.511994 3.320702 2.512686 0 12.539544 4.705901 3.587684 0 10.235537 1.875798 0.00228 0 10.998191 2.593147 -0.321318 0 10.53565 0.899498 -0.389295 0 13.227867 2.988358 6.384709 0 13.369464 3.308568 7.420871 0 13.344518 1.897733 6.373818 0 8.39611 3.614541 0.018033 0 7.400224 3.861891 -0.360468 0 9.064131 4.420635 -0.304613 0 14.057643 3.243192 4.016559 0 14.205774 2.163425 3.891373 0 14.793214 3.737033 3.375586 0 8.876154 2.285593 -0.573419 0 8.932596 2.353365 -1.663437 0 8.141032 1.50385 -0.345913 0 14.289383 3.620615 5.481591 0 15.290443 3.314994 5.799357 0 14.242474 4.710467 5.582072 0 8.649731 5.180926 4.652747 0 7.563252 6.692616 5.182792 0 7.512933 7.140702 6.511161 0 6.771224 7.388374 4.256107 0 6.703031 8.20661 6.900536 0 8.127485 6.655323 7.261194 0 5.958 8.453463 4.63359 0 6.804825 7.104903 3.210301 0 5.91122 8.864928 5.963697 0 6.692372 8.524192 7.938123 0 5.36132 8.966775 3.886717 0 5.279366 9.693377 6.261717 0 9.747768 8.806815 4.200038 0 8.964307 8.998895 3.469802 0 9.293164 8.821558 5.187978 0 10.860291 9.841944 4.091957 0 11.634721 9.631758 4.836204 0 11.346472 9.772907 3.113437 0 10.330173 11.264244 4.294636 0 9.582445 11.518119 3.537931 0 9.856145 11.372005 5.274352 0 11.134671 12.002672 4.229911 0 10.472538 6.767766 3.856571