Gaussian 09 21-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 31 31 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) scrf=(solvent=dichloromethane,pcm) nosymmempiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 168.14979999999997 1 1 AuxInfo=1/0/N:18,14,25,21,6,4,23,1,8,13,30,2,3,11/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3/rA:31nC3C3C3C3HC3HCHHCHC3CHHHC3HHC3HC3HCHHHHCH/rB:s1;s2;s2;s4;;s6;s3;s8;s8;s8;s11;s11;s13;s14;s14;s14;s13;s18;s18;s4s6;s21;s3s6;s23;;s25;s25;s25;s1;s1s11s25;s30;/rC:1.359,-.2407,.844;.8384,.9329,.3217;-.105,.8707,-.7655;1.2033,2.1949,.8949;1.9135,2.2125,1.716;-.2831,3.282,-.6457;-.7286,4.1978,-1.0229;-.4281,-.4525,-1.3976;.2609,-.5805,-2.2451;-1.4338,-.427,-1.8291;-.2813,-1.6742,-.4559;-.2166,-2.56,-1.0944;-1.4764,-1.8704,.4626;-1.8144,-.7893,1.4577;-2.0257,.167,.9612;-.9802,-.5978,2.1475;-2.6876,-1.0611,2.0569;-2.2001,-2.9947,.3778;-3.0591,-3.1673,1.0213;-1.9625,-3.7787,-.337;.6449,3.3567,.4138;.9061,4.3184,.8409;-.6514,2.0618,-1.2254;-1.3696,2.0478,-2.0389;2.2835,-2.0285,-.5256;3.2111,-1.9772,.051;2.1254,-3.0636,-.8409;2.3882,-1.3979,-1.4126;2.0785,-.1664,1.6585;1.0524,-1.5918,.3381;1.0185,-2.2783,1.1941; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30960.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p b3lyp 6-311+G(d,p) scrf=(solvent=dichloromethane,pcm) nosymm empiri 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 single point 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 12 12 12 12 1 12 1 12 1 1 12 1 12 12 1 1 1 12 1 1 12 1 12 1 12 1 1 1 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 0 0 0 0 1 0 1 0 1 1 0 1 0 0 1 1 1 0 1 1 0 1 0 1 0 1 1 1 1 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.27D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 5.57D-07 NBFU= 409 Grimme-D3 -0.0308133032 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:18,14,25,21,6,4,23,1,8,13,30,2,3,11/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3/rA:31nC3C3C3C3HC3HCHHCHC3CHHHC3HHC3HC3HCHHHHCH/rB:s1;s2;s2;s4;;s6;s3;s8;s8;s8;s11;s11;s13;s14;s14;s14;s13;s18;s18;s4s6;s21;s3s6;s23;;s25;s25;s25;s1;s1s11s25;s30;/rC:1.3589,-.2407,.844;.8384,.9329,.3217;-.105,.8707,-.7655;1.2033,2.1949,.8949;1.9134,2.2125,1.716;-.2831,3.282,-.6457;-.7286,4.1978,-1.0229;-.4281,-.4525,-1.3976;.2609,-.5805,-2.2451;-1.4338,-.427,-1.8291;-.2813,-1.6742,-.4559;-.2166,-2.56,-1.0944;-1.4764,-1.8704,.4626;-1.8144,-.7893,1.4577;-2.0257,.167,.9612;-.9802,-.5978,2.1475;-2.6876,-1.0611,2.0569;-2.2001,-2.9947,.3778;-3.0591,-3.1673,1.0213;-1.9625,-3.7787,-.337;.6448,3.3567,.4138;.9061,4.3184,.8409;-.6514,2.0618,-1.2254;-1.3696,2.0477,-2.0389;2.2835,-2.0285,-.5256;3.2111,-1.9772,.051;2.1254,-3.0636,-.8409;2.3882,-1.3979,-1.4126;2.0785,-.1664,1.6585;1.0524,-1.5918,.3381;1.0185,-2.2783,1.1941; 0.000000 1.386021 0.000000 2.443069 1.440796 0.000000 2.441171 1.433341 2.494437 0.000000 2.661963 2.176445 3.468723 1.085695 0.000000 4.162311 2.777034 2.420842 2.400938 3.397952 0.000000 5.248250 3.863112 3.394892 3.379652 4.292289 1.086097 0.000000 2.874520 2.545464 1.501580 3.863414 4.720070 3.812179 4.675085 0.000000 3.295996 3.035209 2.104531 4.295452 5.120702 4.215751 5.030425 1.099765 0.000000 3.870364 3.411552 2.140377 4.609733 5.544271 4.059738 4.747291 1.094696 1.751773 0.000000 2.536704 2.941981 2.569648 4.358759 4.963865 4.959773 5.916252 1.549423 2.165989 2.183884 0.000000 3.408579 3.913875 3.448157 5.346263 5.933911 5.859511 6.777539 2.139613 2.338901 2.563356 1.093855 0.000000 3.292468 3.638202 3.301857 4.888189 5.452669 5.403614 6.291996 2.563107 3.466118 2.708717 1.519996 2.118265 0.000000 3.278405 3.360641 3.258836 4.281230 4.793165 4.831594 5.674829 3.191821 4.249874 3.328543 2.606774 3.493090 1.507710 0.000000 3.411164 3.032977 2.676913 3.813612 4.502327 3.914357 4.676233 2.915469 4.008488 2.913624 2.905334 3.864555 2.168212 1.097970 0.000000 2.701531 2.997317 3.377567 3.759794 4.056739 4.831241 5.754428 3.590757 4.564643 4.006092 2.902538 3.865649 2.168992 1.099340 1.756550 0.000000 4.303329 4.406760 4.285712 5.204886 5.657035 5.652250 6.401506 4.172409 5.237571 4.132225 3.532732 4.275906 2.159556 1.093318 1.773911 1.771461 0.000000 4.524267 4.966110 4.542920 6.227638 6.769587 6.642269 7.473991 3.571418 4.331903 3.471451 2.474049 2.508215 1.339845 2.485733 3.219799 3.219521 2.606886 0.000000 5.302390 5.700144 5.312678 6.851105 7.358729 7.216542 7.990966 4.488104 5.327629 4.274992 3.482464 3.595129 2.121102 2.719317 3.491272 3.491787 2.376290 1.087004 0.000000 4.994413 5.520719 5.025001 6.872009 7.425103 7.264225 8.100508 3.813491 4.337417 3.706691 2.696228 2.259938 2.125438 3.489928 4.154252 4.154036 3.693523 1.087253 1.849664 0.000000 3.692795 2.433315 2.851946 1.375892 2.148074 1.410421 2.158279 4.352334 4.766458 4.865057 5.188858 6.166372 5.641345 4.932254 4.195977 4.613560 5.772522 6.959632 7.526720 7.633921 0.000000 4.581566 3.425753 3.935667 2.144838 2.493091 2.167536 2.482044 5.436198 5.825678 5.926489 6.245189 7.233079 6.642306 5.819800 5.083739 5.425367 6.582717 7.958956 8.472969 8.670610 1.084153 0.000000 3.691257 2.426431 1.388856 2.820152 3.905456 1.400160 2.146982 2.530091 2.975538 2.677901 3.832317 4.644027 4.358004 4.084155 3.203204 4.307945 4.967116 5.526094 6.179693 6.051450 2.458473 3.433259 0.000000 4.581863 3.419239 2.146299 3.905018 4.990495 2.155220 2.462929 2.747579 3.099818 2.484499 4.188450 4.842792 4.649814 4.524674 3.601175 4.967599 5.308257 5.653051 6.278220 6.098814 3.433320 4.316017 1.085334 0.000000 2.434509 3.402371 3.763973 4.585018 4.811202 5.899395 6.934506 3.255260 3.023926 4.252307 2.590118 2.618451 3.890830 4.718314 5.059684 4.454705 5.684832 4.674727 5.677424 4.596464 5.706894 6.636851 5.082694 5.679023 0.000000 2.659876 3.764558 4.446768 4.706462 4.691465 6.352495 7.403136 4.203222 3.990831 5.245326 3.542036 3.660693 4.706794 5.352253 5.731583 4.885235 6.297473 5.515820 6.455501 5.492047 5.930328 6.750719 5.732540 6.446068 1.093455 0.000000 3.375644 4.356607 4.523132 5.613895 5.866827 6.790084 7.804297 3.694311 3.407923 4.538270 2.805528 2.408871 4.011963 5.096901 5.560226 4.965426 5.964244 4.494480 5.509735 4.180449 6.707259 7.668715 5.841933 6.306860 1.093550 1.776110 0.000000 2.736932 3.292796 3.432371 4.431430 4.800892 5.442908 6.417070 2.970766 2.426198 3.965308 2.849195 2.869899 4.321438 5.125554 5.250404 4.965974 6.157496 5.177687 6.223142 5.074807 5.383501 6.320702 4.609090 5.136747 1.093317 1.776248 1.780582 0.000000 1.089314 2.129074 3.423205 2.631507 2.385284 4.772560 5.840898 3.962820 4.325832 4.956538 3.508900 4.309822 4.119530 3.947525 4.176325 3.127387 4.865634 5.286392 5.983792 5.775826 4.002103 4.707053 4.553408 5.519287 2.877473 2.673226 3.826612 3.323301 0.000000 1.474852 2.533759 2.936147 3.830404 4.136688 5.148274 6.208376 2.549959 2.884831 3.497813 1.554340 2.144704 2.547114 3.180572 3.599466 2.897091 4.150079 3.542426 4.455681 3.785242 4.965840 5.933319 4.323890 4.976208 1.566059 2.211636 2.169750 2.210699 2.197230 0.000000 2.095253 3.332412 3.875282 4.487014 4.608704 5.999601 7.064524 3.484625 3.909546 4.310525 2.185599 2.615707 2.631694 3.211236 3.911610 2.779852 3.995111 3.396933 4.176924 3.671772 5.701030 6.607079 5.242009 5.905079 2.149471 2.491013 2.446072 3.073471 2.408153 1.097775 0.000000 1.1305467 0.5397880 0.4632582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 423 424 424 424 424 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -543.348716906365 -543.466210661020 -0.117493754655 -543.667183133717 -0.200972472697 -543.674424477700 -0.007241343984 -543.678493680980 -0.004069203280 -543.678871412563 -0.000377731583 -543.678901497488 -0.000030084925 -543.678902747141 -0.000001249653 -543.678903150197 -0.000000403056 -543.678903176476 -0.000000026279 -543.678903179522 -0.000000003047 -543.678903179751 -0.000000000229 -543.678903179905 -0.000000000154 -543.678903179828 0.000000000077 -543.678903179838 -0.000000000011 -543.678903179853 -0.000000000014 -543.678903180 16 5.408738744026e+02 -2.993738689901e+03 1.034001164954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3588446204. IVT= 568964 IEndB= 568964 NGot= 5502926848 MDV= 1952863245 LenX= 1952863245 LenY= 1952683028 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 84255 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT2739.500S 2023-07-21T10:34:12.000 -10.23520 -10.22821 -10.22808 -10.21996 -10.21719 -10.20922 -10.20615 -10.18785 -10.18364 -0.93866 -0.88739 -0.84596 -0.82544 -0.80869 -0.77161 -0.72676 -0.71307 -0.68284 -0.66312 -0.65876 -0.59110 -0.56738 -0.55400 -0.54169 -0.51141 -0.50289 -0.49180 -0.48356 -0.47133 -0.47038 -0.45702 -0.44304 -0.43720 -0.42769 -0.42062 -0.41404 -0.41178 -0.40325 -0.38970 -0.37362 -0.36787 -0.35856 -0.33466 -0.30705 -0.27829 -0.17406 -0.06583 -0.03942 -0.02362 -0.01504 -0.00137 0.00008 0.00738 0.01822 0.01956 0.02459 0.02944 0.03500 0.03930 0.04116 0.04593 0.05034 0.05966 0.06219 0.06990 0.07433 0.07726 0.07867 0.08321 0.08731 0.09321 0.09612 0.10247 0.10598 0.10844 0.11797 0.12058 0.12496 0.13188 0.13400 0.13451 0.13944 0.14274 0.14415 0.15069 0.15439 0.15572 0.15801 0.16362 0.16628 0.17312 0.17639 0.17905 0.18066 0.18317 0.18884 0.19005 0.19238 0.19727 0.20070 0.20248 0.20862 0.21037 0.21306 0.21540 0.21827 0.22271 0.22899 0.23160 0.23453 0.23810 0.24211 0.24398 0.24948 0.25537 0.26302 0.26714 0.27093 0.27508 0.27809 0.28113 0.28915 0.29344 0.29961 0.30212 0.31018 0.31625 0.32498 0.33885 0.34119 0.35343 0.37053 0.38043 0.38938 0.41037 0.41966 0.42764 0.43941 0.46470 0.47141 0.47719 0.48374 0.48736 0.49245 0.50148 0.50853 0.51082 0.52556 0.53163 0.53418 0.54668 0.56148 0.56739 0.57101 0.57779 0.57884 0.58820 0.59693 0.60275 0.60569 0.60880 0.62261 0.63007 0.64343 0.64769 0.65398 0.65664 0.65968 0.66553 0.67125 0.67611 0.67980 0.68482 0.69242 0.69736 0.69991 0.70586 0.71359 0.72914 0.73192 0.73794 0.74399 0.74862 0.75890 0.76237 0.76874 0.78364 0.79401 0.80300 0.81831 0.82208 0.83856 0.84838 0.86964 0.87446 0.88415 0.89587 0.91815 0.92660 0.93124 0.94805 0.96274 0.98078 0.98812 1.00747 1.01358 1.02352 1.03590 1.04727 1.07530 1.08304 1.09120 1.10268 1.11496 1.15788 1.16446 1.18565 1.21382 1.23718 1.26698 1.28489 1.31106 1.35412 1.36882 1.37173 1.38147 1.42329 1.42499 1.43703 1.44246 1.45215 1.45821 1.46501 1.47465 1.48430 1.49253 1.52163 1.52459 1.52753 1.53821 1.54525 1.54988 1.56482 1.57248 1.57983 1.58102 1.60319 1.61007 1.61338 1.62134 1.63376 1.66041 1.66247 1.67371 1.68709 1.69813 1.70225 1.70836 1.71714 1.73048 1.74257 1.75615 1.76641 1.77123 1.78425 1.78586 1.81005 1.81701 1.83731 1.84303 1.85029 1.87135 1.87691 1.88555 1.89355 1.90745 1.91190 1.91986 1.94027 1.96081 1.97173 1.97927 1.98622 2.01348 2.02627 2.03838 2.05510 2.06580 2.07561 2.10004 2.10864 2.12514 2.13405 2.14694 2.17153 2.20727 2.23744 2.24267 2.26170 2.27331 2.29684 2.30477 2.32744 2.33509 2.36440 2.36853 2.38962 2.39487 2.40724 2.44003 2.45636 2.47261 2.47499 2.48741 2.51285 2.53116 2.54337 2.55221 2.56033 2.58941 2.60254 2.60283 2.60531 2.61817 2.62659 2.63237 2.64891 2.66355 2.67455 2.68939 2.70067 2.71310 2.72454 2.73683 2.74242 2.75838 2.76946 2.78314 2.78472 2.80240 2.82292 2.83946 2.84334 2.85101 2.86362 2.87819 2.89042 2.92665 2.93406 2.96033 2.97595 2.99177 3.01683 3.04818 3.05857 3.07351 3.09557 3.10889 3.17101 3.17496 3.24342 3.30305 3.33854 3.36088 3.39007 3.40936 3.47583 3.49811 3.51201 3.58887 3.64742 3.69230 3.74405 3.75668 3.77582 3.78082 3.81606 3.84723 3.95706 3.97356 3.99937 4.05839 4.11290 4.13044 4.22892 4.28785 4.31552 4.33292 4.49747 4.76588 23.54443 23.70383 23.78412 23.81618 23.85081 23.88532 23.91988 23.93911 23.95299 23.96449 24.02410 24.05322 24.12226 24.22878 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 C C C C H C H C H H C H C C H H H C H H C H C H C H H H H C H 0.236515 0.198081 0.444951 0.109206 0.177167 -0.074974 0.188913 -1.203892 0.232098 0.201425 0.964062 0.153860 0.138378 -0.724185 0.187996 0.170841 0.163532 -0.364855 0.143875 0.137972 -0.265131 0.178578 -0.385210 0.169626 -0.586914 0.177817 0.181299 0.182181 0.206508 -0.554121 0.214404 1.00000 2.9163 2.7674 0.1855 4.0247 -71.8020 -54.1926 -73.5759 -2.0189 6.0564 0.3049 -5.2785 12.3309 -7.0524 -2.0189 6.0564 0.3049 14.3390 71.5557 -5.4626 3.6473 -6.4923 12.1385 3.9234 6.4034 -9.1429 15.5020 -970.1410 -1769.2518 -501.2608 -138.9594 19.8277 -132.3140 64.7986 36.6768 46.6626 -486.4366 -222.2472 -427.5420 6.0744 40.4383 -46.1876 GINC-KIMIK6011 EGARCIA 2023-07-21T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-543.6789032 RMSD=3.218e-09 Dipole=1.1419817,1.1219166,0.0468314 Quadrupole=-3.9244135,9.1677302,-5.2433167,-1.501036,4.5028011,0.2266547 PG=C01 [X(C14H17)] 0 1.358946 -0.240731 0.843989 0 0.838425 0.932884 0.321743 0 -0.104975 0.870659 -0.765463 0 1.203286 2.194939 0.894944 0 1.913447 2.212473 1.715978 0 -0.28308 3.281968 -0.645701 0 -0.728611 4.197832 -1.022931 0 -0.428089 -0.452519 -1.397555 0 0.260938 -0.580478 -2.245111 0 -1.433798 -0.427049 -1.829134 0 -0.281308 -1.674171 -0.455889 0 -0.216558 -2.559958 -1.094409 0 -1.476394 -1.870378 0.46262 0 -1.814448 -0.789277 1.457672 0 -2.025737 0.16697 0.961198 0 -0.980186 -0.597826 2.147528 0 -2.687595 -1.061093 2.056901 0 -2.200149 -2.994733 0.377827 0 -3.059074 -3.167334 1.021282 0 -1.962505 -3.778713 -0.337029 0 0.644847 3.356737 0.41385 0 0.906084 4.318398 0.840877 0 -0.651361 2.061814 -1.225391 0 -1.369643 2.047746 -2.038916 0 2.283511 -2.028499 -0.525645 0 3.211148 -1.977232 0.050988 0 2.125391 -3.063613 -0.840906 0 2.388192 -1.397921 -1.412637 0 2.07845 -0.166402 1.658479 0 1.052375 -1.591773 0.338135 0 1.018475 -2.278275 1.1941