Gaussian 16 16-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 99 99 (5D, 7F) def2QZVP RB3LYP def2QZVP SP #p b3lyp/Def2QZVP 5d 7f scrf=(smd,solvent=1,4-dioxane) nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 573.080422 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;79;82;85;89;90;91;92;94;96;77;1;39;78;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;80;81;83;84;86;87;88;93;95;97;98;99/rA:99nP0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0P0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0NiS0C0H0H0C0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.9848,2.3488,5.5084;5.1652,2.4737,5.0415;4.6236,1.6236,5.4725;6.9597,2.5057,7.3844;6.6589,3.5478,7.5351;8.384,2.3676,7.9441;8.7385,1.3427,7.79;9.0619,3.0172,7.3847;5.0308,2.4243,3.5097;5.6697,3.2059,3.0829;5.4051,1.4749,3.1204;5.9858,1.6075,8.1568;4.9661,1.7293,7.7845;6.2531,.5563,8.0036;7.3646,.5207,5.2028;7.0013,-.1022,6.0235;6.7923,.2387,4.3178;4.5681,3.783,5.5842;4.5992,3.7997,6.6754;5.1894,4.619,5.2457;6.0262,1.9176,9.6604;5.6536,2.9359,9.8226;5.3504,1.2466,10.1995;3.5857,2.6372,3.0467;3.5432,2.6261,1.9533;2.9654,1.8019,3.3939;8.4276,2.6847,9.442;9.4442,2.5537,9.8251;8.1667,3.7388,9.5924;3.1255,4.0011,5.1148;2.4821,3.2264,5.5495;2.759,4.9609,5.4916;7.4463,1.8055,10.224;7.4553,2.0739,11.2846;7.7751,.7611,10.162;3.014,3.9489,3.5896;1.9722,4.0701,3.2782;3.573,4.7885,3.1597;9.6987,1.6993,4.0143;11.4983,1.4346,4.515;11.7164,.3607,4.4848;9.6533,1.1323,2.2177;10.2581,1.8898,1.7071;8.223,1.2551,1.6683;7.5735,.5405,2.1853;7.8299,2.2504,1.8906;11.6977,1.9411,5.9542;11.369,2.9862,5.9979;11.0592,1.3903,6.6484;10.2411,-.2483,1.8991;11.2705,-.3253,2.2574;9.668,-1.0216,2.4212;8.8634,.2766,4.9578;9.0214,-.6763,4.4484;9.3876,.2091,5.9122;12.4525,2.1662,3.559;12.3642,1.7665,2.5466;12.1535,3.2199,3.5067;10.1941,-.5353,.3912;10.8517,.172,-.1278;10.5881,-1.536,.189;13.1576,1.843,6.4088;13.2574,2.2439,7.4221;13.4524,.7878,6.4582;8.1735,.9698,.1641;7.1414,1.0295,-.1945;8.7361,1.747,-.3664;13.9134,2.0736,4.0159;14.2419,1.0287,3.9621;14.5515,2.6378,3.3289;8.7725,-.4016,-.1638;8.77,-.5706,-1.2447;8.1413,-1.1827,.2774;14.0916,2.5822,5.4481;15.1327,2.4714,5.7655;13.864,3.6545,5.4799;8.5525,3.4499,4.5099;8.6227,5.5763,4.2813;10.2799,6.389,4.548;10.6401,6.0947,5.5352;10.9159,5.9014,3.8074;10.2758,7.901,4.3826;9.5713,8.3421,5.0928;9.9127,8.1535,3.3821;11.6666,8.4986,4.6012;12.3904,8.0914,3.8898;11.6525,9.5843,4.477;12.0346,8.2846,5.6085;7.7017,6.3474,5.6467;6.5846,7.1295,5.3632;8.0387,6.0804,6.9748;5.7992,7.6277,6.4005;6.3237,7.338,4.3328;7.2649,6.5949,8.0069;8.8904,5.4496,7.1951;6.1365,7.3639,7.7234;4.9252,8.2258,6.1707;7.5313,6.381,9.0354;5.5265,7.7527,8.5296; g16 /aplic/Gaussian/g16a03_iqtc08/g16/l1.exe "/scratch/2144930.1.iqtc08.q/Gau-3466.inp" -scrdir="/scratch/2144930.1.iqtc08.q/" chk=Ni_dcyp_PhAlkyl.chk mem=16GB nprocshared=8 #p b3lyp/Def2QZVP 5d 7f scrf=(smd,solvent=1,4-dioxane) nosymm empirica 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=2,38=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 32 12 1 1 12 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 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 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 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 1 1 0 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 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 -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/g16a03_iqtc08/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 -0.1497084939 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 0 573.080422 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;79;82;85;89;90;91;92;94;96;77;1;39;78;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;80;81;83;84;86;87;88;93;95;97;98;99/rA:99nP0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0P0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0NiS0C0H0H0C0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.9848,2.3488,5.5083;5.1652,2.4737,5.0415;4.6236,1.6236,5.4725;6.9597,2.5057,7.3844;6.6589,3.5478,7.5351;8.384,2.3676,7.9441;8.7385,1.3427,7.79;9.0619,3.0172,7.3847;5.0308,2.4243,3.5097;5.6697,3.2059,3.083;5.4051,1.4749,3.1204;5.9858,1.6075,8.1568;4.9661,1.7293,7.7845;6.2531,.5563,8.0036;7.3646,.5207,5.2028;7.0013,-.1022,6.0235;6.7923,.2387,4.3178;4.5681,3.783,5.5842;4.5992,3.7997,6.6754;5.1894,4.619,5.2457;6.0262,1.9176,9.6604;5.6536,2.9359,9.8226;5.3504,1.2466,10.1995;3.5857,2.6372,3.0467;3.5432,2.6261,1.9533;2.9654,1.802,3.3939;8.4276,2.6847,9.442;9.4442,2.5537,9.8251;8.1667,3.7388,9.5924;3.1255,4.0011,5.1148;2.4821,3.2264,5.5494;2.759,4.9609,5.4916;7.4463,1.8055,10.224;7.4553,2.0739,11.2846;7.7751,.761,10.162;3.014,3.9489,3.5897;1.9722,4.0701,3.2782;3.573,4.7885,3.1598;9.6987,1.6993,4.0143;11.4983,1.4346,4.515;11.7164,.3607,4.4849;9.6533,1.1323,2.2177;10.2581,1.8898,1.7071;8.223,1.2551,1.6683;7.5735,.5405,2.1853;7.8299,2.2504,1.8906;11.6977,1.9411,5.9542;11.3691,2.9862,5.9979;11.0592,1.3903,6.6484;10.2411,-.2483,1.8991;11.2705,-.3253,2.2574;9.668,-1.0216,2.4212;8.8634,.2766,4.9578;9.0214,-.6763,4.4484;9.3876,.2091,5.9122;12.4525,2.1662,3.559;12.3642,1.7665,2.5466;12.1535,3.2199,3.5067;10.1941,-.5353,.3912;10.8517,.172,-.1278;10.5881,-1.536,.189;13.1576,1.843,6.4088;13.2574,2.2439,7.4221;13.4524,.7878,6.4582;8.1735,.9698,.1641;7.1414,1.0295,-.1945;8.7361,1.747,-.3664;13.9134,2.0736,4.0159;14.2419,1.0286,3.9621;14.5515,2.6378,3.3289;8.7725,-.4016,-.1638;8.77,-.5706,-1.2446;8.1413,-1.1827,.2774;14.0917,2.5822,5.4481;15.1327,2.4714,5.7655;13.864,3.6545,5.4799;8.5525,3.4499,4.5099;8.6227,5.5764,4.2813;10.2799,6.389,4.548;10.6401,6.0947,5.5352;10.9159,5.9014,3.8074;10.2758,7.901,4.3825;9.5713,8.3421,5.0928;9.9127,8.1535,3.3821;11.6666,8.4986,4.6012;12.3904,8.0914,3.8898;11.6525,9.5843,4.477;12.0346,8.2846,5.6085;7.7017,6.3474,5.6467;6.5846,7.1295,5.3631;8.0387,6.0804,6.9748;5.7992,7.6277,6.4004;6.3237,7.338,4.3328;7.2649,6.5949,8.0069;8.8904,5.4495,7.1951;6.1365,7.3639,7.7234;4.9252,8.2259,6.1707;7.5313,6.381,9.0354;5.5265,7.7527,8.5296; 0.0849391 0.0661112 0.0575737 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 4394 4365 4373 4386 4394 MxSgAt= 99 MxSgA2= 99. 1 Closed 1 1 1 -3958.68192996196 -3959.20663178196 -0.524701820003 -3943.93581644842 15.270815333542 -3959.82381013147 -15.887993683052 -3960.14658172668 -0.322771595212 -3960.16025812362 -0.013676396940 -3960.16426780729 -0.004009683673 -3960.16447008915 -0.000202281857 -3960.16452747551 -0.000057386361 -3960.16453203950 -0.000004563985 -3960.16453252551 -0.000000486014 -3960.16453258777 -0.000000062260 -3960.16453259371 -0.000000005939 -3960.16453259435 -0.000000000643 -3960.16453259457 -0.000000000211 -3960.16453259 15 3.947631596711e+03 -2.262733521232e+04 8.081514247175e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2097774993 LenY= 2072949687 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. PT662543.900S Fri Sep 17 09:03:08 2021 -31.08617 -31.08219 -31.07668 -10.19636 -10.18440 -10.17640 -10.17590 -10.17487 -10.17449 -10.17419 -10.16428 -10.16376 -10.16359 -10.16340 -10.16278 -10.16028 -10.15969 -10.15918 -10.15895 -10.15894 -10.15869 -10.15844 -10.15827 -10.15758 -10.15746 -10.15731 -10.15717 -10.15708 -10.15671 -10.15667 -10.15664 -10.15581 -10.15555 -10.15532 -10.15501 -10.15483 -10.15457 -10.15378 -7.92963 -6.51945 -6.51868 -5.89279 -5.89019 -5.88507 -4.68082 -4.68060 -4.67999 -4.67984 -4.67708 -4.67626 -3.89347 -2.49219 -2.48254 -2.47207 -0.86015 -0.82771 -0.82629 -0.82055 -0.81973 -0.80096 -0.76800 -0.76195 -0.74814 -0.74689 -0.73570 -0.73380 -0.73278 -0.73174 -0.72975 -0.72719 -0.72660 -0.71201 -0.64612 -0.64583 -0.62221 -0.60615 -0.60486 -0.60369 -0.60204 -0.59985 -0.59232 -0.59176 -0.58975 -0.58842 -0.57000 -0.55230 -0.54965 -0.54424 -0.54193 -0.53001 -0.51170 -0.50940 -0.47088 -0.46861 -0.46605 -0.46508 -0.46390 -0.45361 -0.44973 -0.44637 -0.43675 -0.43503 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10.21675 10.21753 10.21838 10.22365 10.22566 10.22889 10.23117 10.23418 10.23859 10.24300 10.24476 10.24999 10.25138 10.25308 10.25824 10.26108 10.26371 10.26757 10.27149 10.27725 10.28175 10.28873 10.29081 10.29345 10.29685 10.29898 10.30509 10.32660 10.33025 10.33139 10.33755 10.34050 10.34521 10.34833 10.34905 10.35509 10.36350 10.36586 10.36877 10.37054 10.37996 10.38486 10.38914 10.39221 10.39256 10.39486 10.39587 10.39652 10.40019 10.40259 10.40664 10.41800 10.43513 10.49273 10.53569 10.53970 10.54582 10.54928 10.55226 10.57909 10.60446 10.62222 10.62870 10.63035 10.63516 10.67135 10.70266 10.70412 10.70505 10.70813 10.72686 10.73804 10.74306 10.74740 10.74820 10.76107 10.82161 10.98172 11.59332 11.60044 11.60316 11.61376 11.61465 11.61744 11.63443 11.64762 11.67021 11.68673 11.95725 12.09937 12.25169 12.28839 12.36661 12.37247 12.37539 12.38194 12.38622 12.43471 12.43540 12.45077 12.46703 12.48121 12.48833 12.50446 12.50776 12.55778 12.60004 12.61077 12.63113 12.66758 12.68878 12.69676 12.73113 12.74867 12.76055 12.79743 12.83012 12.93213 13.01147 13.02381 13.05336 13.05646 13.07704 13.11161 13.11583 13.12040 13.13151 13.14216 13.14917 13.15165 13.17233 13.18125 13.18495 13.18716 13.19656 13.21090 13.21907 13.22445 13.23871 13.25111 13.27405 13.28485 13.29095 13.29393 13.30204 13.30640 13.32463 13.32743 13.34029 18.63712 18.70048 18.96045 19.01226 19.08193 19.09202 20.43693 20.48619 20.50886 20.53455 20.62461 20.73070 20.77560 21.34370 21.40627 25.04542 28.07867 28.51115 28.58684 28.88646 28.89375 28.99288 29.00503 29.02014 29.04506 29.05202 29.06387 29.07764 29.08590 29.09083 29.09482 29.09563 29.10411 29.11002 29.12348 29.12812 29.13231 29.13745 29.15646 29.15991 29.16375 29.16790 29.17404 29.17862 29.18335 29.19632 29.19774 29.23541 29.24538 29.24585 29.26206 29.28426 29.34309 29.34575 41.57852 71.45313 71.50997 84.45388 137.96948 147.17390 147.59365 147.64965 147.91169 148.04634 148.06492 148.08778 148.11890 148.13181 148.14618 148.15266 148.15819 148.16792 148.17895 148.18134 148.19150 148.19618 148.19907 148.20401 148.21183 148.21353 148.24851 148.26530 148.27130 148.27635 148.27940 148.28422 148.29095 148.30194 148.31015 148.36544 148.37873 148.38199 148.38307 148.40178 383.07975 383.17513 451.68139 871.02623 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 S C H H C H H C H H H C C C C H C H C H H H 0.440247 0.040827 -0.036665 0.412778 -0.087245 -0.082579 0.008688 0.028447 -0.048689 0.055139 0.024623 -0.183758 0.037664 0.038781 -0.262811 0.017160 0.021974 -0.070824 0.014627 0.047633 -0.071768 0.020457 0.021345 -0.105412 0.020896 0.025290 -0.139659 0.024424 0.032632 -0.100792 0.027532 0.018265 -0.073832 0.019649 0.030711 -0.077197 0.019563 0.023821 0.471934 0.056195 -0.035938 0.232696 -0.071349 -0.061231 0.021234 0.048836 -0.051526 0.051153 0.032809 -0.133353 0.039804 0.039555 -0.288384 0.032364 0.029724 -0.142160 0.031194 0.065796 -0.073721 0.029231 0.023253 -0.113576 0.021020 0.027475 -0.130321 0.023769 0.031240 -0.075177 0.025904 0.023626 -0.083219 0.021050 0.029865 -0.077101 0.022386 0.024062 -0.085714 -0.460690 0.042670 0.055519 0.059227 -0.091651 0.048335 0.043893 -0.140064 0.038858 0.038397 0.035901 0.390095 -0.116102 -0.098606 -0.088021 0.062802 -0.140509 0.062396 -0.108155 0.062188 0.073712 0.064457 -0.00000 0.0965 -1.0231 1.3277 1.6789 -271.2436 -278.7572 -260.3798 -9.7829 8.7960 1.9385 -1.1167 -8.6304 9.7471 -9.7829 8.7960 1.9385 -6817.9717 -2607.0861 -3976.2808 -2347.9602 -936.9726 -1305.6028 -2200.3847 -807.9945 -1358.5743 -6.2681 -127002.2664 -26675.4752 -49795.4978 -21373.5559 -32887.9850 -21301.6013 -14331.3138 -32526.7633 -13651.0096 -26138.9371 -29181.0129 -12641.6795 -4907.6846 -11264.2480 -6732.4834 GINC-G1NODEC7 ROOT 17-Sep-2021 0 TEXT 0 1 Version=ES64L-G16RevA.03 HF=-3960.1645326 RMSD=2.573e-09 Dipole=0.0379547,-0.4025025,0.5223584 Quadrupole=-0.8302668,-6.4164725,7.2467393,-7.273354,6.5395852,1.4412104 PG=C01 [X(C35H60Ni1P2S1)] 0 6.984806 2.348799 5.508349 0 5.165163 2.473707 5.041524 0 4.623599 1.623615 5.472507 0 6.959737 2.505668 7.384415 0 6.658893 3.547825 7.535124 0 8.38403 2.367609 7.944115 0 8.738461 1.342667 7.790015 0 9.06189 3.017228 7.384689 0 5.03076 2.424334 3.509745 0 5.669657 3.205882 3.082954 0 5.405139 1.474859 3.120353 0 5.985812 1.607529 8.156798 0 4.966084 1.729283 7.784528 0 6.253145 0.556336 8.003556 0 7.364599 0.520694 5.202805 0 7.001268 -0.102208 6.023496 0 6.792287 0.238667 4.31778 0 4.56814 3.783002 5.584172 0 4.599193 3.799748 6.675364 0 5.189391 4.618982 5.245705 0 6.026183 1.917565 9.660387 0 5.653616 2.935918 9.822644 0 5.350433 1.246639 10.199531 0 3.585682 2.637152 3.046698 0 3.543178 2.626081 1.953326 0 2.965372 1.801953 3.393902 0 8.427616 2.684693 9.442031 0 9.444222 2.553736 9.825137 0 8.166662 3.738849 9.592379 0 3.125516 4.00108 5.114845 0 2.482066 3.226435 5.549446 0 2.758966 4.960869 5.491593 0 7.446277 1.805546 10.224042 0 7.455324 2.07389 11.284591 0 7.775081 0.761049 10.161965 0 3.014004 3.948861 3.589652 0 1.972225 4.070144 3.278183 0 3.572967 4.788527 3.159754 0 9.698712 1.699304 4.014301 0 11.4983 1.434597 4.515001 0 11.716361 0.360666 4.484854 0 9.653309 1.132271 2.217689 0 10.258076 1.889768 1.707089 0 8.222978 1.255066 1.668282 0 7.573487 0.540481 2.185281 0 7.82991 2.250405 1.890616 0 11.697656 1.94111 5.954243 0 11.369053 2.986179 5.997911 0 11.059157 1.390339 6.648425 0 10.241109 -0.248302 1.899074 0 11.270498 -0.325284 2.257421 0 9.667997 -1.021614 2.421208 0 8.863395 0.276643 4.957777 0 9.021449 -0.676301 4.448357 0 9.387581 0.209069 5.91223 0 12.452457 2.166197 3.55902 0 12.364198 1.766498 2.546599 0 12.153491 3.219921 3.506655 0 10.194054 -0.535337 0.391193 0 10.851693 0.17201 -0.127822 0 10.588053 -1.536031 0.188984 0 13.157594 1.84295 6.40876 0 13.257432 2.243857 7.422117 0 13.452366 0.787819 6.458187 0 8.173522 0.969755 0.164059 0 7.141443 1.029512 -0.19447 0 8.736109 1.746964 -0.366425 0 13.91337 2.073575 4.015894 0 14.241869 1.028648 3.96207 0 14.55147 2.63775 3.328893 0 8.772455 -0.401579 -0.163783 0 8.770039 -0.570559 -1.244645 0 8.141282 -1.182687 0.277391 0 14.091652 2.582237 5.448107 0 15.132736 2.47145 5.765465 0 13.863978 3.654457 5.479935 0 8.552495 3.44991 4.509864 0 8.622714 5.576354 4.281317 0 10.279903 6.388996 4.548022 0 10.640056 6.094745 5.535187 0 10.915923 5.901442 3.807384 0 10.275776 7.901006 4.382545 0 9.571328 8.342085 5.092825 0 9.912707 8.153488 3.382069 0 11.666587 8.498601 4.601232 0 12.390396 8.091355 3.889777 0 11.652498 9.584251 4.476995 0 12.034597 8.284579 5.608544 0 7.70171 6.347439 5.646741 0 6.584585 7.129479 5.363145 0 8.038661 6.080356 6.974843 0 5.799166 7.627748 6.400445 0 6.323728 7.337977 4.332848 0 7.264925 6.594911 8.006944 0 8.890432 5.449549 7.195109 0 6.136516 7.363864 7.723372 0 4.925179 8.225851 6.170724 0 7.531336 6.381013 9.03541 0 5.526461 7.752726 8.529601