Gaussian 16 GINC-DOBBY STEFANO Title Card Required ES64L-G16RevC.02 19-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 71 71 (6D, 7F) 6-31+G(d,p) UwB97XD 6-31+G(d,p) Force #p uwb97xd/6-31+g(d,p) force scrf=(CPCM,solvent=chloroform)nosymm scf=xqc Guess=mix 442.3618999999997 2 3 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;15;17;20;23;25;28;32;33;34;35;36;37;43;45;47;48;49;50;52;54;58;59;60;63;13;30;70;16;9;10;11;12;14;18;19;21;22;24;26;27;29;31;38;39;40;41;42;44;46;51;53;55;56;57;61;62;64;65;66;67;68;69;71/rA:71nC0C0C0C0C0C0C0C0H0H0H0H0N0H0C0O0C0H0H0C0H0H0C0H0C0H0H0C0H0N0H0C0C0C0C0C0C0H0H0H0H0H0C0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6677,-2.1304,-.613;-.4561,-1.9035,-1.4666;-.6095,-.6343,-2.0716;.3336,.3377,-1.8326;1.4431,.0811,-.9935;1.6278,-1.1412,-.3751;-.583,-4.1039,-.5852;-1.2243,-3.0961,-1.4967;-1.4481,-.3891,-2.713;.2267,1.3147,-2.2898;2.1695,.8693,-.8273;2.4735,-1.3363,.2686;.6083,-3.4089,-.113;-.2798,-4.9896,-1.1596;1.4644,-4.0221,.8016;2.4796,-3.4825,1.1949;.9615,-5.3764,1.2309;1.1037,-6.0784,.4;1.5859,-5.718,2.0562;-.5193,-5.3167,1.6489;-.5819,-4.8051,2.6134;-.8801,-6.3338,1.8114;-1.4486,-4.5846,.6348;-2.1646,-5.2999,.2168;-2.1993,-3.4642,1.2691;-1.7132,-2.8131,1.9892;-3.2091,-3.2206,.9562;-2.404,-3.4046,-2.1668;-2.8695,-4.3709,-1.9939;-3.0462,-2.6013,-3.007;-2.6643,-1.6843,-3.2025;-2.9681,-.1339,-5.1376;-4.1871,-.5426,-4.5846;-4.9487,.3796,-3.8578;-4.4913,1.6809,-3.6796;-3.2658,2.0752,-4.2171;-2.5059,1.1669,-4.9488;-2.3756,-.8341,-5.7209;-5.9018,.0975,-3.4213;-5.0923,2.3872,-3.1178;-2.9112,3.0897,-4.0722;-1.5572,1.4678,-5.3806;-4.6001,-1.9899,-4.76;-3.9753,-2.4335,-5.5408;-4.407,-2.8505,-3.4666;-4.459,-3.9042,-3.7562;-5.4294,-2.6152,-2.3635;-6.5568,-3.4396,-2.3008;-5.2607,-1.6167,-1.3987;-7.5271,-3.24,-1.3208;-6.6668,-4.2667,-2.9968;-6.2257,-1.4237,-.4145;-4.3752,-.9892,-1.4027;-7.3657,-2.2271,-.3801;-8.3962,-3.8887,-1.2845;-6.0849,-.6468,.3288;-8.1153,-2.0735,.3888;-6.3319,-1.1512,-6.4049;-6.3782,-3.5166,-5.7759;-7.3262,-1.9041,-7.2691;-5.3969,-.9706,-6.9379;-6.6915,-.2149,-5.9833;-6.777,-3.3287,-7.2358;-7.2151,-3.866,-5.1722;-5.5285,-4.1822,-5.6358;-8.3313,-1.8576,-6.8395;-7.3631,-1.4819,-8.274;-7.5061,-4.0816,-7.537;-5.9031,-3.4178,-7.887;-6.0125,-2.1172,-5.2681;-6.6414,-1.9042,-4.4877; g16 Output=Job45_B.log chk=T1.chk mem=120GB nprocshared=16 #p uwb97xd/6-31+g(d,p) force scrf=(CPCM,solvent=chloroform) nosymm scf 1/10=7,30=1,38=1/1,3 2/12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=2101,71=1,72=7,74=-58,116=2/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,53=7/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/29=1,30=1/1,2,3,16 1/10=7,30=1/3 99//99 Title Card Required 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 12 12 12 12 12 12 12 12 1 1 1 1 14 1 12 16 12 1 1 12 1 1 12 1 12 1 1 12 1 14 1 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 14 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 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 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 2 1 0 0 0 1 1 0 1 1 0 1 0 1 1 0 1 2 1 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 0 1 1 1 1 1 1 2 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 (Enter /opt/share/sw/Gaussian16/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 71 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. NBasis= 859 RedAO= T EigKep= 1.07D-06 NBF= 859 NBsUse= 854 1.00D-06 EigRej= 5.69D-07 NBFU= 854 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00003 0.00006 0.00014 0.00019 0.00024 0.00033 0.00039 0.00046 0.00067 0.00086 0.00119 0.00142 0.00169 0.00227 0.00274 0.00332 0.00565 0.00626 0.00693 0.00759 0.00810 0.00873 0.00916 0.00969 0.01016 0.01116 0.01259 0.01340 0.01375 0.01649 0.01655 0.02028 0.02248 0.02353 0.02524 0.02642 0.02729 0.02847 0.02974 0.03058 0.03532 0.03673 0.03884 0.04042 0.04159 0.04488 0.04706 0.04809 0.04871 0.04948 0.05038 0.05102 0.05205 0.05265 0.05273 0.05360 0.05518 0.05589 0.05655 0.05699 0.05860 0.05893 0.05929 0.06163 0.06288 0.06712 0.06867 0.06867 0.06973 0.07009 0.07032 0.07043 0.07057 0.07144 0.07172 0.07191 0.07266 0.07550 0.07588 0.07826 0.08159 0.08735 0.08957 0.09227 0.09714 0.09758 0.09758 0.10096 0.10243 0.11498 0.12062 0.12217 0.12240 0.12735 0.13005 0.13098 0.13125 0.13183 0.13330 0.13470 0.14129 0.14338 0.15179 0.15641 0.16557 0.16865 0.17236 0.17373 0.17504 0.17776 0.17990 0.18895 0.19225 0.20336 0.20750 0.21977 0.23417 0.24834 0.24953 0.25693 0.28303 0.29044 0.29870 0.30182 0.30242 0.30298 0.31012 0.31366 0.31770 0.32808 0.33794 0.35946 0.36524 0.39713 0.40462 0.41549 0.42771 0.43308 0.43685 0.44109 0.44595 0.45573 0.48906 0.50052 0.50927 0.52823 0.55265 0.56475 0.57523 0.62380 0.64052 0.67680 0.68086 0.68675 0.69636 0.70505 0.75018 0.75981 0.78022 0.79433 0.81108 0.85894 0.86718 0.88058 0.88528 0.90815 0.92866 0.94536 0.95512 0.96611 0.98004 0.99222 1.01477 1.02279 1.03754 1.04446 1.06126 1.06647 1.07657 1.08160 1.09360 1.10787 1.11868 1.13072 1.13947 1.14919 1.15740 1.17375 1.21400 1.23944 1.24612 1.25864 1.30059 1.36641 1.45767 1.47533 1.48048 1.48357 1.54988 1.59365 1.59784 1.59916 1.60231 1.63271 1.75172 1.76359 2.27281 Angle between NR and scaled steps= 3.34 degrees. Angle between quadratic step and forces= 82.96 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002171 0.000397 0.132368 0.020585 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.079872e-04 Grimme-D2 -0.0746870810 C-PCM UFF Total charges None On-the-fly selection Chloroform 4.711300 2.090627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442.3618999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;15;17;20;23;25;28;32;33;34;35;36;37;43;45;47;48;49;50;52;54;58;59;60;63;13;30;70;16;9;10;11;12;14;18;19;21;22;24;26;27;29;31;38;39;40;41;42;44;46;51;53;55;56;57;61;62;64;65;66;67;68;69;71/rA:71nC0C0C0C0C0C0C0C0H0H0H0H0N0H0C0O0C0H0H0C0H0H0C0H0C0H0H0C0H0N0H0C0C0C0C0C0C0H0H0H0H0H0C0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6677,-2.1304,-.613;-.4561,-1.9035,-1.4666;-.6095,-.6343,-2.0716;.3336,.3377,-1.8326;1.4431,.0811,-.9935;1.6278,-1.1412,-.3751;-.583,-4.1039,-.5852;-1.2243,-3.0961,-1.4967;-1.4481,-.3891,-2.713;.2267,1.3147,-2.2898;2.1695,.8693,-.8273;2.4735,-1.3363,.2686;.6083,-3.4089,-.113;-.2798,-4.9896,-1.1596;1.4643,-4.0221,.8016;2.4796,-3.4825,1.1949;.9615,-5.3764,1.2309;1.1037,-6.0784,.4;1.5859,-5.7181,2.0562;-.5193,-5.3167,1.6489;-.5819,-4.8051,2.6134;-.8801,-6.3338,1.8114;-1.4486,-4.5847,.6348;-2.1646,-5.2998,.2168;-2.1993,-3.4642,1.2691;-1.7132,-2.8131,1.9892;-3.2091,-3.2206,.9562;-2.404,-3.4046,-2.1668;-2.8695,-4.3709,-1.994;-3.0462,-2.6013,-3.007;-2.6643,-1.6843,-3.2025;-2.9681,-.1339,-5.1376;-4.1871,-.5426,-4.5846;-4.9487,.3796,-3.8578;-4.4913,1.6809,-3.6796;-3.2658,2.0752,-4.2171;-2.5059,1.1669,-4.9488;-2.3756,-.8341,-5.7209;-5.9018,.0975,-3.4213;-5.0923,2.3872,-3.1178;-2.9112,3.0897,-4.0722;-1.5571,1.4678,-5.3806;-4.6001,-1.9899,-4.76;-3.9753,-2.4335,-5.5408;-4.407,-2.8505,-3.4666;-4.459,-3.9042,-3.7562;-5.4294,-2.6152,-2.3635;-6.5568,-3.4396,-2.3008;-5.2607,-1.6167,-1.3987;-7.5271,-3.24,-1.3208;-6.6668,-4.2667,-2.9968;-6.2257,-1.4237,-.4145;-4.3752,-.9892,-1.4027;-7.3657,-2.2271,-.3801;-8.3962,-3.8887,-1.2845;-6.0849,-.6468,.3288;-8.1153,-2.0735,.3888;-6.3319,-1.1512,-6.4049;-6.3782,-3.5166,-5.7759;-7.3261,-1.9041,-7.2691;-5.3969,-.9705,-6.9379;-6.6915,-.2149,-5.9833;-6.777,-3.3287,-7.2358;-7.2151,-3.866,-5.1722;-5.5285,-4.1822,-5.6358;-8.3313,-1.8576,-6.8395;-7.3631,-1.4819,-8.274;-7.5062,-4.0816,-7.537;-5.9031,-3.4178,-7.887;-6.0125,-2.1172,-5.2681;-6.6414,-1.9043,-4.4877; 0.1797863 0.0704612 0.0604055 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 846 846 846 MxSgAt= 71 MxSgA2= 71. 1 open 1 1 1 -1478.36117920280 -1478.59938510989 -0.238205907085 -1479.14983916376 -0.550454053876 -1479.16911984763 -0.019280683870 -1479.17593096308 -0.006811115443 -1479.17807258879 -0.002141625709 -1479.17877499178 -0.000702402997 -1479.17892352901 -0.000148537230 -1479.17899945248 -0.000075923471 -1479.17903169593 -0.000032243448 -1479.17904455171 -0.000012855776 -1479.17904884668 -0.000004294973 -1479.17905068628 -0.000001839600 -1479.17905152806 -0.000000841775 -1479.17905174823 -0.000000220178 -1479.17905177787 -0.000000029639 -1479.17905178716 -0.000000009287 -1479.17905178933 -0.000000002171 -1479.17905179029 -0.000000000957 -1479.17905179050 -0.000000000209 -1479.17905179044 0.000000000053 -1479.17905179071 -0.000000000264 -1479.17905179041 0.000000000303 -1479.17905179031 0.000000000096 -1479.17905179051 -0.000000000203 -1479.17905179 25 2.0219 1.465450354648e+03 -1.114218723260e+04 4.311297212845e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16104629559 LenY= 16103890819 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 2.0219 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 C C C C C C C C H H H H N H C O C H H C H H C H C H H C H N H C C C C C C H H H H H C H C H C C C C H C H C H H H C C C H H C H H H H H H N H 13 13 13 13 13 13 13 13 1 1 1 1 14 1 13 17 13 1 1 13 1 1 13 1 13 1 1 13 1 14 1 13 13 13 13 13 13 1 1 1 1 1 13 1 13 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 14 1 0.00767 -0.00270 -0.00044 -0.00130 0.00784 -0.00801 0.04982 0.01036 -0.00063 -0.00051 -0.00202 0.00057 0.00927 0.01551 -0.00244 0.00527 0.00073 0.00005 0.00002 0.01851 0.00025 -0.00043 -0.00203 0.00555 0.07714 -0.01491 -0.01440 -0.00022 -0.00279 0.03772 -0.00376 0.00010 -0.00019 0.00007 0.00001 -0.00001 0.00005 0.00005 -0.00001 -0.00000 0.00000 -0.00001 0.00091 -0.00005 -0.00524 0.00270 0.01060 0.00048 -0.00026 0.00046 0.00001 0.00001 0.00000 0.00005 0.00008 0.00003 0.00001 -0.00002 0.00016 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 4.31172 -1.51731 -0.24734 -0.73293 4.40412 -4.50314 28.00277 5.82540 -1.40936 -1.14521 -4.50663 1.26457 1.49694 34.66946 -1.37310 -1.59670 0.41028 0.10364 0.03979 10.40526 0.56782 -0.95102 -1.14277 12.39632 43.36065 -33.31836 -32.19400 -0.12247 -6.24403 6.09321 -8.40197 0.05651 -0.10450 0.03967 0.00611 -0.00584 0.02731 0.10392 -0.01382 -0.01088 0.00430 -0.01949 0.51174 -0.11058 -2.94753 6.03723 5.95590 0.27165 -0.14757 0.26085 0.02977 0.00284 0.00436 0.02960 0.16992 0.05672 0.02033 -0.01394 0.09076 0.00009 0.00609 0.00616 0.00630 -0.00473 0.00472 -0.00003 0.01035 -0.00071 -0.00081 -0.00276 0.01442 1.53853 -0.54141 -0.08826 -0.26153 1.57150 -1.60683 9.99208 2.07865 -0.50290 -0.40864 -1.60808 0.45123 0.53415 12.37092 -0.48996 -0.56974 0.14640 0.03698 0.01420 3.71286 0.20261 -0.33935 -0.40777 4.42332 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