Gaussian 16 GINC-C0300 OSASU81 Checking optimization ES64L-G16RevC.02 13-Apr-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 50 50 87 87 850 (5D, 7F) def2TZVP 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] RM06L def2TZVP FTS #pguess=read geom=checkpoint opt=(TS,noeigen,readFC,NoFreeze) freq m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:2;5;7;11;12;18;19;20;30;31;39;40;48;1;4;15;38;10;35;43;49;50;3;6;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;32;33;34;36;37;41;42;44;45;46;47/rA:50nN0C0H0N0C0H0C0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0C0H0H0H0O0H0H0N0C0C0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2406,-2.5354,.1016;3.1834,-2.1574,.8054;3.1622,-2.0467,1.8794;2.104,-1.9107,.0409;2.4898,-2.1376,-1.2486;1.8123,-2.0026,-2.0766;3.8033,-2.5232,-1.1977;4.4539,-2.7933,-2.0158;.6508,.5901,-.4332;-.2024,-.8576,.7778;-1.2259,-1.3656,.0135;-2.5127,-.6903,.4621;-1.3383,-2.4611,.122;-1.0807,-1.1959,-1.0726;-3.7795,-1.0401,-.2992;-2.7155,-.9389,1.5043;-2.4174,.3931,.3821;-4.9242,-.368,.3807;-3.7073,-.5439,-1.7036;-4.0117,-2.5125,-.3008;-5.0037,-.7515,1.3937;-5.8341,-.5802,-.1741;-4.7356,.702,.3984;-2.8818,-1.0263,-2.2163;-4.6425,-.7854,-2.2016;-3.5623,.5327,-1.6833;-3.9864,-2.8712,.7243;-3.2397,-2.998,-.8885;-4.9861,-2.7059,-.7409;-.5171,1.9032,-1.4074;-1.064,2.6968,-.2371;-1.2404,1.1181,-1.6467;-.4582,2.5502,-2.2883;-.9508,2.1113,.6863;-2.4368,2.9678,-.5001;-2.76,3.5636,.1841;-.5106,3.6321,-.0982;.7719,1.2734,-1.185;1.8304,2.2061,-.8342;3.1661,1.5059,-.8349;1.8431,3.0141,-1.5729;1.6918,2.6888,.1459;4.1543,2.4401,-.4199;3.1365,.6446,-.156;3.3855,1.1191,-1.8375;5.0005,1.9816,-.3955;1.0702,-1.4851,.3859;.5094,.7595,2.7484;1.5976,.6859,2.355;-.5522,.8746,3.2021; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.964120/Gau-2949020.inp" -scrdir="/tmp/slurmtmp.964120/" nprocshared=28 mem=110gb chk=run.chk #p guess=read geom=checkpoint opt=(TS,noeigen,readFC,NoFreeze) freq m0 1/5=1,10=3,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,71=1,72=4,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,38=6,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,14=-2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=4/2 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 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 14 12 1 14 12 1 12 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 12 1 1 1 16 1 1 14 12 12 1 1 16 1 1 1 1 12 16 16 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 2 0 1 2 0 1 0 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 2 0 0 1 1 0 1 1 1 1 0 0 0 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 960 A 850 A 1346 960 2017.7194457042 50 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 244 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00028 0.00026 0.00144 0.00155 0.00247 0.00290 0.00342 0.00391 0.00429 0.00445 0.00551 0.00580 0.00676 0.00771 0.00838 0.01124 0.01186 0.01257 0.01330 0.01608 0.01994 0.02020 0.02479 0.02783 0.03024 0.03738 0.03814 0.03941 0.04217 0.04276 0.04374 0.04513 0.04531 0.04580 0.04586 0.04610 0.04634 0.04679 0.04690 0.04808 0.04849 0.05015 0.05113 0.05127 0.05293 0.05467 0.05766 0.06249 0.06337 0.06353 0.06529 0.06996 0.07348 0.07577 0.07599 0.07993 0.08409 0.08535 0.09439 0.09861 0.10024 0.10468 0.10628 0.10862 0.11372 0.11810 0.11932 0.12477 0.12587 0.12712 0.13435 0.13646 0.13735 0.13858 0.14473 0.14586 0.14733 0.15336 0.16257 0.16458 0.16865 0.17078 0.17164 0.17585 0.18807 0.19246 0.19388 0.19953 0.21038 0.22309 0.23059 0.23917 0.24245 0.24612 0.25233 0.25669 0.26457 0.27879 0.28611 0.29466 0.29748 0.29943 0.30167 0.30641 0.31008 0.31682 0.32105 0.32180 0.32410 0.32491 0.33086 0.33315 0.33817 0.34333 0.34501 0.34698 0.35025 0.35269 0.35392 0.35439 0.35475 0.35507 0.35547 0.35583 0.35635 0.35684 0.36199 0.36310 0.36556 0.36935 0.37111 0.37444 0.39064 0.40064 0.40099 0.44453 0.45177 0.46276 0.47035 0.52028 0.52408 0.55893 0.96082 1.15314 5.339140703e-08 -1.60094344e-06 Linear search 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 0.00033702 0.00000454 0.00000453 0.00000451 0.00000450 0.00000449 0.00000447 0.00000446 0.00000445 0.00000443 0.00000442 0.00000441 0.00000439 0.00000438 0.00000437 0.00000436 0.00000434 0.00000433 0.00000432 0.00000430 0.00000429 0.00000428 0.00000427 0.00000425 0.00000424 0.00000423 0.00000422 0.00000420 0.00000419 0.00000418 0.00000417 0.00000416 0.00000414 0.00000413 0.00000412 0.00000411 0.00000410 0.00000408 0.00000407 0.00000406 0.00000405 0.00000404 0.00000403 0.00000402 0.00000400 0.00000399 0.00000398 0.00000397 0.00000396 0.00000395 0.00000394 0.00000393 0.00000391 0.00000390 0.00000389 0.00000388 0.00000387 0.00000386 0.00000385 0.00000384 0.00000383 0.00000382 0.00000381 0.00000380 0.00000379 0.00000378 0.00000377 0.00000375 0.00000374 0.00000373 0.00000372 0.00000371 0.00000370 0.00000369 0.00000368 0.00000367 0.00000366 0.00000365 0.00000364 0.00000363 0.00000362 0.00000361 0.00000360 0.00000359 0.00000359 0.00000358 0.00000357 0.00000356 0.00000355 0.00000354 0.00000353 0.00000352 0.00000351 0.00000350 0.00000349 0.00000348 0.00000347 0.00000346 0.00000345 0.00000345 0.00192501 0.00192213 0.00191925 0.00191638 0.00191353 0.00191068 0.00190784 0.00190500 0.00190218 0.00189936 0.00189656 0.00189376 0.00189097 0.00188818 0.00188541 0.00188264 0.00187989 0.00187714 0.00187440 0.00187166 0.00186894 0.00186622 0.00186351 0.00186081 0.00185812 0.00185543 0.00185275 0.00185008 0.00184742 0.00184477 0.00184212 0.00183948 0.00183685 0.00183422 0.00183161 0.00182900 0.00182640 0.00182380 0.00182122 0.00181864 0.00181607 0.00181350 0.00181094 0.00180839 0.00180585 0.00180332 0.00180079 0.00179827 0.00179575 0.00179325 0.00179075 0.00178825 0.00178577 0.00178329 0.00178082 0.00177835 0.00177589 0.00177344 0.00177100 0.00176856 0.00176613 0.00176371 0.00176129 0.00175888 0.00175647 0.00175408 0.00175168 0.00174930 0.00174692 0.00174455 0.00174219 0.00173983 0.00173748 0.00173513 0.00173279 0.00173046 0.00172813 0.00172581 0.00172350 0.00172119 0.00171889 0.00171659 0.00171430 0.00171202 0.00170974 0.00170747 0.00170521 0.00170295 0.00170070 0.00169845 0.00169621 0.00169398 0.00169175 0.00168952 0.00168731 0.00168510 0.00168289 0.00168069 0.00167850 0.00167631 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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-2.94207 -0.84711 1.21055 -3.05017 -0.93869 1.11342 1.14599 -3.02571 -0.97360 -0.86528 1.24621 -2.98487 3.10539 1.00453 -1.07045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000027 0.000643 0.000136 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.069028e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 4 4 5 5 7 9 9 10 10 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 30 30 31 31 31 35 38 39 39 39 40 40 40 43 48 48 2 7 3 4 5 47 6 7 8 10 38 11 47 48 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 38 34 35 37 36 39 40 41 42 43 44 45 46 49 50 1.3224 1.3717 1.0794 1.3466 1.3652 1.0688 1.0779 1.3684 1.0793 2.0141 1.0253 1.3706 1.5746 2.7029 1.5224 1.1084 1.1108 1.5203 1.0904 1.0898 1.4917 1.4915 1.4905 1.0861 1.0866 1.0868 1.0848 1.0866 1.0866 1.0864 1.085 1.0866 1.5174 1.0941 1.0949 1.4527 1.0984 1.4238 1.0957 0.963 1.4534 1.5082 1.0948 1.1024 1.4219 1.0961 1.0971 0.9626 1.1591 1.1601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 1 1 3 2 2 5 4 4 6 1 1 5 10 9 9 9 11 11 47 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 31 31 31 32 32 33 30 30 30 34 34 35 31 9 9 30 38 38 38 40 40 41 39 39 39 43 43 44 40 10 10 1 2 2 2 4 4 4 5 5 5 7 7 7 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 30 30 30 30 30 31 31 31 31 31 31 35 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 43 48 48 7 3 4 4 5 47 47 6 7 7 5 8 8 38 11 47 48 47 48 48 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 32 33 38 33 38 38 34 35 37 35 37 37 36 30 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 49 50 104.4727 125.2815 112.6223 122.0961 106.6009 127.7355 125.3537 121.7708 106.1192 132.1084 110.1829 121.585 128.2318 179.8848 96.1159 87.8431 85.8915 109.2549 148.5076 102.2205 108.0392 112.972 113.146 108.7812 108.971 104.802 117.4765 109.7923 109.9675 105.6914 105.3079 108.1599 107.9024 110.9587 110.8263 108.4314 109.0744 109.5816 108.8159 108.8236 108.5375 110.2226 110.2075 110.1887 109.5497 108.3644 108.5997 109.813 110.4045 110.0696 108.7436 109.2963 108.4765 110.2675 110.1762 109.8434 107.9436 109.2652 115.3494 106.4272 107.9098 109.5588 109.5689 107.9061 111.1318 110.9384 106.9782 110.3385 108.0598 107.5273 109.3479 113.7977 110.2601 108.7281 113.7898 109.4799 108.429 106.017 108.181 109.7872 109.9389 110.7645 111.0694 107.1011 107.81 87.9441 95.5725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 A89 A90 4 49 4 47 48 47 10 50 10 38 10 38 -1 -1 -2 175.0598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 183.5166 179.193 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 7 7 2 2 1 1 3 3 2 2 47 47 2 2 2 5 5 5 4 4 6 6 38 38 38 10 10 9 9 9 47 47 47 48 48 48 9 9 11 11 47 47 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 32 32 32 33 33 33 38 38 38 31 31 32 32 33 33 30 34 37 9 9 9 30 30 30 38 38 38 41 41 41 42 42 42 39 44 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 2 2 7 7 4 4 4 4 5 5 5 5 10 10 10 10 10 10 7 7 7 7 10 10 10 38 38 11 11 11 11 11 11 11 11 11 48 48 48 48 48 48 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 31 31 31 31 31 31 31 31 31 38 38 38 38 38 38 35 35 35 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 43 43 3 4 5 8 5 47 5 47 6 7 6 7 9 11 48 9 11 48 1 8 1 8 11 47 48 30 39 12 13 14 12 13 14 12 13 14 49 50 49 50 49 50 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 34 35 37 34 35 37 34 35 37 9 39 9 39 9 39 36 36 36 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 46 -179.6811 0.3213 -0.0423 -179.8479 -0.4757 -174.2966 179.5266 5.7058 -179.1708 0.4165 -5.1617 174.4256 120.1711 -144.7879 35.3024 -49.3923 45.6487 -134.2609 -0.237 179.5522 179.29 -0.9207 103.0315 -147.8296 -45.4097 -54.2593 69.7535 -95.8851 143.7292 24.8486 174.2676 53.8819 -64.9987 -3.7664 -124.1521 116.9672 -85.501 94.8121 179.4952 -0.1917 1.3941 -178.2928 176.6124 -62.6485 56.2444 -60.4114 60.3278 179.2207 53.3074 174.0466 -67.0605 177.4183 -63.9268 58.0574 54.5622 173.2171 -64.7988 -59.8021 58.8527 -179.1631 -60.8522 179.0172 59.0916 178.8909 58.7603 -61.1653 59.6141 -60.5165 179.5579 64.0119 -176.1951 -56.6428 -177.6531 -57.8601 61.6923 -58.6956 61.0974 -179.3503 54.2346 -66.1887 174.0629 -64.4196 175.1571 55.4087 177.0207 56.5974 -63.151 77.9288 -42.964 -164.0601 -166.7259 72.3813 -48.7148 -42.8082 -163.7011 75.2029 65.6222 -55.6428 -55.1332 -176.3982 -170.6144 68.1205 -171.4815 68.4849 -49.8923 71.1854 -168.7825 -50.8871 -168.5696 -48.5375 69.3579 -174.7644 -53.7851 63.7924 65.6582 -173.3626 -55.7851 -49.5788 71.4004 -171.0221 177.9294 57.5588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0.000000 1.325004 0.000000 2.135930 1.079970 0.000000 2.226826 1.345532 2.125713 0.000000 2.246485 2.168053 3.200825 1.364957 0.000000 3.305337 3.195275 4.180258 2.139437 1.078329 0.000000 1.370997 2.128436 3.179104 2.190118 1.369858 2.237775 0.000000 2.143785 3.158752 4.171225 3.245141 2.208221 2.758099 1.079654 0.000000 4.789744 3.936717 4.313805 2.931020 3.389301 3.282069 4.496170 5.330699 0.000000 4.797079 3.626854 3.734741 2.640374 3.604516 3.676576 4.766756 5.764739 2.071304 0.000000 5.590896 4.549284 4.816761 3.374323 3.999373 3.742224 5.300863 6.198063 2.747004 1.374678 0.000000 7.010025 5.892006 6.004419 4.793812 5.481415 5.183830 6.782737 7.687377 3.528224 2.337736 1.520908 0.000000 5.579368 4.583108 4.849209 3.486959 4.078882 3.869064 5.308555 6.182998 3.684361 2.071606 1.106615 2.151905 0.000000 5.611511 4.757538 5.238411 3.448661 3.696789 3.166699 5.062669 5.837219 2.568369 2.075998 1.108784 2.159051 1.759034 0.000000 8.168119 7.137991 7.344892 5.957307 6.435061 5.945860 7.778518 8.591227 4.722594 3.740188 2.593219 1.518845 2.855923 2.811755 0.000000 7.273428 6.063856 5.992950 5.129675 6.009177 5.869785 7.232197 8.199377 4.174153 2.617268 2.150240 1.090431 2.474773 3.062488 2.096406 0.000000 7.278929 6.168732 6.271082 5.085952 5.757085 5.447426 7.049610 7.944670 3.180742 2.574275 2.156040 1.090489 3.062442 2.535300 2.091333 1.766999 0.000000 9.421721 8.313625 8.393749 7.203584 7.794469 7.354604 9.127171 9.978691 5.714970 4.763731 3.848099 2.434364 4.160181 4.191667 1.491426 2.543015 2.619834 0.000000 8.390100 7.508714 7.892234 6.219564 6.414902 5.721232 7.783471 8.471267 4.678975 4.305842 3.127471 2.477713 3.552574 2.778908 1.491235 3.380877 2.625332 2.419944 0.000000 8.262143 7.288337 7.512389 6.154784 6.580948 6.110017 7.866312 8.642150 5.602018 4.291047 3.029062 2.479843 2.707175 3.304570 1.490579 2.722962 3.383884 2.428132 2.436362 0.000000 9.503017 8.327728 8.282224 7.327548 8.065658 7.750135 9.349655 10.258596 6.091797 4.841779 4.068638 2.660188 4.239700 4.655059 2.108951 2.298499 3.003683 1.086060 3.364044 2.637443 0.000000 10.266318 9.206646 9.343507 8.051699 8.536213 8.006814 9.884405 10.683256 6.594670 5.718293 4.678420 3.383583 4.882407 4.876570 2.109131 3.559660 3.595881 1.086554 2.619891 2.659111 1.782363 0.000000 9.546758 8.429303 8.492623 7.330394 7.936161 7.504350 9.266181 10.123880 5.451354 4.808989 4.091628 2.623742 4.650119 4.373132 2.106129 2.827786 2.338789 1.086631 2.651119 3.368347 1.781836 1.782772 0.000000 7.640558 6.869991 7.372008 5.543940 5.570027 4.796526 6.925910 7.548141 4.274476 4.021469 2.798041 2.724548 3.147802 2.140263 2.116925 3.725322 2.997056 3.368871 1.084920 2.674837 4.196406 3.617414 3.641528 0.000000 9.342133 8.495214 8.897119 7.197908 7.321583 6.569668 8.680904 9.317165 5.747818 5.347525 4.112916 3.411796 4.373156 3.758884 2.104407 4.179720 3.607699 2.630902 1.086636 2.644533 3.613493 2.360657 2.996865 1.777144 0.000000 8.572238 7.676881 8.035236 6.406998 6.629238 5.955500 7.989085 8.685147 4.394945 4.390715 3.455574 2.683269 4.143402 3.085283 2.106272 3.611501 2.365617 2.631709 1.086517 3.374346 3.632366 2.945661 2.395592 1.782604 1.781248 0.000000 8.257319 7.205703 7.288127 6.203451 6.809673 6.497977 8.030811 8.874252 5.901188 4.286753 3.223784 2.645204 2.746551 3.805096 2.107935 2.440762 3.637938 2.695139 3.374766 1.086339 2.444614 3.077355 3.665436 3.642948 3.652635 4.190790 0.000000 7.559691 6.695691 7.039263 5.531850 5.804920 5.284363 7.065726 7.778415 5.312008 4.072231 2.744780 2.770957 2.219189 2.818291 2.114685 3.199986 3.713493 3.371232 2.627802 1.084977 3.656028 3.617593 4.193297 2.403855 2.930383 3.633324 1.781802 0.000000 9.266642 8.332651 8.584651 7.177296 7.514648 6.963933 8.803138 9.526082 6.537037 5.348528 4.062639 3.409983 3.756501 4.200297 2.103782 3.649500 4.178926 2.593770 2.690029 1.086533 2.894217 2.357793 3.602041 3.070176 2.437173 3.661102 1.781482 1.776800 0.000000 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AuxInfo=1/0/N:2;5;7;11;12;18;19;20;30;31;39;40;48;1;4;15;38;10;35;43;49;50;3;6;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;32;33;34;36;37;41;42;44;45;46;47/rA:50nN0C0H0N0C0H0C0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0C0H0H0H0O0H0H0N0C0C0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3965,-2.4848,-.1081;3.3853,-2.1206,.6623;3.4221,-2.0283,1.7371;2.2647,-1.866,-.0398;2.5733,-2.0692,-1.3541;1.8478,-1.9195,-2.1371;3.8866,-2.4525,-1.3811;4.4901,-2.7086,-2.2385;.3352,.6287,-.5997;-.0218,-.8138,.7597;-1.0521,-1.4061,.0769;-2.3602,-.8473,.6196;-1.0639,-2.5093,.1834;-1.0098,-1.2272,-1.0186;-3.6482,-1.3044,-.0464;-2.4643,-1.1081,1.6732;-2.3634,.2394,.5367;-4.789,-.6827,.6864;-3.7013,-.8573,-1.4683;-3.7795,-2.7877,.016;-4.7677,-1.0199,1.7186;-5.7179,-.986,.2113;-4.6804,.3978,.6422;-2.9028,-1.3322,-2.0282;-4.6637,-1.1461,-1.8822;-3.5927,.2235,-1.496;-3.6861,-3.1032,1.0514;-3.0006,-3.2424,-.5871;-4.7558,-3.0637,-.3731;-.7596,1.9747,-1.6238;-1.4366,2.7246,-.4916;-1.4362,1.181,-1.9543;-.6319,2.6481,-2.4776;-1.3556,2.1418,.436;-2.8,2.9222,-.8509;-3.1977,3.5112,-.2011;-.9477,3.6879,-.3079;.5159,1.3645,-1.2906;1.491,2.2994,-.7544;2.8546,1.6574,-.6991;1.5281,3.1798,-1.404;1.2412,2.6742,.2519;3.7451,2.5618,-.058;2.7975,.7119,-.1477;3.1973,1.4191,-1.7136;4.6052,2.134,.0038;1.3384,-1.4773,.3251;.7853,.9924,2.6015;1.8744,.6523,2.3967;-.2794,1.3746,2.8586; 0.2990771 0.1685798 0.1392348 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= 947 947 947 947 947 MxSgAt= 50 MxSgA2= 50. 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. One-electron integral symmetry used in STVInt 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= 943 943 943 943 943 MxSgAt= 50 MxSgA2= 50. 1 -9.36275127e+00 1.60432241e-01 -7.32656144e-01 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 7 6 1 7 6 1 6 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 6 6 1 1 1 8 1 1 7 6 6 1 1 8 1 1 1 1 6 8 8 0.000020421 -0.000008897 -0.000007118 0.000026259 0.000017842 -0.000046187 0.000001684 0.000005729 0.000013749 -0.024038301 0.009854308 0.007974612 0.000025736 0.000024098 0.000054928 -0.000021356 0.000008539 -0.000003824 0.000046284 -0.000003645 -0.000016497 0.000011814 0.000009025 -0.000007624 0.000041183 -0.000023367 0.000076736 0.005963052 -0.003165644 -0.001893416 0.000121367 0.000058101 0.000042676 -0.000024601 0.000022672 -0.000000293 -0.000026814 -0.000012729 -0.000006843 0.000023476 -0.000015226 -0.000012625 0.000021926 0.000006382 -0.000003893 0.000007545 -0.000001159 0.000000950 -0.000026656 -0.000009725 -0.000004211 0.000009003 -0.000002147 0.000000208 0.000007278 -0.000015706 0.000016835 0.000016383 -0.000019348 -0.000007260 0.000000853 -0.000008385 0.000003010 -0.000001318 -0.000008433 0.000000910 -0.000006986 -0.000011089 0.000006376 0.000000079 0.000000717 -0.000002914 -0.000000042 -0.000005690 0.000004776 -0.000000682 -0.000000506 0.000011884 0.000008149 -0.000005298 -0.000004931 0.000004283 -0.000003244 0.000005295 0.000003240 -0.000003425 0.000001552 -0.000025275 0.000029410 -0.000004399 -0.000004769 0.000017821 -0.000018697 -0.000009688 0.000003274 -0.000003597 -0.000005442 0.000002313 0.000006146 -0.000007525 -0.000000066 -0.000000225 0.000005318 -0.000018663 0.000005968 -0.000005194 -0.000000365 0.000006618 -0.000011902 -0.000001484 0.000004677 0.000004771 -0.000025349 -0.000025004 0.000020344 0.000014390 -0.000004172 -0.000003873 -0.000006136 -0.000012473 -0.000002792 0.000007128 0.000001887 -0.000004853 0.000001966 0.000004470 -0.000007098 0.000021255 0.000005914 0.000008167 0.000005428 -0.000017049 0.000002903 0.000005444 0.000003901 -0.000005598 0.000005078 -0.000007120 0.017835654 -0.006767941 -0.006126358 0.000053151 -0.000051300 0.000029467 -0.000021166 0.000038617 -0.000022700 -0.000028393 0.000035425 -0.000024114 0.024038301 0.002815692 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1107.63803183283 -1107.63814256019 -0.000110727354 -1107.63814201846 0.000000541731 -1107.63814340679 -0.000001388336 -1107.63814362138 -0.000000214583 -1107.63814363094 -0.000000009564 -1107.63814363178 -0.000000000838 -1107.63814363208 -0.000000000306 -1107.63814363207 0.000000000011 -1107.63814363 9 1.103148665291e+03 -6.620941189452e+03 2.394881570103e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762070170 LenY= 14761147610 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. (Enter /apps/gaussian/g16c02/g16/l716.exe) PT1283951.900S 2025-04-14T06:57:16.000 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 N C H N C H C H H O C C H H N H H C C C H H H H H H H H H C C H H H O H H N C C H H O H H H H C O O -0.725379 0.343728 0.120678 -0.475227 -0.073008 0.125309 0.057560 0.099276 0.099169 -0.846367 0.118457 -0.086450 0.041209 0.041132 0.169519 0.106898 0.094538 -0.130453 -0.216823 -0.175109 0.123413 0.119484 0.121456 0.140878 0.132263 0.125364 0.129477 0.132154 0.122040 0.074977 0.148438 0.065956 0.045666 0.029005 -0.633133 0.370429 0.065623 -0.471322 0.134937 0.146952 0.042885 0.026062 -0.640325 0.034524 0.034816 0.369855 0.342169 0.860535 -0.445114 -0.438124 -0.00000 -19.02556 -19.02527 -18.96462 -18.95955 -18.87318 -14.30015 -14.18981 -14.14494 -14.14430 -10.20884 -10.09034 -10.08994 -10.08895 -10.08449 -10.08191 -10.07921 -10.07795 -10.07265 -10.05887 -10.05776 -10.05412 -10.04465 -1.11064 -1.07204 -0.99213 -0.98847 -0.97852 -0.95790 -0.90111 -0.86088 -0.81495 -0.71076 -0.70908 -0.70512 -0.70379 -0.68642 -0.65775 -0.60640 -0.57259 -0.55306 -0.54587 -0.54287 -0.53503 -0.51717 -0.50235 -0.48325 -0.48271 -0.47827 -0.47402 -0.46821 -0.46796 -0.46338 -0.46029 -0.43946 -0.42554 -0.41743 -0.39840 -0.39788 -0.39026 -0.38565 -0.38398 -0.38075 -0.37878 -0.37656 -0.36408 -0.36233 -0.36193 -0.35944 -0.35443 -0.34459 -0.34256 -0.32786 -0.32649 -0.32543 -0.32167 -0.31940 -0.31181 -0.30207 -0.29442 -0.24847 -0.24024 -0.23881 -0.23331 -0.19921 -0.19305 -0.18370 -0.17320 0.01429 0.02454 0.02724 0.03147 0.03592 0.04151 0.04541 0.05425 0.05893 0.06623 0.07266 0.07555 0.07974 0.08263 0.08886 0.09031 0.09627 0.10112 0.10334 0.11102 0.11517 0.12042 0.12099 0.12282 0.12811 0.13382 0.13877 0.14023 0.14244 0.14499 0.14836 0.15207 0.15377 0.15986 0.16638 0.16940 0.17519 0.17730 0.18937 0.19323 0.20172 0.20281 0.20339 0.21059 0.21819 0.22075 0.22646 0.23318 0.23604 0.24336 0.24808 0.24975 0.25757 0.25924 0.26295 0.26719 0.26914 0.27443 0.27591 0.28225 0.28419 0.28977 0.29675 0.30209 0.30704 0.31233 0.31706 0.31916 0.32601 0.33057 0.33424 0.33996 0.34571 0.35095 0.35239 0.35727 0.36175 0.36364 0.36873 0.37093 0.37268 0.37618 0.38028 0.38573 0.39173 0.39466 0.40150 0.40443 0.40589 0.41011 0.41353 0.41659 0.42167 0.42333 0.42515 0.42763 0.43140 0.43473 0.43867 0.44184 0.44356 0.44711 0.44787 0.45304 0.45470 0.46027 0.46537 0.46966 0.47162 0.47702 0.47883 0.48748 0.49094 0.49721 0.49899 0.50007 0.50303 0.51369 0.52124 0.52796 0.53197 0.53452 0.53761 0.54316 0.55107 0.55338 0.56593 0.56884 0.57122 0.58271 0.58756 0.59373 0.59979 0.60242 0.60775 0.61245 0.62147 0.62916 0.64232 0.64556 0.64594 0.64741 0.65841 0.66098 0.66761 0.66882 0.67508 0.68941 0.69131 0.69954 0.70514 0.70998 0.71544 0.72468 0.72508 0.73592 0.74494 0.74917 0.74991 0.75842 0.76977 0.77290 0.78688 0.80121 0.80588 0.80758 0.81471 0.82879 0.83094 0.84042 0.84111 0.85271 0.85602 0.86782 0.87227 0.87783 0.88682 0.89691 0.89982 0.90634 0.91471 0.92154 0.93395 0.93960 0.94439 0.95492 0.96483 0.96958 0.97267 0.97523 0.98618 0.99435 0.99586 1.00094 1.01100 1.01618 1.02209 1.02762 1.02907 1.03882 1.04885 1.05769 1.06581 1.07366 1.07968 1.08726 1.09367 1.09760 1.10282 1.12269 1.13094 1.14380 1.14819 1.16043 1.17174 1.17987 1.18508 1.19209 1.19644 1.20318 1.22554 1.23818 1.24210 1.25990 1.26194 1.27148 1.27780 1.29738 1.30851 1.31529 1.32165 1.33242 1.34852 1.35960 1.37442 1.37766 1.39127 1.39574 1.40282 1.40834 1.41227 1.41865 1.42607 1.42826 1.43559 1.43878 1.46458 1.46774 1.47893 1.48594 1.48629 1.49345 1.50276 1.50821 1.51276 1.51869 1.52248 1.52433 1.52939 1.53624 1.54346 1.54569 1.55406 1.56053 1.56849 1.57283 1.58036 1.58356 1.58771 1.59116 1.59567 1.60201 1.60376 1.60664 1.61194 1.61635 1.62350 1.62504 1.63658 1.64188 1.65196 1.65409 1.65919 1.66610 1.66993 1.67802 1.68301 1.68759 1.69367 1.70939 1.72391 1.73249 1.73686 1.74856 1.75173 1.76129 1.76835 1.77852 1.78098 1.79752 1.80570 1.81262 1.82487 1.82968 1.84010 1.84585 1.84836 1.85255 1.85919 1.87633 1.88348 1.88552 1.89972 1.90051 1.91747 1.92343 1.92473 1.93422 1.93827 1.94453 1.94922 1.95921 1.96425 1.97744 1.98970 1.99322 2.00224 2.00991 2.01900 2.02271 2.03278 2.04284 2.06247 2.07298 2.08170 2.09294 2.10173 2.11756 2.12064 2.12243 2.12724 2.14500 2.15100 2.15666 2.16898 2.18243 2.18570 2.19419 2.20402 2.22496 2.22595 2.23171 2.23797 2.24474 2.25624 2.26474 2.26963 2.27694 2.27757 2.28091 2.28305 2.30084 2.30704 2.31012 2.31615 2.32260 2.33588 2.34533 2.35577 2.36528 2.37356 2.38179 2.38480 2.39215 2.39948 2.41031 2.42203 2.42347 2.43024 2.43778 2.44051 2.44698 2.45151 2.45729 2.45972 2.47171 2.47472 2.48810 2.49690 2.50363 2.51823 2.52591 2.53142 2.53982 2.54965 2.55700 2.56400 2.56803 2.57011 2.59079 2.59613 2.60262 2.61206 2.61925 2.62007 2.62707 2.63160 2.64550 2.64873 2.65070 2.66207 2.66794 2.67145 2.67225 2.67928 2.68372 2.69110 2.69714 2.70262 2.70789 2.71793 2.72547 2.73515 2.74690 2.75009 2.75165 2.77064 2.77469 2.78733 2.79062 2.79347 2.80354 2.80842 2.82162 2.82515 2.83003 2.83454 2.84427 2.85030 2.85411 2.85817 2.86615 2.87032 2.88933 2.89215 2.90119 2.90290 2.90910 2.91196 2.91865 2.92482 2.93449 2.93584 2.93955 2.95704 2.96444 2.96586 2.97268 2.97869 2.98461 2.99634 2.99961 3.00174 3.00573 3.01067 3.02051 3.03023 3.03384 3.04095 3.05101 3.06773 3.07710 3.08464 3.09841 3.10453 3.10987 3.11773 3.12367 3.12706 3.14305 3.14796 3.14907 3.15846 3.16422 3.16794 3.17612 3.18971 3.20346 3.20654 3.21900 3.22064 3.23117 3.24044 3.24480 3.26131 3.26609 3.27578 3.30079 3.30843 3.31258 3.31764 3.32475 3.32982 3.33777 3.34821 3.35516 3.35886 3.37166 3.37289 3.38146 3.38978 3.39409 3.39562 3.40043 3.41323 3.41495 3.41875 3.42843 3.43589 3.44033 3.44491 3.44780 3.45020 3.45706 3.46370 3.47456 3.47783 3.48133 3.49217 3.50034 3.50480 3.50845 3.51753 3.53543 3.53708 3.55267 3.55762 3.56186 3.56672 3.57455 3.58145 3.58812 3.59266 3.59747 3.61086 3.61694 3.62016 3.62998 3.64145 3.66659 3.66866 3.67939 3.68710 3.69621 3.70155 3.71148 3.71940 3.72262 3.72878 3.73343 3.75251 3.77098 3.79133 3.80965 3.83345 3.85225 3.85619 3.86526 3.86764 3.88263 3.89419 3.90173 3.90382 3.92367 3.93597 3.94685 3.94769 3.96694 3.97200 3.99769 4.00008 4.01322 4.02085 4.02697 4.05208 4.08962 4.09872 4.10451 4.11667 4.12217 4.14938 4.16742 4.17076 4.18320 4.18818 4.19512 4.20694 4.21330 4.23895 4.24587 4.26963 4.28356 4.30239 4.30573 4.33103 4.34991 4.35815 4.36258 4.37316 4.38269 4.40931 4.41485 4.42773 4.43169 4.44462 4.48123 4.50177 4.52505 4.53169 4.57785 4.60411 4.61442 4.62658 4.65560 4.70995 4.72854 4.75010 4.76530 4.77676 4.79810 4.84230 4.87005 4.88486 4.90547 4.91707 4.93885 4.96043 4.97820 4.98407 5.00649 5.01699 5.04833 5.07918 5.19427 5.20703 5.21289 5.22010 5.22378 5.22852 5.25495 5.26472 5.28977 5.29094 5.29737 5.31531 5.32540 5.33529 5.33954 5.34209 5.34530 5.34836 5.36561 5.37526 5.38342 5.39926 5.40230 5.41045 5.42476 5.42803 5.42828 5.43577 5.45319 5.45674 5.49311 5.51346 5.52411 5.52722 5.53156 5.56702 5.58484 5.60254 5.60585 5.61250 5.64514 5.68680 5.69995 5.73468 5.76955 5.78299 5.79850 5.81149 5.85674 5.85870 5.86247 5.88653 5.90072 5.95523 5.96209 5.96672 6.01909 6.03844 6.05490 6.06558 6.07044 6.13414 6.14388 6.18681 6.21245 6.27199 6.28844 6.32898 6.40706 6.40870 6.43044 6.44460 6.47173 6.49364 6.58467 6.59314 6.63426 6.65060 6.65635 6.84537 6.84859 6.85106 6.87655 6.89236 6.97600 7.01484 7.03289 7.04286 7.12972 7.13705 7.22076 7.25334 7.26049 7.31479 7.32191 7.40752 7.56411 7.72775 22.50764 22.51374 22.53649 22.54917 22.55389 22.60699 22.65278 22.68623 22.70284 22.77037 22.94900 22.97634 24.14921 32.38896 32.64331 32.65784 32.73683 44.06190 44.09539 44.16798 44.27749 44.38598 1-A. 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 N C H N C H C H H O C C H H N H H C C C H H H H H H H H H C C H H H O H H N C C H H O H H H H C O O -0.725866 0.360278 0.128085 -0.428127 -0.062734 0.134298 0.058926 0.102784 0.086994 -0.873734 0.117433 -0.088426 0.040867 0.038837 0.161926 0.103892 0.108966 -0.132310 -0.210319 -0.171977 0.123389 0.118752 0.121371 0.137911 0.132642 0.120807 0.127915 0.131698 0.121333 0.079691 0.148753 0.068859 0.045046 0.030697 -0.635839 0.370380 0.061261 -0.475409 0.117075 0.174299 0.046426 0.025856 -0.644369 0.004673 0.040356 0.370229 0.308862 0.859629 -0.442069 -0.440019 -0.00000 -9.04051219e+00 -5.89987730e-01 -1.93599128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -22.9787 -1.4996 -0.4921 23.0328 -105.8914 -136.9126 -134.4242 34.7240 -2.8488 5.0521 19.8514 -11.1699 -8.6815 34.7240 -2.8488 5.0521 -446.6197 39.9579 20.4788 -156.2731 12.9660 9.6497 -8.4924 -16.3003 14.5175 -13.6988 -5831.2960 -3122.8543 -1386.4924 903.0764 -66.0588 160.1918 33.4229 40.1503 15.9099 -1716.3922 -1229.6645 -750.2011 72.6720 -42.5652 42.4352 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1107.6381436 4.357E-9 4.06E-4 18.1627879,-12.1025489,-6.060239,23.9498192,0.236508,4.3725511 C01 [X(C13H28N4O5)] -9.0485562 0.035995 -0.4886325 0.000003981 -0.000011740 -0.000002887 -0.000041501 -0.000074668 -0.000003101 0.000002119 0.000005294 0.000000286 0.000176710 0.000043114 -0.000064488 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AuxInfo=1/0/N:2;5;7;11;12;18;19;20;30;31;39;40;48;1;4;15;38;10;35;43;49;50;3;6;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;32;33;34;36;37;41;42;44;45;46;47/rA:50nN0C0H0N0C0H0C0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0C0H0H0H0O0H0H0N0C0C0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2407,-2.7746,-.1363;3.2311,-2.3848,.6237;3.2388,-2.3534,1.7027;2.1535,-2.0172,-.0952;2.4907,-2.1695,-1.4093;1.8027,-1.9288,-2.2034;3.776,-2.639,-1.4197;4.389,-2.8887,-2.2722;.4125,.6293,-.5699;-.0834,-.8571,.6954;-1.1277,-1.3404,-.0491;-2.413,-.7242,.4858;-1.216,-2.4444,-.0051;-1.0379,-1.1058,-1.1312;-3.7059,-1.0562,-.2418;-2.5686,-1.034,1.5197;-2.3417,.363,.4641;-4.8265,-.3991,.4913;-3.6829,-.5303,-1.6373;-3.9371,-2.5284,-.2666;-4.8614,-.7923,1.5032;-5.7575,-.6126,-.0268;-4.6453,.6724,.511;-2.8996,-1.0273,-2.1996;-4.6482,-.7304,-2.0945;-3.5022,.5405,-1.6012;-3.8986,-2.905,.7517;-3.1707,-3.0016,-.8715;-4.9162,-2.7161,-.6988;-.5568,2.0998,-1.5482;-1.2193,2.8316,-.3958;-1.2732,1.3728,-1.9422;-.357,2.8082,-2.3588;-1.2075,2.1954,.4995;-2.5542,3.1404,-.7829;-2.9331,3.719,-.1129;-.6741,3.7482,-.1443;.664,1.3874,-1.2129;1.6807,2.2236,-.597;2.9963,1.4886,-.5383;1.7971,3.1333,-1.1949;1.4235,2.5595,.421;3.9232,2.2945,.1781;2.8588,.5207,-.0428;3.3555,1.2827,-1.5543;4.7507,1.8066,.2407;1.2435,-1.5869,.2639;.7807,.788,2.6583;1.851,.3863,2.4664;-.2642,1.2271,2.9055; Gaussian 16 GINC-C0300 OSASU81 Checking optimization ES64L-G16RevC.02 144 C1[X(C13H28N4O5)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:2;5;7;11;12;18;19;20;30;31;39;40;48;1;4;15;38;10;35;43;49;50;3;6;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;32;33;34;36;37;41;42;44;45;46;47/rA:50nN0C0H0N0C0H0C0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0C0H0H0H0O0H0H0N0C0C0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2407,-2.7746,-.1363;3.2311,-2.3848,.6237;3.2388,-2.3534,1.7027;2.1535,-2.0172,-.0952;2.4907,-2.1695,-1.4093;1.8027,-1.9288,-2.2034;3.776,-2.639,-1.4197;4.389,-2.8887,-2.2722;.4125,.6293,-.5699;-.0834,-.8571,.6954;-1.1277,-1.3404,-.0491;-2.413,-.7242,.4858;-1.216,-2.4444,-.0051;-1.0379,-1.1058,-1.1312;-3.7059,-1.0562,-.2418;-2.5686,-1.034,1.5197;-2.3417,.363,.4641;-4.8265,-.3991,.4913;-3.6829,-.5303,-1.6373;-3.9371,-2.5284,-.2666;-4.8614,-.7923,1.5032;-5.7575,-.6126,-.0268;-4.6453,.6724,.511;-2.8996,-1.0273,-2.1996;-4.6482,-.7304,-2.0945;-3.5022,.5405,-1.6012;-3.8986,-2.905,.7517;-3.1707,-3.0016,-.8715;-4.9162,-2.7161,-.6988;-.5568,2.0998,-1.5482;-1.2193,2.8316,-.3958;-1.2732,1.3728,-1.9422;-.357,2.8082,-2.3588;-1.2075,2.1954,.4995;-2.5542,3.1404,-.7829;-2.9331,3.719,-.1129;-.6741,3.7482,-.1443;.664,1.3874,-1.2129;1.6807,2.2236,-.597;2.9963,1.4886,-.5383;1.7971,3.1333,-1.1949;1.4235,2.5595,.421;3.9232,2.2945,.1781;2.8588,.5207,-.0428;3.3555,1.2827,-1.5543;4.7507,1.8066,.2407;1.2435,-1.5869,.2639;.7807,.788,2.6583;1.851,.3863,2.4664;-.2642,1.2271,2.9055; Checking optimization 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 14 12 1 14 12 1 12 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 12 1 1 1 16 1 1 14 12 12 1 1 16 1 1 1 1 12 16 16 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 2 0 1 2 0 1 0 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 2 0 0 1 1 0 1 1 1 1 0 0 0 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 4 4 5 5 7 9 9 10 10 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 30 30 31 31 31 35 38 39 39 39 40 40 40 43 48 48 2 7 3 4 5 47 6 7 8 10 38 11 47 48 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 38 34 35 37 36 39 40 41 42 43 44 45 46 49 50 1.3224 1.3717 1.0794 1.3466 1.3652 1.0688 1.0779 1.3684 1.0793 2.0141 1.0253 1.3706 1.5746 2.7029 1.5224 1.1084 1.1108 1.5203 1.0904 1.0898 1.4917 1.4915 1.4905 1.0861 1.0866 1.0868 1.0848 1.0866 1.0866 1.0864 1.085 1.0866 1.5174 1.0941 1.0949 1.4527 1.0984 1.4238 1.0957 0.963 1.4534 1.5082 1.0948 1.1024 1.4219 1.0961 1.0971 0.9626 1.1591 1.1601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 1 1 3 2 2 5 4 4 6 1 1 5 10 9 9 9 11 11 47 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 31 31 31 32 32 33 30 30 30 34 34 35 31 9 9 30 38 38 38 40 40 41 39 39 39 43 43 44 40 10 10 1 2 2 2 4 4 4 5 5 5 7 7 7 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 30 30 30 30 30 31 31 31 31 31 31 35 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 43 48 48 7 3 4 4 5 47 47 6 7 7 5 8 8 38 11 47 48 47 48 48 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 32 33 38 33 38 38 34 35 37 35 37 37 36 30 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 49 50 104.4727 125.2815 112.6223 122.0961 106.6009 127.7355 125.3537 121.7708 106.1192 132.1084 110.1829 121.585 128.2318 179.8848 96.1159 87.8431 85.8915 109.2549 148.5076 102.2205 108.0392 112.972 113.146 108.7812 108.971 104.802 117.4765 109.7923 109.9675 105.6914 105.3079 108.1599 107.9024 110.9587 110.8263 108.4314 109.0744 109.5816 108.8159 108.8236 108.5375 110.2226 110.2075 110.1887 109.5497 108.3644 108.5997 109.813 110.4045 110.0696 108.7436 109.2963 108.4765 110.2675 110.1762 109.8434 107.9436 109.2652 115.3494 106.4272 107.9098 109.5588 109.5689 107.9061 111.1318 110.9384 106.9782 110.3385 108.0598 107.5273 109.3479 113.7977 110.2601 108.7281 113.7898 109.4799 108.429 106.017 108.181 109.7872 109.9389 110.7645 111.0694 107.1011 107.81 87.9441 95.5725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A88 A89 A90 A91 4 49 4 49 47 48 47 48 10 50 10 50 38 10 38 10 -1 -1 -2 -2 175.0598 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.5166 179.193 179.6869 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 7 7 2 2 1 1 3 3 2 2 47 47 2 2 2 5 5 5 4 4 6 6 38 38 38 10 10 9 9 9 47 47 47 48 48 48 9 9 11 11 47 47 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 32 32 32 33 33 33 38 38 38 31 31 32 32 33 33 30 34 37 9 9 9 30 30 30 38 38 38 41 41 41 42 42 42 39 44 45 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 2 2 7 7 4 4 4 4 5 5 5 5 10 10 10 10 10 10 7 7 7 7 10 10 10 38 38 11 11 11 11 11 11 11 11 11 48 48 48 48 48 48 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 31 31 31 31 31 31 31 31 31 38 38 38 38 38 38 35 35 35 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 43 43 43 3 4 5 8 5 47 5 47 6 7 6 7 9 11 48 9 11 48 1 8 1 8 11 47 48 30 39 12 13 14 12 13 14 12 13 14 49 50 49 50 49 50 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 34 35 37 34 35 37 34 35 37 9 39 9 39 9 39 36 36 36 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 46 46 -179.6811 0.3213 -0.0423 -179.8479 -0.4757 -174.2966 179.5266 5.7058 -179.1708 0.4165 -5.1617 174.4256 120.1711 -144.7879 35.3024 -49.3923 45.6487 -134.2609 -0.237 179.5522 179.29 -0.9207 103.0315 -147.8296 -45.4097 -54.2593 69.7535 -95.8851 143.7292 24.8486 174.2676 53.8819 -64.9987 -3.7664 -124.1521 116.9672 -85.501 94.8121 179.4952 -0.1917 1.3941 -178.2928 176.6124 -62.6485 56.2444 -60.4114 60.3278 179.2207 53.3074 174.0466 -67.0605 177.4183 -63.9268 58.0574 54.5622 173.2171 -64.7988 -59.8021 58.8527 -179.1631 -60.8522 179.0172 59.0916 178.8909 58.7603 -61.1653 59.6141 -60.5165 179.5579 64.0119 -176.1951 -56.6428 -177.6531 -57.8601 61.6923 -58.6956 61.0974 -179.3503 54.2346 -66.1887 174.0629 -64.4196 175.1571 55.4087 177.0207 56.5974 -63.151 77.9288 -42.964 -164.0601 -166.7259 72.3813 -48.7148 -42.8082 -163.7011 75.2029 65.6222 -55.6428 -55.1332 -176.3982 -170.6144 68.1205 -171.4815 68.4849 -49.8923 71.1854 -168.7825 -50.8871 -168.5696 -48.5375 69.3579 -174.7644 -53.7851 63.7924 65.6582 -173.3626 -55.7851 -49.5788 71.4004 -171.0221 177.9294 57.5588 -61.3284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00040 0.00017 0.00106 0.00126 0.00183 0.00193 0.00229 0.00282 0.00286 0.00307 0.00344 0.00392 0.00415 0.00428 0.00452 0.00574 0.00691 0.00844 0.00875 0.01190 0.01256 0.01652 0.01906 0.01970 0.02120 0.02602 0.02807 0.03262 0.03517 0.03688 0.04067 0.04174 0.04267 0.04328 0.04547 0.04553 0.04565 0.04582 0.04611 0.04623 0.04651 0.04669 0.04779 0.04844 0.04986 0.05072 0.05192 0.05220 0.05718 0.06176 0.06296 0.06342 0.06480 0.06944 0.07103 0.07265 0.07549 0.07947 0.08366 0.09346 0.09852 0.09957 0.10093 0.10348 0.10575 0.11597 0.11631 0.12041 0.12320 0.12470 0.12537 0.12560 0.13135 0.13567 0.13697 0.14077 0.14172 0.14597 0.14893 0.15075 0.15586 0.16706 0.17018 0.17094 0.17210 0.17666 0.18686 0.19148 0.19345 0.20129 0.22317 0.22514 0.23251 0.24328 0.24639 0.25069 0.25847 0.26275 0.27722 0.28581 0.28937 0.29803 0.30066 0.30389 0.30679 0.31125 0.31643 0.32061 0.32229 0.32313 0.32572 0.32950 0.33320 0.33488 0.34199 0.34245 0.34650 0.35129 0.35284 0.35352 0.35369 0.35413 0.35436 0.35468 0.35517 0.35641 0.35747 0.36038 0.36048 0.36740 0.37053 0.37236 0.38253 0.39602 0.40556 0.42088 0.42380 0.45180 0.47020 0.52068 0.52257 0.56377 0.96045 1.15337 D24 D25 D23 D26 D27 1 -0.41338 -0.40967 -0.39799 0.39218 0.38235 D29 D28 D30 A14 D38 Angle between quadratic step and forces= 76.48 degrees. 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 0.00072187 0.00011230 0.00010732 0.00010303 0.00009898 0.00009517 0.00009159 0.00008821 0.00008502 0.00008201 0.00007917 0.00007647 0.00007392 0.00007150 0.00006920 0.00006702 0.00006495 0.00006298 0.00006110 0.00005931 0.00005760 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0.00471640 0.00465335 0.00459235 0.00453329 0.00447608 0.00442061 0.00436681 0.00431461 0.00426391 0.00421466 0.00416680 0.00412024 0.00407495 0.00403087 0.00398794 0.00394611 0.00390534 0.00386559 0.00382682 0.00378898 0.00375204 0.00371597 0.00368073 0.00364629 0.00361263 0.00357970 0.00354750 0.00351598 0.00348514 0.00345493 0.00342535 0.00339637 0.00336798 0.00334014 0.00331285 0.00328608 0.00325983 0.00323407 0.00320878 0.00318397 0.00315960 0.00313567 0.00311216 0.00308906 0.00306636 0.00304406 0.00302213 0.00300056 0.00297935 0.00295849 0.00293797 0.00291778 0.00289790 0.00287834 0.00285909 0.00284012 0.00282145 0.00280306 0.00278494 0.00276709 0.00274950 0.00273217 0.00271509 0.00269824 0.00268164 0.00266527 0.00264912 0.00263320 0.00261749 0.00260199 0.00258670 0.00257162 0.00255673 0.00254203 0.00252753 0.00251321 0.00249907 0.00248511 0.00247133 0.00245771 0.00244427 0.00243098 0.00241786 0.00240490 0.00239209 0.00237943 0.00236692 0.00235456 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.49899 2.59213 2.03985 2.54467 2.57991 2.01965 2.03694 2.58585 2.03951 3.80601 1.93761 2.59002 2.97561 5.10782 2.87700 2.09460 2.09912 2.87298 2.06061 2.05937 2.81885 2.81844 2.81659 2.05242 2.05339 2.05381 2.04994 2.05345 2.05332 2.05294 2.05030 2.05339 2.86748 2.06753 2.06909 2.74528 2.07574 2.69052 2.07064 1.81977 2.74651 2.85002 2.06884 2.08330 2.68705 2.07124 2.07315 1.81912 2.19046 2.19233 1.82339 2.18658 1.96563 2.13098 1.86054 2.22940 2.18784 2.12530 1.85213 2.30573 1.92305 2.12206 2.23807 3.13958 1.67754 1.53315 1.49909 1.90686 2.59195 1.78408 1.88564 1.97173 1.97477 1.89859 1.90190 1.82914 2.05035 1.91624 1.91929 1.84466 1.83797 1.88775 1.88325 1.93659 1.93428 1.89249 1.90371 1.91256 1.89920 1.89933 1.89434 1.92375 1.92348 1.92316 1.91200 1.89132 1.89542 1.91660 1.92692 1.92108 1.89793 1.90758 1.89327 1.92453 1.92294 1.91713 1.88397 1.90704 2.01323 1.85751 1.88338 1.91216 1.91234 1.88332 1.93962 1.93624 1.86712 1.92577 1.88600 1.87670 1.90848 1.98615 1.92440 1.89766 1.98601 1.91079 1.89244 1.85035 1.88811 1.91615 1.91880 1.93321 1.93853 1.86927 1.88164 1.53491 1.66805 3.05537 3.20297 3.12751 3.13613 -3.13603 0.00561 -0.00074 -3.13894 -0.00830 -3.04205 3.13333 0.09958 -3.12712 0.00727 -0.09009 3.04430 2.09738 -2.52703 0.61614 -0.86206 0.79672 -2.34330 -0.00414 3.13378 3.12920 -0.01607 1.79824 -2.58011 -0.79255 -0.94700 1.21743 -1.67351 2.50855 0.43369 3.04154 0.94042 -1.13444 -0.06574 -2.16686 2.04146 -1.49227 1.65478 3.13278 -0.00335 0.02433 -3.11180 3.08247 -1.09342 0.98165 -1.05438 1.05292 3.12799 0.93039 3.03769 -1.17043 3.09653 -1.11573 1.01329 0.95229 3.02321 -1.13095 -1.04374 1.02717 -3.12699 -1.06207 3.12444 1.03134 3.12224 1.02556 -1.06754 1.04046 -1.05621 3.13388 1.11722 -3.07519 -0.98860 -3.10063 -1.00985 1.07673 -1.02443 1.06635 -3.13025 0.94657 -1.15521 3.03797 -1.12433 3.05707 0.96707 3.08959 0.98781 -1.10219 1.36011 -0.74986 -2.86339 -2.90992 1.26329 -0.85023 -0.74714 -2.85712 1.31254 1.14532 -0.97115 -0.96226 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-0.85475 -0.75118 -2.86094 1.30847 1.14551 -0.97009 -0.96168 -3.07728 -2.97743 1.19015 -2.98710 1.20128 -0.86473 1.24253 -2.94540 -0.88790 -2.94320 -0.84795 1.20955 -3.04585 -0.93441 1.11772 1.15014 -3.02160 -0.96947 -0.86093 1.25051 -2.98054 3.11597 1.01528 -1.05964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000027 0.034559 0.006492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.275235e-06 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 960 A 850 A 850 1346 960 87 87 2015.2681168111 50 50 50 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.322407 0.000000 2.136107 1.079444 0.000000 2.220807 1.346584 2.126773 0.000000 2.247039 2.174306 3.205876 1.365228 0.000000 3.306384 3.200109 4.183268 2.139012 1.077904 0.000000 1.371694 2.130019 3.181086 2.184863 1.368375 2.238833 0.000000 2.144092 3.159215 4.172393 3.239808 2.205703 2.759495 1.079263 0.000000 5.141031 4.295884 4.695692 3.203222 3.585662 3.338402 4.766268 5.575549 0.000000 4.802806 3.650412 3.780311 2.640959 3.574711 3.620658 4.748074 5.739036 2.014051 0.000000 5.557439 4.532489 4.812658 3.350608 3.953594 3.684375 5.254679 6.146005 2.554031 1.370579 0.000000 6.990264 5.885018 6.006517 4.781466 5.452282 5.143488 6.752907 7.652383 3.306059 2.342783 1.522441 0.000000 5.468269 4.491752 4.771756 3.397604 3.973303 3.769716 5.192198 6.062382 3.523980 2.071925 1.108414 2.152442 0.000000 5.624825 4.789590 5.279889 3.476894 3.695960 3.145808 5.060402 5.825083 2.330039 2.075871 1.110804 2.156677 1.758288 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4.949146 3.993537 3.576190 3.399261 4.577535 3.014839 3.629269 2.707318 4.385514 3.921626 3.018925 1.159143 0.000000 6.749836 5.519953 5.151497 5.037327 6.143594 6.350778 7.069458 8.087046 3.590795 3.043156 4.008380 3.778825 4.780881 4.726024 5.192726 3.513213 3.320066 5.411742 5.950873 6.136420 5.213229 6.492939 5.023501 6.171692 6.931867 5.591606 5.909430 6.371355 7.083800 4.547820 3.792819 4.953746 5.497411 2.759723 4.744393 4.737420 3.978066 4.224716 4.128353 4.749658 4.969496 3.285778 5.110098 4.352505 5.744110 5.708474 4.143605 1.160129 2.318171 0.000000 C13H28N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 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0.2990771 0.1685798 0.1392348 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. One-electron integral symmetry used in STVInt 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= 943 943 943 943 943 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1107.63814363206 -1107.63814363 1 1.103148667449e+03 -6.620941187150e+03 2.394881565643e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762070170 LenY= 14761147610 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. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15202 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.64D-14 1.00D-09 XBig12= 2.12D+02 5.05D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.64D-14 1.00D-09 XBig12= 9.71D+01 3.26D+00. 150 vectors produced by pass 2 Test12= 6.64D-14 1.00D-09 XBig12= 1.35D+00 1.53D-01. 150 vectors produced by pass 3 Test12= 6.64D-14 1.00D-09 XBig12= 1.62D-02 1.01D-02. 150 vectors produced by pass 4 Test12= 6.64D-14 1.00D-09 XBig12= 7.06D-05 4.30D-04. 148 vectors produced by pass 5 Test12= 6.64D-14 1.00D-09 XBig12= 2.34D-07 3.21D-05. 61 vectors produced by pass 6 Test12= 6.64D-14 1.00D-09 XBig12= 5.36D-10 2.18D-06. 4 vectors produced by pass 7 Test12= 6.64D-14 1.00D-09 XBig12= 8.99D-13 6.89D-08. 3 vectors produced by pass 8 Test12= 6.64D-14 1.00D-09 XBig12= 3.66D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 966 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.812 -12.043 254.270 3.001 8.352 273.254 364.427 -20.848 282.504 2.256 10.526 319.011 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT72200.900S 2025-04-14T07:41:49.000 -19.02556 -19.02527 -18.96462 -18.95955 -18.87318 -14.30015 -14.18981 -14.14494 -14.14430 -10.20884 -10.09034 -10.08994 -10.08895 -10.08449 -10.08191 -10.07921 -10.07795 -10.07265 -10.05887 -10.05776 -10.05412 -10.04465 -1.11064 -1.07204 -0.99213 -0.98847 -0.97852 -0.95790 -0.90111 -0.86088 -0.81495 -0.71076 -0.70908 -0.70512 -0.70379 -0.68642 -0.65775 -0.60640 -0.57259 -0.55306 -0.54587 -0.54287 -0.53503 -0.51717 -0.50235 -0.48325 -0.48271 -0.47827 -0.47402 -0.46821 -0.46796 -0.46338 -0.46029 -0.43946 -0.42554 -0.41743 -0.39840 -0.39788 -0.39026 -0.38565 -0.38398 -0.38075 -0.37878 -0.37656 -0.36408 -0.36233 -0.36193 -0.35944 -0.35443 -0.34459 -0.34256 -0.32786 -0.32649 -0.32543 -0.32167 -0.31940 -0.31181 -0.30207 -0.29442 -0.24847 -0.24024 -0.23881 -0.23331 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22.54918 22.55389 22.60699 22.65278 22.68623 22.70284 22.77037 22.94900 22.97634 24.14921 32.38896 32.64331 32.65784 32.73683 44.06190 44.09539 44.16798 44.27749 44.38598 1-A. 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 N C H N C H C H H O C C H H N H H C C C H H H H H H H H H C C H H H O H H N C C H H O H H H H C O O -0.725866 0.360278 0.128085 -0.428127 -0.062733 0.134298 0.058927 0.102784 0.086994 -0.873734 0.117433 -0.088426 0.040867 0.038838 0.161926 0.103892 0.108966 -0.132309 -0.210319 -0.171977 0.123389 0.118752 0.121371 0.137911 0.132642 0.120807 0.127915 0.131698 0.121333 0.079691 0.148753 0.068858 0.045046 0.030697 -0.635839 0.370380 0.061261 -0.475409 0.117074 0.174299 0.046426 0.025856 -0.644369 0.004673 0.040356 0.370230 0.308862 0.859630 -0.442069 -0.440020 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 7 10 11 12 15 18 19 20 30 31 35 38 39 40 43 48 49 50 N C N C C O C C N C C C C C O N C C O C O O -0.725866 0.488362 -0.119266 0.071564 0.161710 -0.873734 0.197138 0.124432 0.161926 0.231203 0.181042 0.208970 0.193596 0.240711 -0.265459 -0.388414 0.189356 0.219327 -0.274139 0.859630 -0.442069 -0.440020 0.00000 -9.04050867e+00 -5.89989559e-01 -1.93601059e-01 3.17812172e+02 -1.20431024e+01 2.54269653e+02 3.00090979e+00 8.35197787e+00 2.73254049e+02 -12.8080 -2.0049 -0.0004 0.0003 0.0007 8.7009 14.8936 20.3221 32.8823 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9607 19.5393 31.3029 33.9300 42.7444 45.0808 46.3617 54.2200 58.0352 64.0679 69.0288 80.0387 85.7957 95.8175 100.7489 115.6301 119.4376 129.3747 135.1510 153.3698 154.7765 162.5077 171.9393 235.3948 238.3007 242.1892 252.4271 256.3124 290.3813 302.0790 305.1313 325.6343 360.4110 377.8205 391.1856 448.7815 453.2604 463.4554 539.0313 555.5580 637.0442 647.3760 674.1790 686.7628 763.1200 774.0073 791.2337 795.5310 825.8872 836.6190 856.6093 888.6667 899.6031 907.9280 916.4019 962.1979 975.1658 1004.4817 1024.4442 1040.3724 1048.7977 1056.3532 1066.2503 1077.1025 1083.9172 1089.7496 1097.9432 1103.9703 1115.5627 1123.7210 1154.6010 1165.8538 1169.2145 1183.2979 1192.9415 1223.5602 1225.0589 1227.1296 1238.4776 1246.1882 1252.9495 1280.5620 1285.0526 1285.8379 1303.4487 1317.0857 1337.0046 1348.1093 1355.6430 1358.6764 1365.8424 1376.0007 1380.9643 1418.6271 1433.6575 1437.3158 1451.9346 1454.4802 1462.5217 1464.8584 1466.8741 1468.4615 1470.5917 1474.4121 1485.3716 1488.1999 1489.4334 1496.3650 1505.4193 1512.8552 1515.8770 1520.1888 1526.5356 1563.9138 1600.9932 2413.8065 2538.9562 2855.6327 2883.1910 2949.5786 2992.9003 3003.1917 3025.3503 3046.1540 3046.4851 3065.6248 3076.9083 3081.7059 3083.9364 3085.2744 3088.6804 3148.3804 3195.8530 3196.8110 3200.2970 3200.8289 3209.2989 3210.4228 3230.7956 3236.9739 3260.7537 3295.3822 3803.8468 3810.6802 5.3656 6.8617 4.0866 5.0915 4.4281 5.7125 6.0989 5.1405 7.0801 6.4328 4.3214 3.4382 3.9054 3.5738 2.9329 4.8575 5.2626 2.4628 8.7857 3.3680 3.7341 3.6511 1.9362 1.6060 1.1975 1.1476 1.4321 3.8069 1.0712 1.1596 1.9097 4.9796 2.1644 2.6427 4.2230 2.2215 4.1597 2.8169 2.9887 3.8341 12.8077 3.5440 12.8265 3.8699 1.2263 3.3296 1.2416 1.2003 1.1055 1.3390 1.3637 3.2662 1.6802 4.2457 5.8907 2.5565 2.6665 1.7970 2.6947 3.0102 4.8960 2.6434 3.5553 1.2031 1.3044 1.5057 1.5647 1.5564 1.4384 1.7627 1.7551 3.3655 1.5348 6.1040 1.5927 1.5018 1.1933 1.3713 1.1495 1.2067 1.7670 1.9297 1.3040 2.0385 1.3301 1.1062 1.1297 1.2827 3.1341 1.3856 1.3140 1.3201 15.3182 1.2829 1.1460 1.1453 1.4676 1.1011 1.0413 1.5347 1.0362 1.0405 1.0918 1.1643 1.0706 1.0989 2.6429 1.0727 1.0870 1.1848 2.4693 1.0821 1.0823 1.1598 1.6180 12.8661 1.1381 1.0625 1.0907 1.0690 1.0599 1.0584 1.0607 1.0973 1.0974 1.1008 1.0553 1.0351 1.0677 1.0649 1.0341 1.1076 1.1081 1.1078 1.1081 1.1078 1.1080 1.1076 1.0906 1.0960 1.1053 1.0780 1.0666 1.0667 0.0003 0.0015 0.0024 0.0035 0.0048 0.0068 0.0077 0.0089 0.0140 0.0156 0.0121 0.0130 0.0169 0.0193 0.0175 0.0383 0.0442 0.0243 0.0946 0.0467 0.0527 0.0568 0.0337 0.0524 0.0401 0.0397 0.0538 0.1474 0.0532 0.0623 0.1048 0.3111 0.1656 0.2223 0.3807 0.2636 0.5035 0.3565 0.5116 0.6972 3.0624 0.8751 3.4349 1.0754 0.4208 1.1753 0.4580 0.4476 0.4443 0.5522 0.5896 1.5198 0.8011 2.0621 2.9147 1.3945 1.4940 1.0683 1.6663 1.9197 3.1730 1.7380 2.3815 0.8223 0.9029 1.0535 1.1114 1.1176 1.0547 1.3115 1.3785 2.6952 1.2362 5.0356 1.3354 1.3246 1.0551 1.2167 1.0388 1.1041 1.6344 1.8644 1.2687 1.9858 1.3314 1.1306 1.1899 1.3735 3.3935 1.5071 1.4443 1.4726 17.2116 1.5212 1.3878 1.3940 1.8228 1.3724 1.3122 1.9402 1.3137 1.3220 1.3912 1.4913 1.3916 1.4339 3.4544 1.4152 1.4514 1.5976 3.3431 1.4734 1.4860 1.6714 2.4435 44.1674 4.3226 5.1050 5.3421 5.4794 5.5936 5.6245 5.7200 5.9992 6.0007 6.0951 5.8864 5.7919 5.9826 5.9726 5.8124 6.4686 6.6679 6.6702 6.6869 6.6869 6.7237 6.7257 6.7071 6.7661 6.9239 6.8971 9.0931 9.1263 2.5859 1.0920 1.8543 2.8150 6.7191 3.9544 1.8088 1.3657 1.6197 2.1433 3.4473 0.3369 2.1249 0.4066 2.7880 4.5328 4.8748 28.4902 11.3534 11.1745 12.1786 31.0829 27.8877 43.4036 30.5807 118.5566 171.3002 32.4979 1.7181 2.8588 5.0363 10.0351 0.0936 0.9364 100.3091 0.1439 16.4540 17.5908 29.3183 13.6006 107.0959 8.6910 41.3776 32.1540 70.3256 18.9928 2.6923 3.7381 9.9929 60.1547 0.2810 144.4777 174.7406 58.9293 33.3619 27.0383 29.1060 5.1873 67.0148 43.9575 148.8834 51.1586 150.8705 0.4676 2.9838 70.7111 25.0109 102.8250 37.5425 217.7853 63.5462 77.0863 5.2853 10.7672 4.2095 7.5862 12.1533 5.5388 7.6657 92.6658 0.5162 4.1914 14.5000 24.6983 0.1891 0.6276 7.3716 4.4788 11.9266 28.5813 10.0814 3.9973 2.3709 28.5679 0.4234 1.4950 2.7267 2.7293 0.3449 5.0318 0.2016 1.7764 1.7912 1.7872 36.2515 36.6706 44.4324 68.1753 0.0449 1.2232 21.0319 8.2316 9.8765 21.1585 25.0523 1082.2106 4145.9094 267.5000 229.5688 137.6142 69.9865 97.2032 116.2298 44.9249 8.1792 131.9694 15.7000 22.7032 42.8821 71.0423 3.7185 17.2471 0.5410 7.2015 1.5391 7.8259 0.1875 4.8676 11.0446 3.3497 5.0401 423.1547 69.2018 72.3243 -0.01 -0.07 0.13 -0.02 -0.04 0.09 -0.06 -0.03 0.09 0.01 -0.00 0.05 0.05 -0.02 0.06 0.09 0.00 0.03 0.04 -0.06 0.11 0.06 -0.08 0.13 -0.04 0.04 0.04 -0.01 0.02 -0.02 0.01 -0.03 -0.00 -0.00 0.04 -0.10 -0.01 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