Gaussian 16 27-Jul-2023 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 116 116 (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) 718.2377220000001 0 1 AuxInfo=1/0/N:3;5;7;10;13;16;19;22;25;28;31;34;37;41;43;45;48;51;54;57;60;63;66;69;72;75;78;79;80;81;83;85;89;94;95;96;99;102;103;108;91;90;1;93;111;2;40;92;4;6;8;9;11;12;14;15;17;18;20;21;23;24;26;27;29;30;32;33;35;36;38;39;42;44;46;47;49;50;52;53;55;56;58;59;61;62;64;65;67;68;70;71;73;74;76;77;82;84;86;87;88;97;98;100;101;104;105;106;107;109;110;112;113;114;115;116/rA:116nNiP0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0P0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0N0K0S0O0C0C0C0H0H0C0H0H0C0C0H0H0H0H0C0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:8.8697,6.0828,2.1158;7.8622,4.2401,2.8439;6.0494,3.8663,2.5249;5.9513,2.7847,2.6807;8.0557,4.0475,4.6969;7.4095,4.8366,5.0892;9.4887,4.3605,5.1532;10.1659,3.5834,4.7855;9.8271,5.2999,4.7119;5.7059,4.1766,1.0573;5.9088,5.2299,.8557;6.3548,3.6116,.3848;7.5895,2.7104,5.2904;6.5706,2.4721,4.9789;8.2291,1.9002,4.9252;8.6768,2.7194,2.1184;8.5164,1.8599,2.7714;8.1461,2.5142,1.1895;5.0818,4.5773,3.4866;5.2854,4.2925,4.5202;5.2277,5.6554,3.4241;7.6683,2.7488,6.8235;6.9573,3.4944,7.1974;7.3573,1.7842,7.2353;4.241,3.8616,.7382;4.0278,4.1398,-.2977;4.0737,2.78,.815;9.5754,4.4095,6.6814;10.6048,4.6125,6.9905;8.9663,5.2442,7.0471;3.6223,4.2489,3.1495;3.4375,3.1815,3.3237;2.9623,4.7968,3.8285;9.0778,3.1032,7.3088;9.0949,3.1744,8.4;9.7641,2.2922,7.037;3.2909,4.5861,1.694;2.2523,4.3257,1.4697;3.3868,5.6675,1.5451;10.4648,4.6675,1.1551;12.2918,4.8914,1.5318;12.7582,3.9341,1.2683;10.4124,4.3924,-.706;10.4859,5.4069,-1.1098;9.0576,3.815,-1.1505;8.9631,2.7888,-.778;8.2477,4.4071,-.7298;12.528,5.1399,3.0309;12.0352,6.0741,3.3064;12.076,4.3513,3.6356;11.5454,3.5316,-1.2926;12.529,3.9021,-1.0055;11.4692,2.5103,-.9022;10.1627,2.9479,1.8439;10.5568,2.194,1.1596;10.7372,2.8676,2.7669;12.9603,6.0056,.7069;12.8077,5.8528,-.3623;12.4856,6.9549,.9603;11.4536,3.4884,-2.8254;11.6228,4.4982,-3.2162;12.2546,2.8587,-3.2247;14.0253,5.2301,3.3495;14.163,5.4411,4.4144;14.4941,4.2567,3.16;8.9491,3.7903,-2.6778;7.9815,3.3732,-2.9724;8.9716,4.8205,-3.0479;14.4616,6.0784,1.0094;14.9457,5.1466,.6904;14.916,6.8832,.4242;10.0897,2.9842,-3.3045;10.0342,3.0248,-4.3964;9.9801,1.9291,-3.0244;14.7216,6.2986,2.5023;15.7964,6.3034,2.707;14.3412,7.2854,2.7872;7.5069,7.1204,3.06;7.5271,7.3714,4.4416;6.4146,7.6616,2.3563;6.5273,8.101,5.0849;8.3429,6.9893,5.0422;5.4178,8.4072,2.9856;6.3335,7.473,1.2932;5.4618,8.6265,4.3605;6.587,8.267,6.1556;4.5889,8.7938,2.4005;4.6874,9.1994,4.8566;8.0093,6.8156,-.4071;7.8767,7.6929,-1.1688;8.2365,9.8828,.4967;10.2522,7.978,2.0618;8.2032,12.1221,2.1427;10.5751,8.4139,3.827;7.0469,12.925,2.4285;8.9788,11.9122,3.339;9.7107,8.9352,4.2392;10.6807,7.4912,4.4026;11.8333,9.26,3.9962;6.4818,13.0156,1.4988;7.369,13.9262,2.7407;6.2064,12.2788,3.5156;8.1229,11.2706,4.4138;9.3762,12.8743,3.6836;9.8118,11.2634,3.0682;12.6974,8.6964,3.6352;11.7689,10.1486,3.3603;12.057,9.6789,5.4497;5.3684,12.9245,3.7833;5.8116,11.3173,3.1613;6.9774,12.0787,4.6986;7.8034,10.2723,4.096;8.6832,11.1747,5.3443;11.2223,10.279,5.8241;12.1507,8.8058,6.1019;12.9679,10.2733,5.5592; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/2848606.1.iqtc09bis.q/Gau-60554.inp" -scrdir="/scratch/2848606.1.iqtc09bis.q/" mem=3GB nprocshared=16 #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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 58 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 12 12 12 12 1 12 1 12 1 1 1 12 14 39 32 16 12 12 12 1 1 12 1 1 12 12 1 1 1 1 12 1 1 16 1 1 1 1 1 57.9353471 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 38.9637079 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 0 1 0 1 1 1 0 2 3 0 0 0 0 0 1 1 0 1 1 0 0 1 1 1 1 0 1 1 0 1 1 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 -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 116 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. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Grimme-D3 -0.2022721385 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 718.2377220000001 AuxInfo=1/0/N:3;5;7;10;13;16;19;22;25;28;31;34;37;41;43;45;48;51;54;57;60;63;66;69;72;75;78;79;80;81;83;85;89;94;95;96;99;102;103;108;91;90;1;93;111;2;40;92;4;6;8;9;11;12;14;15;17;18;20;21;23;24;26;27;29;30;32;33;35;36;38;39;42;44;46;47;49;50;52;53;55;56;58;59;61;62;64;65;67;68;70;71;73;74;76;77;82;84;86;87;88;97;98;100;101;104;105;106;107;109;110;112;113;114;115;116/rA:116nNiP0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0P0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0N0K0S0O0C0C0C0H0H0C0H0H0C0C0H0H0H0H0C0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:8.8697,6.0828,2.1158;7.8622,4.2401,2.8439;6.0494,3.8663,2.5249;5.9513,2.7848,2.6807;8.0557,4.0475,4.6969;7.4095,4.8366,5.0892;9.4887,4.3606,5.1532;10.1658,3.5834,4.7855;9.8271,5.2999,4.7119;5.7059,4.1766,1.0573;5.9088,5.2299,.8557;6.3548,3.6116,.3848;7.5895,2.7104,5.2904;6.5706,2.4721,4.9789;8.2291,1.9002,4.9252;8.6768,2.7194,2.1184;8.5164,1.8599,2.7714;8.1461,2.5142,1.1895;5.0818,4.5773,3.4866;5.2854,4.2925,4.5202;5.2277,5.6554,3.4241;7.6683,2.7488,6.8235;6.9573,3.4944,7.1974;7.3573,1.7842,7.2353;4.241,3.8616,.7382;4.0278,4.1398,-.2977;4.0737,2.78,.815;9.5753,4.4095,6.6815;10.6048,4.6125,6.9905;8.9663,5.2442,7.0471;3.6223,4.2489,3.1495;3.4375,3.1815,3.3237;2.9623,4.7968,3.8285;9.0778,3.1032,7.3088;9.0949,3.1744,8.4;9.7641,2.2922,7.037;3.2909,4.5861,1.694;2.2523,4.3257,1.4697;3.3868,5.6675,1.5451;10.4648,4.6675,1.1551;12.2918,4.8914,1.5319;12.7582,3.9341,1.2683;10.4124,4.3924,-.706;10.4859,5.4069,-1.1098;9.0576,3.815,-1.1505;8.9631,2.7888,-.778;8.2477,4.4071,-.7298;12.528,5.1399,3.0309;12.0352,6.0741,3.3064;12.076,4.3513,3.6356;11.5454,3.5316,-1.2926;12.529,3.9021,-1.0055;11.4692,2.5103,-.9022;10.1627,2.9479,1.8439;10.5568,2.194,1.1596;10.7372,2.8676,2.7669;12.9603,6.0056,.7069;12.8077,5.8528,-.3623;12.4856,6.9549,.9603;11.4536,3.4884,-2.8254;11.6229,4.4982,-3.2162;12.2546,2.8587,-3.2247;14.0253,5.2301,3.3495;14.163,5.4411,4.4144;14.4942,4.2567,3.16;8.9492,3.7903,-2.6778;7.9815,3.3732,-2.9724;8.9716,4.8205,-3.0479;14.4616,6.0784,1.0094;14.9457,5.1466,.6904;14.916,6.8832,.4241;10.0897,2.9842,-3.3045;10.0342,3.0248,-4.3964;9.9801,1.9291,-3.0244;14.7216,6.2986,2.5023;15.7964,6.3034,2.707;14.3412,7.2854,2.7872;7.5069,7.1205,3.06;7.5271,7.3714,4.4416;6.4146,7.6615,2.3563;6.5273,8.101,5.0849;8.3429,6.9893,5.0422;5.4178,8.4072,2.9856;6.3335,7.473,1.2932;5.4618,8.6265,4.3605;6.587,8.267,6.1556;4.5889,8.7938,2.4005;4.6874,9.1994,4.8566;8.0093,6.8156,-.4071;7.8767,7.6929,-1.1688;8.2365,9.8828,.4967;10.2522,7.978,2.0618;8.2032,12.1221,2.1427;10.5751,8.4139,3.827;7.0469,12.925,2.4285;8.9788,11.9122,3.339;9.7107,8.9353,4.2392;10.6807,7.4912,4.4026;11.8333,9.26,3.9962;6.4818,13.0156,1.4988;7.3691,13.9262,2.7407;6.2064,12.2788,3.5156;8.1229,11.2706,4.4138;9.3762,12.8743,3.6836;9.8118,11.2634,3.0682;12.6974,8.6964,3.6352;11.7689,10.1486,3.3603;12.057,9.6789,5.4497;5.3684,12.9245,3.7833;5.8116,11.3173,3.1613;6.9774,12.0787,4.6986;7.8034,10.2723,4.096;8.6832,11.1747,5.3443;11.2223,10.2791,5.8241;12.1507,8.8058,6.1019;12.9679,10.2733,5.5592; 0.0577631 0.0470446 0.0417966 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= 4572 4486 4514 4529 4572 MxSgAt= 116 MxSgA2= 116. 1 Closed 1 1 1 -4958.98069759613 -4954.88833340497 4.092364191165 -4959.99113158189 -5.102798176922 -4960.63114914717 -0.640017565278 -4960.84815763236 -0.217008485193 -4960.92139515633 -0.073237523973 -4960.92942243091 -0.008027274578 -4960.93065127582 -0.001228844909 -4960.93072353344 -0.000072257619 -4960.93072948646 -0.000005953018 -4960.93073142494 -0.000001938486 -4960.93073181180 -0.000000386861 -4960.93073188863 -0.000000076830 -4960.93073189413 -0.000000005497 -4960.93073189662 -0.000000002485 -4960.93073189740 -0.000000000788 -4960.93073189778 -0.000000000377 -4960.93073190 17 4.944961982023e+03 -3.065387297825e+04 1.127728137905e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 332881899 LenY= 298054197 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. 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7.14827 7.14934 7.15235 7.15502 7.15816 7.16159 7.16262 7.16404 7.16722 7.16844 7.16944 7.17211 7.17330 7.17715 7.17882 7.18203 7.18453 7.18734 7.18892 7.19423 7.19643 7.19734 7.20583 7.20715 7.20865 7.21011 7.21331 7.21380 7.21666 7.22172 7.22466 7.22652 7.22738 7.23115 7.23726 7.23898 7.24034 7.24295 7.24701 7.25166 7.25256 7.25462 7.25740 7.26176 7.26383 7.26602 7.27074 7.27128 7.27594 7.27679 7.28291 7.28412 7.28744 7.28809 7.29551 7.29635 7.29800 7.30239 7.30538 7.30901 7.31684 7.31991 7.32127 7.32574 7.33224 7.33505 7.33727 7.33915 7.34136 7.34373 7.34550 7.35408 7.35520 7.35829 7.36087 7.36420 7.36603 7.37039 7.37252 7.37588 7.37751 7.37843 7.38148 7.38417 7.38730 7.38858 7.39218 7.39599 7.40134 7.40167 7.40376 7.40588 7.40795 7.40987 7.41569 7.41769 7.42004 7.42085 7.42353 7.42543 7.43000 7.43180 7.43609 7.43739 7.44250 7.44301 7.44589 7.44988 7.45478 7.45719 7.45934 7.46259 7.46649 7.47199 7.47388 7.47601 7.47746 7.47886 7.48316 7.48805 7.48862 7.49066 7.49633 7.49688 7.49887 7.50074 7.50511 7.50673 7.50857 7.51157 7.51206 7.51502 7.51692 7.52052 7.52180 7.52319 7.52505 7.52674 7.52902 7.53080 7.53230 7.53577 7.53928 7.54094 7.54176 7.54383 7.54538 7.54744 7.54975 7.55186 7.55490 7.55730 7.56054 7.56228 7.56714 7.56820 7.57406 7.57464 7.57904 7.58061 7.58174 7.58363 7.58647 7.58853 7.59071 7.59483 7.59925 7.60275 7.60372 7.60457 7.60714 7.61184 7.61800 7.62142 7.62279 7.62657 7.63109 7.63295 7.63827 7.63992 7.64392 7.64587 7.64791 7.64966 7.65197 7.65442 7.65602 7.66015 7.66306 7.66412 7.66599 7.67122 7.67278 7.67586 7.68109 7.68417 7.68892 7.69137 7.69230 7.69590 7.69665 7.69819 7.70167 7.70311 7.70465 7.70551 7.71080 7.71433 7.71568 7.71783 7.71934 7.72133 7.72293 7.72550 7.72777 7.73055 7.73110 7.73283 7.73954 7.74188 7.74636 7.74885 7.75091 7.75199 7.75742 7.75891 7.76135 7.76408 7.76525 7.76801 7.76922 7.77232 7.77450 7.77693 7.77986 7.78085 7.78180 7.78472 7.78684 7.79024 7.79188 7.79531 7.79586 7.80038 7.80199 7.80487 7.80652 7.81112 7.81177 7.81311 7.81345 7.81572 7.81818 7.81967 7.82166 7.82238 7.82506 7.82793 7.82954 7.83017 7.83216 7.83360 7.83572 7.83782 7.83875 7.84160 7.84328 7.84701 7.84859 7.85265 7.85394 7.85653 7.85870 7.86241 7.86356 7.86422 7.86789 7.86978 7.87300 7.87462 7.87696 7.87994 7.88158 7.88481 7.88578 7.88726 7.89105 7.89189 7.89340 7.89459 7.89658 7.89869 7.90195 7.90414 7.90625 7.90927 7.91227 7.91326 7.91640 7.91912 7.91983 7.92269 7.92298 7.92611 7.92787 7.92836 7.93118 7.93219 7.93400 7.93547 7.93673 7.94050 7.94154 7.94272 7.94499 7.94705 7.94936 7.95020 7.95374 7.95601 7.96015 7.96183 7.96461 7.96588 7.97001 7.97163 7.97654 7.97795 7.97938 7.98288 7.98335 7.98454 7.98917 7.99207 7.99276 7.99488 7.99828 7.99892 8.00105 8.00313 8.00581 8.00685 8.00948 8.01253 8.01398 8.01559 8.01847 8.02059 8.02364 8.02519 8.02849 8.03062 8.03274 8.03415 8.03680 8.03780 8.03980 8.04179 8.04615 8.04643 8.05058 8.05384 8.05516 8.05705 8.06059 8.06231 8.06463 8.06779 8.06884 8.07231 8.07467 8.07804 8.08021 8.08175 8.08425 8.08456 8.08553 8.08892 8.09206 8.09241 8.09641 8.09895 8.10278 8.10431 8.10742 8.10809 8.11056 8.11144 8.11680 8.11811 8.12222 8.12348 8.12427 8.12689 8.13087 8.13185 8.13458 8.13724 8.13842 8.14049 8.14167 8.14427 8.14547 8.14908 8.14929 8.15335 8.15654 8.15798 8.15959 8.16009 8.16183 8.16521 8.16944 8.17205 8.17558 8.17776 8.18140 8.18431 8.18526 8.18691 8.18893 8.19053 8.19372 8.19583 8.19801 8.20056 8.20437 8.20522 8.21046 8.21276 8.21567 8.21690 8.21803 8.22190 8.22246 8.22330 8.22668 8.23036 8.23091 8.23378 8.23433 8.23549 8.24135 8.24406 8.24498 8.24798 8.24849 8.25451 8.25554 8.25641 8.26033 8.26157 8.26222 8.26349 8.26705 8.26856 8.27107 8.27209 8.27429 8.27867 8.28142 8.28696 8.29007 8.29264 8.29418 8.29661 8.29933 8.30185 8.30280 8.30589 8.30731 8.31011 8.31347 8.31818 8.32151 8.32276 8.32542 8.32863 8.32941 8.33025 8.33428 8.33685 8.33739 8.33990 8.34256 8.34437 8.34670 8.35170 8.35257 8.35444 8.35649 8.35887 8.35948 8.36300 8.36434 8.36576 8.36988 8.37227 8.37372 8.37476 8.37719 8.38069 8.38403 8.38520 8.38806 8.39069 8.39399 8.39545 8.39788 8.40224 8.40276 8.40683 8.41016 8.41307 8.41499 8.41618 8.41878 8.42308 8.42527 8.42771 8.42896 8.43096 8.43194 8.43587 8.43812 8.43938 8.44105 8.44466 8.44575 8.44738 8.44877 8.45197 8.45448 8.45940 8.46069 8.46329 8.46863 8.47033 8.47331 8.47399 8.47836 8.48369 8.48489 8.48793 8.49004 8.49200 8.49371 8.49520 8.49868 8.50176 8.50316 8.50592 8.50838 8.51220 8.51492 8.51689 8.51933 8.52112 8.52315 8.52619 8.52880 8.53093 8.53209 8.53291 8.53555 8.53902 8.54106 8.54183 8.54450 8.54724 8.54852 8.54949 8.55237 8.55629 8.55808 8.55927 8.56031 8.56189 8.56499 8.56674 8.56725 8.56840 8.57195 8.57489 8.57778 8.57906 8.58240 8.58374 8.58566 8.58711 8.58839 8.59177 8.59565 8.59720 8.59861 8.59988 8.60367 8.60387 8.60599 8.61029 8.61137 8.61370 8.61443 8.61510 8.61852 8.62195 8.62480 8.62578 8.62823 8.62979 8.63235 8.63487 8.63668 8.63719 8.63881 8.64062 8.64323 8.64404 8.64495 8.64722 8.64905 8.65061 8.65117 8.65344 8.65397 8.65677 8.65811 8.66027 8.66194 8.66436 8.66582 8.67159 8.67476 8.67590 8.67709 8.67877 8.68080 8.68537 8.68646 8.68941 8.69180 8.69513 8.69579 8.69632 8.70168 8.70370 8.70445 8.70686 8.70890 8.71126 8.71413 8.71690 8.71932 8.72079 8.72179 8.72533 8.72782 8.72842 8.72984 8.73265 8.73333 8.73460 8.73930 8.74131 8.74406 8.74599 8.74819 8.75099 8.75265 8.75843 8.76045 8.76146 8.76403 8.76698 8.76967 8.77005 8.77109 8.77487 8.77642 8.77938 8.77948 8.78250 8.78470 8.78686 8.78801 8.79149 8.79320 8.79614 8.79849 8.80021 8.80179 8.80322 8.80772 8.80860 8.81167 8.81344 8.81631 8.82024 8.82228 8.82428 8.82717 8.83104 8.83250 8.83404 8.83944 8.84327 8.84926 8.85294 8.85326 8.85545 8.86070 8.86324 8.86854 8.87334 8.87501 8.87664 8.87866 8.88008 8.88270 8.88483 8.89089 8.89202 8.89915 8.90205 8.90624 8.90696 8.90983 8.91452 8.92008 8.92198 8.92348 8.92919 8.93094 8.93522 8.94002 8.94213 8.94507 8.94851 8.95219 8.95366 8.95571 8.95954 8.96113 8.96601 8.96876 8.96955 8.97161 8.97540 8.97581 8.98093 8.98318 8.98550 8.98720 8.99061 8.99684 9.00214 9.00853 9.00875 9.00992 9.01552 9.01923 9.02039 9.02220 9.02438 9.02540 9.02660 9.02965 9.03357 9.03537 9.03782 9.04219 9.04444 9.04942 9.05123 9.05717 9.06220 9.06449 9.06850 9.07122 9.07927 9.08001 9.08533 9.08787 9.09095 9.09435 9.09769 9.10205 9.10750 9.11127 9.11555 9.11934 9.12475 9.13436 9.14429 9.14886 9.15018 9.15501 9.15766 9.15881 9.16119 9.16202 9.16345 9.16676 9.16815 9.16994 9.17062 9.17242 9.17516 9.17959 9.18290 9.18548 9.18847 9.19415 9.19566 9.19829 9.20244 9.20581 9.20993 9.21301 9.21437 9.21872 9.22126 9.22192 9.22504 9.22721 9.23054 9.23438 9.23723 9.24093 9.24264 9.24692 9.25089 9.25404 9.25640 9.26101 9.26198 9.26529 9.26743 9.27123 9.27347 9.28068 9.28097 9.28214 9.28421 9.28874 9.29163 9.29615 9.30094 9.30829 9.30905 9.31409 9.31589 9.31835 9.32369 9.32894 9.33108 9.33615 9.34297 9.34675 9.35083 9.35615 9.35929 9.36010 9.36330 9.36776 9.37093 9.37656 9.37895 9.38657 9.39584 9.40452 9.40744 9.41313 9.42907 9.44114 9.44385 9.44656 9.44984 9.45903 9.46746 9.46903 9.47472 9.47802 9.48447 9.48789 9.49539 9.49964 9.50618 9.51519 9.51679 9.52942 9.53593 9.54026 9.54729 9.54837 9.55479 9.56114 9.56628 9.56787 9.58316 9.59190 9.59511 9.62021 9.62389 9.62760 9.63399 9.63690 9.64536 9.64819 9.65041 9.65941 9.66469 9.66688 9.67199 9.67699 9.68175 9.68548 9.69299 9.69483 9.69842 9.70100 9.70321 9.70492 9.71262 9.71468 9.71841 9.72002 9.72070 9.72611 9.72777 9.73037 9.73681 9.73985 9.75208 9.75534 9.75759 9.76459 9.76721 9.76832 9.77411 9.77874 9.78161 9.78797 9.79597 9.79907 9.80177 9.80337 9.80662 9.80842 9.81074 9.81471 9.81626 9.82134 9.82222 9.82546 9.83021 9.83427 9.83644 9.83891 9.84046 9.84392 9.84991 9.85656 9.86277 9.86588 9.87190 9.87614 9.87895 9.88695 9.88803 9.89082 9.89419 9.89740 9.89814 9.89999 9.90294 9.90473 9.90865 9.91251 9.91352 9.91580 9.92567 9.92731 9.92995 9.93454 9.93719 9.93756 9.94070 9.94366 9.94756 9.95382 9.95794 9.95935 9.96088 9.96337 9.97027 9.97148 9.97337 9.97957 9.98253 9.98713 9.99161 9.99543 9.99891 10.00715 10.01255 10.01439 10.01818 10.02029 10.02359 10.03294 10.04569 10.05023 10.05611 10.06010 10.06090 10.07017 10.07871 10.08605 10.08698 10.09079 10.09322 10.09392 10.09813 10.10496 10.11168 10.11363 10.12252 10.12544 10.12736 10.13027 10.13068 10.13535 10.13863 10.14318 10.14846 10.15328 10.16230 10.16457 10.16751 10.16954 10.17034 10.17419 10.17739 10.17828 10.18024 10.18578 10.19187 10.19633 10.19784 10.20103 10.20598 10.21320 10.21629 10.21960 10.22271 10.22639 10.22938 10.23009 10.23214 10.23288 10.23861 10.23949 10.24120 10.24288 10.24495 10.24891 10.25459 10.26057 10.26090 10.26664 10.26799 10.27339 10.27477 10.27568 10.28085 10.28397 10.28794 10.29165 10.29305 10.29792 10.30212 10.30531 10.30870 10.31143 10.31503 10.31746 10.32003 10.32209 10.33886 10.34545 10.34674 10.36030 10.36871 10.36987 10.37620 10.37997 10.38287 10.38673 10.38763 10.38907 10.39211 10.39624 10.40401 10.40475 10.40609 10.40718 10.41083 10.41200 10.41638 10.41685 10.41923 10.42737 10.43287 10.43616 10.44533 10.48787 10.49185 10.50620 10.54586 10.55176 10.55979 10.56335 10.56549 10.57524 10.57793 10.62399 10.64098 10.64979 10.65192 10.65981 10.66384 10.69598 10.70647 10.71430 10.71471 10.71599 10.71791 10.72845 10.73221 10.75157 10.75738 10.76623 10.77279 10.78545 10.83707 10.88440 10.96143 11.03462 11.30101 11.33690 11.49959 11.51460 11.54031 11.54301 11.55048 11.55271 11.55449 11.56722 11.58092 11.59876 11.60267 11.63526 11.66042 11.71639 11.89264 11.93310 12.05902 12.08043 12.09623 12.13182 12.17230 12.20618 12.25548 12.28598 12.29002 12.33363 12.38324 12.38856 12.40939 12.41478 12.43123 12.45367 12.45431 12.46288 12.47176 12.48518 12.48853 12.49600 12.50970 12.51460 12.55077 12.56030 12.58675 12.59000 12.60493 12.61022 12.62426 12.64000 12.65491 12.65995 12.67213 12.68943 12.71828 12.73817 12.76184 12.77667 12.78202 12.79153 12.82316 12.83970 12.86877 12.87844 12.91622 12.97435 12.98649 13.05226 13.07406 13.07892 13.09587 13.10621 13.11537 13.12167 13.13531 13.14243 13.14941 13.15449 13.15664 13.17027 13.17248 13.18180 13.19714 13.20114 13.20764 13.21212 13.21400 13.22138 13.24269 13.24833 13.25450 13.25734 13.27138 13.31254 13.31710 13.32317 13.32559 13.33241 13.33966 13.34887 13.36558 13.37140 13.38555 13.39333 13.49341 13.56526 14.56635 14.62652 14.70657 18.80277 18.81580 19.04045 19.09153 19.11843 19.17071 20.35190 20.45078 20.47501 20.52996 20.57753 20.69313 20.81387 21.38928 21.45249 24.97045 28.23778 28.41444 28.57835 28.69486 28.90984 28.92779 28.93638 28.98969 29.00439 29.01738 29.04326 29.05048 29.06300 29.06994 29.07515 29.08439 29.09428 29.09874 29.10211 29.10448 29.10923 29.13605 29.13901 29.14433 29.14646 29.14745 29.15155 29.16737 29.18368 29.18813 29.19732 29.19819 29.20414 29.20870 29.21148 29.21346 29.22115 29.25499 29.26968 29.29577 29.31405 29.36244 29.43883 37.67698 41.74846 48.31457 48.35098 49.81752 71.47864 71.54574 84.38799 138.12136 147.27125 147.53005 147.66435 147.77495 147.94096 148.00135 148.05497 148.08569 148.11225 148.11811 148.12075 148.13176 148.14189 148.15004 148.16181 148.16538 148.16660 148.17358 148.18388 148.19918 148.21198 148.22363 148.22445 148.22799 148.23298 148.25463 148.28749 148.29423 148.29690 148.30856 148.31291 148.31853 148.32042 148.32376 148.32583 148.38524 148.40099 148.40662 148.43429 148.45276 196.94722 253.36151 253.39846 342.68485 383.13248 383.25192 451.51770 871.33881 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 Ni 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 C C C C H C H C H H H C N K S O C C C H H C H H C C H H H H C H H O H H H H H 1.047659 0.468001 0.113100 -0.062267 0.480504 -0.138865 -0.089390 0.000792 0.040511 -0.035555 0.064172 0.014800 -0.184372 0.045120 0.032361 -0.322022 0.035406 0.059904 -0.071370 0.002645 0.064474 -0.091332 0.028090 0.025203 -0.113271 0.024491 0.023731 -0.142888 0.027609 0.032264 -0.106899 0.023252 0.017340 -0.070798 0.023983 0.028976 -0.097359 0.017733 0.035749 0.159041 0.356112 -0.103605 0.456975 -0.118901 -0.038970 -0.028769 0.070532 -0.069652 0.032599 0.027828 -0.191830 0.036950 0.034787 -0.231799 0.010038 0.037872 -0.135640 0.025035 0.056018 -0.082887 0.031498 0.020885 -0.125768 0.008137 0.025979 -0.155999 0.019701 0.061074 -0.088800 0.024051 0.022631 -0.079055 0.021477 0.023115 -0.080632 0.010515 0.035030 -0.192004 -0.062126 -0.175520 -0.168086 0.071455 -0.198361 0.141609 -0.079903 0.034695 0.061022 0.025968 -0.448546 -0.390550 0.740700 -0.793123 -0.608242 0.258748 0.191063 0.230501 -0.025020 -0.039780 -0.131300 0.044118 0.041367 0.216640 0.275075 0.012216 0.043017 0.041234 0.031638 -0.133934 0.043905 0.012625 -0.546323 0.011274 0.038940 0.028316 0.031807 0.037827 -0.00000 0.5901 -0.0246 3.9240 3.9682 -326.2263 -291.9810 -340.6161 -6.4120 34.2322 14.7752 -6.6185 27.6268 -21.0083 -6.4120 34.2322 14.7752 -8826.4141 -5334.2639 -2386.3936 -2748.1424 -2205.7462 -506.0665 -2978.9638 -2228.6073 -733.8129 135.5615 -172587.4820 -81121.7112 -23654.9061 -56871.3181 -17869.4113 -49242.0269 -15987.3763 -20047.1297 -16807.6995 -43969.2794 -32601.6101 -21600.1481 -4217.3901 -6092.1597 -19143.2099 GINC-G1NODER29 G1JESUS 28-Jul-2023 0 TEXT 0 1 Version=ES64L-G16RevB.01 HF=-4960.9307319 RMSD=2.259e-09 Dipole=0.2321647,-0.0096683,1.5438321 Quadrupole=-4.9206824,20.5398717,-15.6191893,-4.7671627,25.4507812,10.9849692 PG=C01 [X(C40H68K1N1Ni1O2P2S1)] 0 8.869688 6.082792 2.115791 0 7.862186 4.240072 2.843865 0 6.049397 3.866326 2.524929 0 5.951307 2.784754 2.68074 0 8.055676 4.047514 4.696916 0 7.409519 4.836636 5.089203 0 9.488688 4.360553 5.153174 0 10.165846 3.583357 4.785478 0 9.827066 5.299871 4.711862 0 5.7059 4.176581 1.05731 0 5.908787 5.22992 0.855664 0 6.354774 3.611631 0.384759 0 7.589479 2.710377 5.290442 0 6.570564 2.47209 4.978866 0 8.229123 1.900245 4.925219 0 8.676771 2.719384 2.118408 0 8.516403 1.859893 2.771437 0 8.146086 2.514164 1.189498 0 5.081804 4.577254 3.486617 0 5.285444 4.292457 4.520231 0 5.227734 5.655375 3.424094 0 7.668297 2.748755 6.823487 0 6.95729 3.494417 7.197389 0 7.357314 1.78422 7.235267 0 4.240989 3.861581 0.738219 0 4.027831 4.139754 -0.297694 0 4.073723 2.780018 0.814968 0 9.575346 4.409537 6.681452 0 10.604783 4.612536 6.990486 0 8.966317 5.244242 7.047092 0 3.622303 4.248943 3.149541 0 3.437521 3.181511 3.323725 0 2.96234 4.796783 3.828463 0 9.077811 3.103232 7.308827 0 9.094905 3.174355 8.400029 0 9.764119 2.292163 7.036958 0 3.290925 4.586116 1.69404 0 2.252294 4.325684 1.469725 0 3.386757 5.667508 1.54512 0 10.4648 4.667508 1.155091 0 12.291831 4.891431 1.531853 0 12.758231 3.934084 1.268339 0 10.412438 4.392401 -0.706026 0 10.485941 5.40687 -1.109797 0 9.057577 3.814954 -1.150485 0 8.963113 2.78878 -0.778041 0 8.247714 4.407134 -0.729805 0 12.528029 5.139896 3.03095 0 12.035228 6.074132 3.306358 0 12.076025 4.35131 3.635625 0 11.545422 3.531609 -1.292617 0 12.528982 3.902119 -1.005495 0 11.469203 2.510347 -0.90224 0 10.1627 2.947931 1.843864 0 10.556829 2.194044 1.159604 0 10.73721 2.867595 2.766863 0 12.960326 6.005624 0.706928 0 12.807663 5.852839 -0.362325 0 12.48564 6.954885 0.960332 0 11.453606 3.488411 -2.825418 0 11.622854 4.498173 -3.216241 0 12.254641 2.858681 -3.224744 0 14.025299 5.230137 3.349523 0 14.16303 5.441144 4.414385 0 14.494154 4.256673 3.15996 0 8.949153 3.790323 -2.677824 0 7.981542 3.373217 -2.972382 0 8.971558 4.820479 -3.047885 0 14.46163 6.078366 1.009377 0 14.945729 5.146616 0.690393 0 14.916027 6.883182 0.424146 0 10.089743 2.984153 -3.304546 0 10.034217 3.02481 -4.396372 0 9.980138 1.929078 -3.024366 0 14.721638 6.298565 2.502264 0 15.796438 6.303434 2.707029 0 14.341171 7.285385 2.787167 0 7.506857 7.120453 3.059952 0 7.527098 7.371369 4.441628 0 6.414638 7.661545 2.356251 0 6.527336 8.100984 5.084892 0 8.342915 6.989253 5.042209 0 5.417756 8.407174 2.985597 0 6.333528 7.472974 1.29317 0 5.461808 8.626503 4.360488 0 6.586977 8.267031 6.155572 0 4.588886 8.793789 2.400509 0 4.687444 9.199352 4.856563 0 8.009281 6.815589 -0.407143 0 7.87667 7.692931 -1.168847 0 8.236484 9.882788 0.49674 0 10.252169 7.977964 2.061809 0 8.203182 12.122099 2.142688 0 10.575116 8.413851 3.826997 0 7.046948 12.924985 2.428471 0 8.978768 11.912188 3.338986 0 9.710684 8.935252 4.239226 0 10.680738 7.491187 4.402558 0 11.833291 9.259965 3.996174 0 6.481829 13.015582 1.498802 0 7.369053 13.926181 2.740692 0 6.206389 12.278826 3.515583 0 8.12293 11.270633 4.413823 0 9.376229 12.874348 3.683614 0 9.811762 11.263395 3.06823 0 12.697387 8.696375 3.635241 0 11.768888 10.148604 3.360279 0 12.057033 9.678932 5.44972 0 5.368366 12.924451 3.783346 0 5.811558 11.317336 3.161331 0 6.977372 12.078691 4.698598 0 7.803412 10.272322 4.095977 0 8.683192 11.17473 5.344297 0 11.222328 10.279051 5.824109 0 12.150707 8.805846 6.10193 0 12.967917 10.273313 5.559196