Gaussian 16 26-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RMN15 GenECP SP #p gfinput gfprint scf(maxcyc=400,xqc) nosymm mn15/genecp sp scrf(smd,solvent=generic,read) guess=read geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 786.7758692 AuxInfo=1/1/N:34,38,42,46,50,54,58,62,9,18,8,7,16,17,22,24,1,26,28,32,30,6,5,14,15,4,13,2,3;77,79,80,81,82,83,84,85,86,76;67,70,68;66;74/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19,20,21)(22,23,24,25)(26,27)(28,29);(2,3)(4,5,6,7,8,9);;;/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.3,23.3,24.3,25.3,26.3,27.3;;1.2,3.2;;/rA:86C3NNC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHC3HC3HCHCHCHCHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHAuC2C2HCHHHClHOCHCCFFFFFF/rB:s1;s1;s2;s4;s4;s5;s6;s7s8;s7;s8;s9;s3;s13;s13;s14;s15;s16s17;s16;s17;s18;s2;s22;s3s22;s24;s6;s26;s5;s28;s15;s30;s14;s32;s26;s34;s34;s34;s26;s38;s38;s38;s28;s42;s42;s42;s28;s46;s46;s46;s32;s50;s50;s50;s32;s54;s54;s54;s30;s58;s58;s58;s30;s62;s62;s62;s1;;s67;s67;s68;s70;s70;s70;s66;;s75;s76;s77;s77;s77;s79;s79;s79;s80;s80;s80;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=AuClIPr-HFIP-propyne_121_opt2_sppd.log nprocshared=24 mem=90GB oldchk=AuClIPr-HFIP-propyne_121_opt2_spp chk=AuClIPr-HFIP-propyne_121_opt2_sppd #p gfinput gfprint scf(maxcyc=400,xqc) nosymm mn15/genecp sp scrf(smd, 1/29=2,38=1,40=2,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=32203,72=-2,74=-73,116=-2/1,2,3 4/5=1/1 5/5=2,7=400,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 D sp def2-TZVPPD Redundant internal coordinates found in file. (old form). 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 12 14 14 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 197 12 12 1 12 1 1 1 35 1 16 12 1 12 12 19 19 19 19 19 19 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 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 1.0078250 1.0078250 1.0078250 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 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 2 2 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 0 1 0 1 1 1 3 1 0 0 1 0 0 1 1 1 1 1 1 3.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1202.3800000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 14.2400000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /opt/g16/l101.exe) 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. (5D, 7F) 10 11 12 19 20 21 23 25 27 29 31 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 55 56 57 59 60 61 63 64 65 69 71 72 73 75 78 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 1.4070000000e+00 1.0000000000e+00 P 1 1.00 3.8800000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 D 1 1.00 1.0570000000e+00 1.0000000000e+00 1 4 5 6 7 8 9 13 14 15 16 17 18 22 24 26 28 30 32 34 38 42 46 50 54 58 62 67 68 70 77 79 80 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 2 3 S 6 1.00 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.00 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.00 8.4660076805e-01 1.0000000000e+00 S 1 1.00 3.3647133771e-01 1.0000000000e+00 S 1 1.00 1.3647653675e-01 1.0000000000e+00 S 1 1.00 6.8441605847e-02 1.0000000000e+00 P 4 1.00 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.00 4.1642204972e-01 4.5843153697e-01 P 1 1.00 1.4260826011e-01 2.4428771672e-01 D 1 1.00 1.6540000000e+00 1.0000000000e+00 D 1 1.00 4.6900000000e-01 1.0000000000e+00 D 1 1.00 1.2829642058e-01 1.0000000000e+00 F 1 1.00 1.0930000000e+00 1.0000000000e+00 76 S 6 1.00 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.00 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.00 1.1703108158e+00 1.0000000000e+00 S 1 1.00 4.6474740994e-01 1.0000000000e+00 S 1 1.00 1.8504536357e-01 1.0000000000e+00 S 1 1.00 7.0288026270e-02 1.0000000000e+00 P 4 1.00 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.00 5.2935117943e-01 4.4794207502e-01 P 1 1.00 1.7478421270e-01 2.4446069663e-01 P 1 1.00 5.1112745706e-02 1.0000000000e+00 D 1 1.00 2.3140000000e+00 1.0000000000e+00 D 1 1.00 6.4500000000e-01 1.0000000000e+00 D 1 1.00 1.4696477366e-01 1.0000000000e+00 F 1 1.00 1.4280000000e+00 1.0000000000e+00 81 82 83 84 85 86 S 6 1.00 3.5479100441e+04 5.3184728983e+03 1.2104810975e+03 3.4285518140e+02 1.1201943181e+02 4.0714740248e+01 2.1545014888e-04 1.6700686527e-03 8.6733211476e-03 3.5049933175e-02 1.1165320133e-01 2.5988506647e-01 S 2 1.00 1.6039678111e+01 6.5038186740e+00 3.9422966880e-01 2.4998238551e-01 S 1 1.00 1.5440477509e+00 1.0000000000e+00 S 1 1.00 6.1223452862e-01 1.0000000000e+00 S 1 1.00 2.4027979698e-01 1.0000000000e+00 S 1 1.00 9.0918446478e-02 1.0000000000e+00 P 4 1.00 8.0233900483e+01 1.8594010743e+01 5.6867902653e+00 1.9511006294e+00 6.3685999134e-03 4.4303143530e-02 1.6867248708e-01 3.6166346255e-01 P 1 1.00 6.6970211298e-01 4.4202901491e-01 P 1 1.00 2.1651300410e-01 2.4319875730e-01 P 1 1.00 5.9613282472e-02 1.0000000000e+00 D 1 1.00 3.1070000000e+00 1.0000000000e+00 D 1 1.00 8.5500000000e-01 1.0000000000e+00 D 1 1.00 1.8608388111e-01 1.0000000000e+00 F 1 1.00 1.9170000000e+00 1.0000000000e+00 74 S 7 1.00 6.9507990945e+04 1.0426156880e+04 2.3732334061e+03 6.7156420071e+02 2.1841999790e+02 7.7572249714e+01 2.8888815277e+01 5.4314897497e-04 4.1990463961e-03 2.1592141679e-02 8.4598850094e-02 2.4757249724e-01 4.7016930228e-01 3.7436370716e-01 S 3 1.00 1.2710527185e+02 3.9339582961e+01 7.6740679989e+00 2.5182166603e-02 1.0786112456e-01 -2.7408821574e-01 S 2 1.00 3.8745627630e+00 1.8385832573e+00 1.3213875014e+00 6.8636955368e-01 S 1 1.00 5.0229057542e-01 1.0000000000e+00 S 1 1.00 1.7962723420e-01 1.0000000000e+00 S 1 1.00 6.1133095854e-02 1.0000000000e+00 P 5 1.00 6.6650423284e+02 1.5764241690e+02 5.0262520978e+01 1.8536078105e+01 7.2940532777e+00 2.3632663836e-03 1.8879300374e-02 8.7206341273e-02 2.5285612970e-01 4.3507154820e-01 P 1 1.00 2.9433248995e+00 3.5026513165e-01 P 1 1.00 1.0404970818e+00 1.0000000000e+00 P 1 1.00 3.8456415080e-01 1.0000000000e+00 P 1 1.00 1.3069642732e-01 1.0000000000e+00 P 1 1.00 3.5381580722e-02 1.0000000000e+00 D 1 1.00 4.6100000000e+00 1.0000000000e+00 D 1 1.00 1.0110000000e+00 1.0000000000e+00 D 1 1.00 3.3900000000e-01 1.0000000000e+00 D 1 1.00 9.9601358790e-02 1.0000000000e+00 F 1 1.00 7.0600000000e-01 1.0000000000e+00 66 S 3 1.00 3.0000000000e+01 2.7000000000e+01 1.4746824331e+01 2.0749231108e-01 -3.3267893394e-01 3.8302817958e-01 S 1 1.00 5.6017248938e+00 1.0000000000e+00 S 1 1.00 1.3874162443e+00 1.0000000000e+00 S 1 1.00 6.2923031957e-01 1.0000000000e+00 S 1 1.00 1.4027517613e-01 1.0000000000e+00 S 1 1.00 4.9379413761e-02 1.0000000000e+00 P 4 1.00 1.5500000000e+01 1.4000000000e+01 6.4227368205e+00 1.6595601681e+00 1.5001711880e-01 -2.3609813183e-01 3.1458896948e-01 -5.7279670446e-01 P 1 1.00 7.9402913993e-01 1.0000000000e+00 P 1 1.00 3.5125155397e-01 1.0000000000e+00 P 1 1.00 1.1801737494e-01 1.0000000000e+00 P 1 1.00 4.5000000000e-02 1.0000000000e+00 D 4 1.00 9.5524098656e+00 7.2698886937e+00 1.7746496789e+00 7.9960541055e-01 4.0145559502e-02 -9.3690906606e-02 3.1746282317e-01 4.6795192483e-01 D 1 1.00 3.3252279372e-01 1.0000000000e+00 D 1 1.00 1.2445133105e-01 1.0000000000e+00 F 1 1.00 1.4246900000e+00 1.0000000000e+00 F 1 1.00 4.6834000000e-01 1.0000000000e+00 G 1 1.00 1.1469000000e+00 1.0000000000e+00 1 6 No pseudopotential on this center. 2 7 No pseudopotential on this center. 3 7 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 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 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 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 79 19 F and up 2 2 4.7898200 2.3949100 30.49008890 5.17107381 0.00000000 0.00000000 S - F 2 2 2 2 13.2051000 6.6025500 4.7898200 2.3949100 426.84667920 37.00708285 -30.49008890 -5.17107381 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 10.4520200 5.2260100 4.7898200 2.3949100 261.19958038 26.96249604 -30.49008890 -5.17107381 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 7.8511000 3.9255500 4.7898200 2.3949100 124.79066561 16.30072573 -30.49008890 -5.17107381 0.00000000 0.00000000 0.00000000 0.00000000 67 6 No pseudopotential on this center. 68 6 No pseudopotential on this center. 69 1 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 17 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 8 No pseudopotential on this center. 77 6 No pseudopotential on this center. 78 1 No pseudopotential on this center. 79 6 No pseudopotential on this center. 80 6 No pseudopotential on this center. 81 9 No pseudopotential on this center. 82 9 No pseudopotential on this center. 83 9 No pseudopotential on this center. 84 9 No pseudopotential on this center. 85 9 No pseudopotential on this center. 86 9 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 7252 DFT=T Ex+Corr=MN15 ExCW=0 ScaHFX= 0.440000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 86 86 86 1.00e+00 60 T PCM SMD-Coulomb. Total charges None On-the-fly selection Generic 16.700000 1.625625 0.0921437 0.0505832 0.0465959 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2549 2513 2513 2526 2549 MxSgAt= 86 MxSgA2= 86. 1 Closed 1 1 1 -2660.86738776990 -2660.87945338313 -0.012065613226 -2660.87951888023 -0.000065497101 -2660.87952185188 -0.000002971658 -2660.87952468033 -0.000002828442 -2660.87952476660 -0.000000086278 -2660.87952478654 -0.000000019932 -2660.87952478804 -0.000000001505 -2660.87952478835 -0.000000000312 -2660.87952478782 0.000000000536 -2660.87952478768 0.000000000136 -2660.87952478818 -0.000000000497 -2660.87952478737 0.000000000809 -2660.87952478881 -0.000000001444 -2660.87952478900 -0.000000000183 -2660.87952478860 0.000000000394 -2660.87952478847 0.000000000136 -2660.87952478881 -0.000000000346 -2660.87952478867 0.000000000143 -2660.87952478848 0.000000000190 -2660.87952479 20 2.553253816807e+03 -1.985309429134e+04 7.814370809966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12064769525 LenY= 12057395585 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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4.17048 4.17535 4.17795 4.18160 4.18635 4.18743 4.18747 4.19354 4.19664 4.19832 4.19875 4.20220 4.20668 4.20840 4.20930 4.21067 4.21457 4.21816 4.22045 4.22400 4.22878 4.22980 4.23242 4.23540 4.23953 4.24081 4.24255 4.24362 4.24848 4.25073 4.25221 4.25630 4.25808 4.26078 4.26401 4.26576 4.26854 4.26999 4.27213 4.27712 4.27979 4.28242 4.28440 4.28591 4.28878 4.29163 4.29233 4.29471 4.29858 4.30206 4.30459 4.30745 4.30850 4.31145 4.31600 4.31917 4.32254 4.32722 4.33072 4.33319 4.33607 4.33899 4.34245 4.34934 4.35049 4.35200 4.35300 4.35541 4.36323 4.36391 4.36833 4.37136 4.37426 4.37753 4.37792 4.38278 4.38662 4.38982 4.39405 4.39770 4.40216 4.40430 4.40856 4.41433 4.41582 4.42098 4.42444 4.42671 4.43017 4.43290 4.43793 4.43920 4.44383 4.45041 4.45150 4.45638 4.45842 4.46257 4.46337 4.46863 4.47379 4.47594 4.47981 4.48186 4.48715 4.49450 4.49948 4.50044 4.50945 4.51284 4.51480 4.52205 4.52763 4.53282 4.53922 4.54206 4.54832 4.55319 4.56275 4.56378 4.56954 4.57578 4.57831 4.58013 4.58526 4.59008 4.59624 4.59718 4.60096 4.60161 4.60544 4.60796 4.61395 4.61476 4.61827 4.62583 4.62977 4.63072 4.63532 4.63965 4.64666 4.64832 4.65019 4.65623 4.65931 4.66007 4.66188 4.66910 4.67548 4.67703 4.67991 4.68440 4.68706 4.69056 4.69570 4.70016 4.70094 4.70279 4.70924 4.71167 4.71667 4.71918 4.72171 4.72703 4.73586 4.74162 4.74256 4.74932 4.75439 4.76191 4.76513 4.76588 4.77762 4.78742 4.79240 4.79466 4.80120 4.80478 4.81085 4.81877 4.82098 4.82369 4.82701 4.83044 4.83540 4.83898 4.84123 4.84611 4.85137 4.85747 4.86424 4.86797 4.87209 4.87553 4.88473 4.88742 4.89008 4.89430 4.89890 4.90099 4.90430 4.90645 4.90913 4.91045 4.91426 4.92554 4.93018 4.93330 4.94279 4.94711 4.95506 4.96116 4.96921 4.97479 4.98318 4.98476 4.99495 4.99843 5.00136 5.00743 5.00974 5.01302 5.01385 5.01993 5.02547 5.02884 5.03829 5.05179 5.05633 5.06235 5.06586 5.07357 5.07778 5.07938 5.09103 5.09523 5.09881 5.10003 5.10772 5.10998 5.11351 5.12790 5.14097 5.15189 5.15615 5.16289 5.16865 5.16971 5.18152 5.18466 5.19262 5.19593 5.20034 5.20830 5.22040 5.22568 5.22605 5.23612 5.24008 5.24509 5.24732 5.24895 5.25356 5.25717 5.25999 5.26367 5.26428 5.26845 5.26959 5.27266 5.27953 5.27983 5.28346 5.28519 5.28952 5.29177 5.29502 5.29889 5.30373 5.30553 5.30851 5.31557 5.31983 5.32845 5.33126 5.34146 5.34542 5.35469 5.36194 5.36716 5.37258 5.37637 5.38227 5.38784 5.38870 5.39585 5.39860 5.40032 5.40162 5.41088 5.41414 5.41649 5.42202 5.42486 5.42996 5.43298 5.43809 5.44263 5.44757 5.45070 5.45467 5.46172 5.46658 5.46903 5.47233 5.47914 5.48444 5.49489 5.49680 5.50173 5.50410 5.50767 5.51903 5.52588 5.53511 5.53776 5.53940 5.54388 5.54617 5.55038 5.55419 5.55680 5.55760 5.56350 5.57051 5.57549 5.58500 5.58895 5.59265 5.59823 5.59959 5.60654 5.61145 5.61413 5.61506 5.61612 5.62275 5.62827 5.62988 5.64305 5.64578 5.65237 5.65609 5.66650 5.67444 5.68038 5.68656 5.69462 5.70225 5.70889 5.72152 5.72324 5.73282 5.75303 5.75841 5.76282 5.77584 5.78222 5.80352 5.80719 5.82400 5.82758 5.83608 5.84599 5.85551 5.86143 5.88595 5.93825 6.04262 6.05059 6.15693 6.17998 6.18285 6.27749 6.28652 6.30811 6.37492 6.41364 6.55984 6.57459 6.60432 6.71818 6.71893 6.72874 6.73391 6.73503 6.73937 6.73996 6.74191 6.74632 6.74984 6.75793 6.76359 6.76585 6.77406 6.77978 6.78419 6.80138 6.80542 6.87690 6.89319 6.91556 6.92231 6.92782 6.94310 6.95486 6.97468 7.00939 7.01516 7.03143 7.03758 7.04234 7.05309 7.18084 7.25243 7.25568 7.27395 7.27537 7.29403 7.29867 7.36499 7.40925 7.43699 7.46905 7.49495 7.50544 7.51926 7.70412 8.17742 8.19029 8.19255 8.26088 8.32288 8.33852 8.34445 8.35444 8.36474 8.38468 8.39238 8.46136 8.47206 8.47289 8.49014 8.49732 8.50483 8.57900 8.58603 8.60017 8.62058 8.65529 8.67043 8.74460 8.75252 8.95254 8.95931 8.96953 9.00272 9.01178 9.03417 9.14249 9.17492 9.17782 9.19016 10.58773 10.72972 10.80464 22.17738 22.18634 22.37355 22.39649 22.42857 22.44738 22.48087 22.49238 22.52386 22.53752 22.55140 22.56300 22.60182 22.61969 22.64479 22.66357 22.67841 22.70502 22.72226 22.79779 22.98033 23.00654 23.02052 23.04005 23.05208 23.06561 23.07594 23.07935 23.10714 23.12676 23.18052 23.19128 23.23816 25.91717 32.20441 32.32354 32.51208 34.79046 36.25599 43.01345 45.00138 55.49340 55.50807 55.56553 55.61621 55.67205 55.70904 205.59313 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 C N N C C C C C C H H H C C C C C C H H H C H C H C H C H C H C H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H Au C C H C H H H Cl H O C H C C F F F F F F 1.550061 0.604049 0.715537 -0.773423 0.625054 0.670910 -0.196902 -0.251543 -0.106724 -0.147248 -0.088235 -0.025033 -0.899656 0.823418 0.811676 -0.154856 -0.067332 -0.136516 -0.079295 -0.174937 0.024595 -0.018568 -0.143532 -0.047454 -0.119250 0.685950 0.227936 0.582119 0.035341 0.429117 0.178312 0.537541 0.080188 -1.061891 0.263000 0.115444 0.182321 -0.710159 0.092860 -0.100413 0.224347 -1.275920 0.292295 0.239758 0.203690 -0.393515 0.287305 -0.140759 0.073060 -1.327014 0.193798 0.239586 0.213525 -0.401765 -0.177470 0.179052 0.215478 -1.232604 0.161813 0.253960 0.204267 0.025012 0.096288 -0.015317 -0.293385 -1.206478 -0.241413 0.113911 0.204113 -0.153216 -0.035156 -0.063902 0.330088 -0.537686 -0.029303 0.120017 -0.795353 0.514397 0.618485 0.596505 -0.200157 -0.174806 -0.225835 -0.201177 -0.189841 -0.221137 -0.00000 -11.8525 -6.2516 4.8452 14.2492 -275.2196 -284.1525 -280.6288 3.0248 -0.1750 2.0182 4.7807 -4.1522 -0.6285 3.0248 -0.1750 2.0182 60.7642 80.0767 -289.3209 35.2758 41.9862 -80.1376 35.5025 4.6982 -65.9750 23.3624 -17350.1291 -6879.2697 -9408.4270 1389.2346 907.9599 1247.5970 -362.5029 813.3374 -575.4728 -3721.9549 -4194.8684 -2578.8126 -371.4118 232.0099 612.5972 GINC-T7820 DJN 2023-05-26T00:00:00.000 0 D sp def2-TZVPPD 0 1 Version=ES64L-G16RevC.01 HF=-2660.8795248 RMSD=5.023e-09 Dipole=-4.6631198,-2.4595593,1.9062482 Quadrupole=3.5543254,-3.0870498,-0.4672756,2.2488627,-0.1301417,1.5004936 PG=C01 [X(C33H42Au1Cl1F6N2O1)] 0 -1.5549057879 -0.2717957089 0.4741237269 0 -2.8788434238 -0.1716567146 0.7327187547 0 -1.178985152 -1.4601614075 0.995907068 0 -3.6893939339 0.9200515001 0.2633988452 0 -4.3677581179 0.7547407288 -0.9574483138 0 -3.7314356593 2.0987541988 1.0216514834 0 -5.1094724034 1.8444749611 -1.4279239427 0 -4.4870717663 3.1621047043 0.5080862857 0 -5.1650835393 3.0371009839 -0.7035578388 0 -5.6412846769 1.7675207034 -2.3739581252 0 -4.5439274267 4.0965920357 1.0636434681 0 -5.7429386035 3.8747650629 -1.0880055697 0 0.1284213509 -2.0513596841 0.8747535986 0 0.4070981169 -2.8043082356 -0.2780213852 0 1.0373790884 -1.8951135733 1.9323035694 0 1.641489654 -3.4649449338 -0.3295732436 0 2.2583509231 -2.5741986927 1.8348646988 0 2.5511457584 -3.3635038634 0.7227823072 0 1.8971118734 -4.0556644487 -1.2078458879 0 2.9945722328 -2.4731650217 2.6299183413 0 3.5043734468 -3.8850337574 0.666533951 0 -3.3327600676 -1.2841449021 1.4254267881 0 -4.3672109516 -1.3891407963 1.7247278848 0 -2.2598317907 -2.100682685 1.5875764353 0 -2.1594190893 -3.0690814254 2.0596207893 0 -3.0186034232 2.2384873691 2.3564314715 0 -2.4739208521 1.3065807703 2.566391109 0 -4.2468665464 -0.5236497957 -1.7723751107 0 -3.9129352324 -1.3305164151 -1.1062233974 0 0.7627651579 -0.95973977 3.0960677458 0 -0.3004241161 -0.6810542611 3.0794815692 0 -0.5414768869 -2.8685611884 -1.4637766578 0 -1.470728574 -2.3407536264 -1.20630487 0 -4.0456616505 2.4596233297 3.4749245481 0 -4.5958497366 3.396819545 3.316896164 0 -4.7789182518 1.6432728418 3.5123925098 0 -3.5490116132 2.5240924162 4.4504775288 0 -1.9894593558 3.3737697728 2.3238396632 0 -1.4606614976 3.4334556577 3.2839924119 0 -1.244168847 3.2111897556 1.5329640038 0 -2.4724951041 4.3434513673 2.1442170367 0 -5.5800399345 -0.9598705899 -2.3866693887 0 -5.4672414877 -1.9429068866 -2.8595383103 0 -6.369861343 -1.0347899625 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