Gaussian 16 21-Apr-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 87 87 990 (5D, 7F) CBSB3** 105 C1[X(C24H12Cl)] RMN15 6-311G(2df,2p) SP #P MN15/6-311G(2df,2p) sp IOP(3/74=-73) IOP(3/5=12) 323.70979999999986 -1 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;37;25;26;27;28;29;30;31;32;33;34;35;36/rA:37nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0374,-1.2235,.0001;-.7441,0,.0003;-.0374,1.2235,.0002;1.3765,1.2255,0;2.0853,0,-.0001;1.3764,-1.2255,0;1.344,-3.6462,0;2.0772,-2.4396,-.0001;-.012,3.6414,.0002;-.0122,-3.6414,.0002;4.1682,-1.2372,-.0003;-2.841,-1.2306,.0006;-2.1438,0,.0005;4.1683,1.2371,-.0003;3.4871,-.0001,-.0003;-2.1572,-2.4025,.0006;-.7447,-2.4335,.0003;3.4889,2.4104,-.0003;2.0773,2.4395,-.0001;-2.1571,2.4026,.0004;-.7446,2.4336,.0003;3.4888,-2.4105,-.0003;-2.841,1.2306,.0005;1.3441,3.6462,.0001;-3.9262,-1.1899,.0004;5.2488,1.2335,-.0005;-3.9261,1.1901,.0005;1.8855,4.5815,0;-.5582,-4.5737,.0003;5.2488,-1.2336,-.0005;-2.695,-3.3398,.0007;4.0253,3.3486,-.0003;-2.6951,3.3397,.0004;4.0252,-3.3487,-.0003;1.8853,-4.5816,-.0001;-.5581,4.5738,.0003;-6.1187,.0001,-.0009; g16 Output=Cl2-c24h12.log nproc=64 mem = 122GB chk=Cl2-c24h12.chk #P MN15/6-311G(2df,2p) sp IOP(3/74=-73) IOP(3/5=12) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=12,6=6,7=204,11=2,25=1,30=1,74=-73/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Cl2-c24h12 sp 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /prod/precompiled/gaussian/16c2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 1119 A 990 A 1477 1119 2069.6829740928 37 1.00e+00 60 F IExCor= 7252 DFT=T Ex+Corr=MN15 ExCW=0 ScaHFX= 0.440000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 NBasis= 990 RedAO= T EigKep= 1.32D-06 NBF= 990 NBsUse= 970 1.00D-06 EigRej= 5.25D-07 NBFU= 970 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.70979999999986 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;37;25;26;27;28;29;30;31;32;33;34;35;36/rA:37nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0374,-1.2235,.0001;-.7441,0,.0003;-.0374,1.2235,.0002;1.3765,1.2255,0;2.0853,0,-.0001;1.3764,-1.2255,0;1.344,-3.6462,0;2.0772,-2.4396,-.0001;-.012,3.6414,.0002;-.0122,-3.6414,.0002;4.1682,-1.2372,-.0003;-2.841,-1.2306,.0006;-2.1438,0,.0005;4.1683,1.2371,-.0003;3.4871,-.0001,-.0003;-2.1572,-2.4025,.0006;-.7447,-2.4335,.0003;3.4889,2.4104,-.0003;2.0773,2.4395,-.0001;-2.1571,2.4025,.0004;-.7446,2.4336,.0003;3.4888,-2.4105,-.0002;-2.841,1.2306,.0005;1.3441,3.6462,0;-3.9262,-1.1899,.0004;5.2488,1.2335,-.0005;-3.9261,1.1901,.0005;1.8854,4.5815,0;-.5582,-4.5737,.0003;5.2488,-1.2336,-.0005;-2.695,-3.3398,.0007;4.0253,3.3486,-.0003;-2.695,3.3397,.0004;4.0252,-3.3487,-.0003;1.8853,-4.5815,-.0001;-.5581,4.5738,.0003;-6.1187,.0001,-.0009; 0.000000 1.412916 0.000000 2.446967 1.412903 0.000000 2.827780 2.449154 1.413830 0.000000 2.450047 2.829368 2.450036 1.415717 0.000000 1.413816 2.449137 2.827751 2.450937 1.415720 0.000000 2.788891 4.201793 5.061845 4.871808 3.720819 2.420981 0.000000 2.439384 3.729798 4.229605 3.731431 2.439567 1.401854 1.411997 0.000000 4.864976 3.714255 2.418075 2.786556 4.202270 5.061087 7.412751 6.429912 0.000000 2.418055 3.714247 4.864956 5.061101 4.202278 2.786561 1.356155 2.410414 7.282834 0.000000 4.205612 5.065666 4.872543 3.722695 2.422611 2.791800 3.712100 2.412001 6.424605 4.822415 0.000000 2.803652 2.431400 3.726001 4.880527 5.077714 4.217461 4.832149 5.064700 5.633797 3.716788 7.009236 0.000000 2.435956 1.399753 2.435998 3.727489 4.229121 3.727440 5.045752 4.875328 4.219533 4.219436 6.432114 1.414370 0.000000 4.872564 5.065683 4.205632 2.791805 2.422621 3.722708 5.641229 4.229676 4.822426 6.424617 2.474296 7.430987 6.432151 0.000000 3.730753 4.231114 3.730756 2.440585 1.401746 2.440580 4.229357 2.817588 5.050165 5.050153 1.412265 6.446624 5.630867 1.412289 0.000000 2.425650 2.787341 4.200214 5.064510 4.875555 3.724514 3.715513 4.234618 6.413361 2.477086 6.431852 1.356869 2.402565 7.297831 6.134298 0.000000 1.401608 2.433545 3.724792 4.229375 3.732422 2.441024 2.415217 2.821969 6.118975 1.412652 5.056467 2.416948 2.807041 6.132753 4.881561 1.412834 0.000000 5.063601 4.871145 3.720668 2.422090 2.789321 4.205037 6.425252 5.051259 3.711081 6.991580 3.710336 7.302407 6.126803 1.355805 2.410476 7.419110 6.433301 0.000000 4.229621 3.729806 2.439402 1.401840 2.439555 3.731419 6.129789 4.879096 2.410421 6.429911 4.229659 6.136783 4.875389 2.412005 2.817596 6.432489 5.631214 1.411872 0.000000 4.200139 2.787252 2.425582 3.724458 4.875477 5.064407 6.988933 6.432397 2.477102 6.413265 7.297741 3.696944 2.402588 6.431816 6.134238 4.805079 5.038091 5.646008 4.234591 0.000000 3.724825 2.433567 1.401631 2.441026 3.732420 4.229369 6.428568 5.631221 1.412636 6.118988 6.132741 4.221506 2.807155 5.056476 4.881569 5.038203 4.867112 4.233596 2.821967 1.412810 0.000000 3.720632 4.871120 5.063579 4.205039 2.789325 2.422083 2.475329 1.411847 6.991577 3.711046 1.355829 6.438871 6.126736 3.710363 2.410475 5.646010 4.233572 4.820949 5.051259 7.419011 6.433297 0.000000 3.725931 2.431330 2.803619 4.217442 5.077661 4.880440 6.426297 6.136698 3.716830 5.633698 7.430912 2.461190 1.414368 7.009223 6.446580 3.696924 4.221389 6.438890 5.064702 1.356880 2.416987 7.302313 0.000000 5.061866 4.201807 2.788919 2.420966 3.720803 4.871794 7.292450 6.129786 1.356175 7.412752 5.641206 6.426402 5.045845 3.712092 4.229358 6.989036 6.428562 2.475345 1.411990 3.715530 2.415219 6.425246 4.832191 0.000000 3.888957 3.397366 4.576879 5.826887 6.128153 5.302746 5.814473 6.132130 6.217944 4.618361 8.094540 1.085930 2.143104 8.450491 7.508149 2.144695 3.415900 8.242974 7.015385 4.004470 4.822085 7.514790 2.652704 7.152954 0.000000 5.829305 6.118508 5.286199 3.872369 3.395493 4.587153 6.249759 4.852853 5.785775 7.172350 2.696665 8.456805 7.494842 1.080586 2.150684 8.250452 7.026339 2.117201 3.393073 7.497630 6.112430 4.046782 8.089801 4.590006 9.489694 0.000000 4.576836 3.397318 3.888921 5.302724 6.128109 5.826821 7.152878 7.015323 4.618366 6.217879 8.450429 2.652716 2.143107 8.094524 7.508111 4.004469 4.822004 7.514798 6.132118 2.144680 3.415904 8.242898 1.085925 5.814487 2.380000 9.175070 0.000000 6.115170 5.282460 3.869564 3.394429 4.585893 5.829258 8.245552 7.023709 2.117605 8.439040 6.250479 7.491337 6.101250 4.049248 4.853449 8.069697 7.491897 2.699032 2.150572 4.592386 3.395709 7.173525 5.793751 1.080662 8.190549 4.745716 6.728780 0.000000 3.390507 4.577536 5.820582 6.113420 5.282738 3.867018 2.116290 3.391238 8.233308 1.080483 5.785474 4.048191 4.840772 7.490364 6.105985 2.696446 2.148326 8.072049 7.492141 7.157155 7.009808 4.588902 6.237089 8.437217 4.774224 8.212541 6.675626 9.475778 0.000000 5.286180 6.118491 5.829286 4.587137 3.395481 3.872364 4.590015 3.393068 7.172337 5.785762 1.080586 8.089814 7.494808 2.696654 2.150660 7.497663 6.112421 4.046745 4.852834 8.250367 7.026325 2.117226 8.456734 6.249731 9.175086 2.467088 9.489634 6.717725 6.699097 0.000000 3.397303 3.867877 5.280767 6.117060 5.831424 4.587690 4.050601 4.856430 7.479003 2.699748 7.178059 2.114236 3.384946 8.249376 7.026505 1.080581 2.150578 8.444271 7.495043 5.767456 6.093910 6.253247 4.572708 8.069610 2.477408 9.166207 4.694137 9.150271 2.467489 8.218260 0.000000 6.116333 5.827508 4.584904 3.394711 3.870001 5.285721 7.491160 6.107210 4.047956 8.072272 4.588046 8.253220 7.019345 2.116358 3.391651 8.443881 7.495742 1.080705 2.149651 6.254359 4.856895 5.784080 7.185511 2.697650 9.155600 2.443538 8.239217 2.469622 9.152737 4.742760 9.481415 0.000000 5.280701 3.867797 3.397309 4.587734 5.831430 6.117003 8.069515 7.494990 2.699908 7.478884 8.249378 4.572621 3.384900 7.178154 7.026550 5.767375 6.093767 6.253392 4.856542 1.080588 2.150630 8.444237 2.114142 4.050776 4.693990 8.218362 2.477215 4.745839 8.196865 9.166223 6.679478 6.720353 0.000000 4.584873 5.827489 6.116313 5.285723 3.870006 3.394712 2.697643 2.149637 8.072269 4.047929 2.116373 7.185487 7.019273 4.588062 3.391642 6.254355 4.856882 5.784071 6.107208 8.443783 7.495740 1.080704 8.253126 7.491151 8.239209 4.742784 9.155526 8.213851 4.744282 2.443557 6.720186 6.697354 9.481375 0.000000 3.869538 5.282447 6.115145 5.829261 4.585894 3.394434 1.080663 2.150561 8.439032 2.117602 4.049236 5.793713 6.101160 6.250480 4.853426 4.592370 3.395720 7.173509 7.023698 8.069596 7.491900 2.698994 7.491237 8.245540 6.728774 6.717728 8.190480 9.163066 2.443543 4.745702 4.745655 8.213839 9.150178 2.469589 0.000000 5.820609 4.577551 3.390531 3.867016 5.282733 6.113411 8.437220 7.492146 1.080486 8.233315 7.490353 6.237200 4.840886 5.785484 6.105999 7.157258 7.009801 4.588936 3.391246 2.696507 2.148318 8.072049 4.048266 2.116308 6.675701 6.699107 4.774252 2.443537 9.147534 8.212529 8.197012 4.744307 2.467709 9.152737 9.475776 0.000000 6.203171 5.374643 6.203188 7.594686 8.204011 7.594654 8.305834 8.551337 7.109909 7.109842 10.361036 3.501078 3.974890 10.361067 9.605757 4.633126 5.899325 9.905357 8.551380 4.633177 5.899392 9.905297 3.501116 8.305909 2.494622 11.434254 2.494685 9.222590 7.199880 11.434224 4.782887 10.682398 4.782751 10.682336 9.222521 7.199972 0.000000 C24H12Cl(1-) 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 0 323.70979999999986 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;37;25;26;27;28;29;30;31;32;33;34;35;36/rA:37nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0374,1.2235,.0001;.7441,0,.0003;.0374,-1.2235,.0002;-1.3765,-1.2255,0;-2.0853,0,-.0001;-1.3764,1.2255,0;-1.344,3.6462,0;-2.0772,2.4396,-.0001;.012,-3.6414,.0002;.0122,3.6414,.0002;-4.1682,1.2372,-.0003;2.841,1.2306,.0006;2.1438,0,.0005;-4.1683,-1.2371,-.0003;-3.4871,.0001,-.0003;2.1572,2.4025,.0006;.7447,2.4335,.0003;-3.4889,-2.4104,-.0003;-2.0773,-2.4395,-.0001;2.1571,-2.4025,.0004;.7446,-2.4336,.0003;-3.4888,2.4105,-.0002;2.841,-1.2306,.0005;-1.3441,-3.6462,0;3.9262,1.1899,.0004;-5.2488,-1.2335,-.0005;3.9261,-1.1901,.0005;-1.8854,-4.5815,0;.5582,4.5737,.0003;-5.2488,1.2336,-.0005;2.695,3.3398,.0007;-4.0253,-3.3486,-.0003;2.695,-3.3397,.0004;-4.0252,3.3487,-.0003;-1.8853,4.5815,-.0001;.5581,-4.5738,.0003;6.1187,-.0001,-.0009; 0.3412894 0.1724590 0.1145667 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= 1111 1111 1111 1111 1111 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1380.76012128315 -1381.01282463340 -0.252703350255 -1381.22318800015 -0.210363366751 -1381.23348401122 -0.010296011067 -1381.24063586887 -0.007151857650 -1381.24088480801 -0.000248939140 -1381.24090135057 -0.000016542563 -1381.24090234853 -0.000000997960 -1381.24090260229 -0.000000253755 -1381.24090264767 -0.000000045382 -1381.24090265383 -0.000000006156 -1381.24090265497 -0.000000001146 -1381.24090265503 -0.000000000060 -1381.24090265503 0.000000000004 -1381.24090265509 -0.000000000058 -1381.24090265502 0.000000000068 -1381.24090266 16 1.376094832984e+03 -7.390180427904e+03 2.563161718173e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 16374562816 LenX= 16371976803 LenY= 16370723523 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. PT8734S 2025-04-21T23:56:26.000 -100.11436 -9.97529 -9.97372 -9.97212 -9.97211 -9.97142 -9.97131 -9.96979 -9.96977 -9.96886 -9.96882 -9.96388 -9.96387 -9.96356 -9.96355 -9.96300 -9.96300 -9.96234 -9.96233 -9.95770 -9.94946 -9.94311 -9.94309 -9.93146 -9.93143 -8.91471 -6.93050 -6.93039 -6.93026 -0.87910 -0.84190 -0.83748 -0.79011 -0.79008 -0.77153 -0.73985 -0.72273 -0.70715 -0.70248 -0.67153 -0.66921 -0.60091 -0.60018 -0.59197 -0.58847 -0.58374 -0.55069 -0.51655 -0.51390 -0.50368 -0.49668 -0.49346 -0.48048 -0.43780 -0.43144 -0.41786 -0.41600 -0.41180 -0.40661 -0.40328 -0.38870 -0.37839 -0.37378 -0.37271 -0.35904 -0.35808 -0.35324 -0.35138 -0.32963 -0.32624 -0.31153 -0.31010 -0.30600 -0.29536 -0.29530 -0.27671 -0.26651 -0.26323 -0.22875 -0.22142 -0.20701 -0.20244 -0.15145 -0.14713 -0.10362 -0.10281 -0.10258 0.04236 0.04483 0.08077 0.08363 0.09077 0.09892 0.09931 0.10672 0.11574 0.12425 0.13114 0.13516 0.14040 0.14644 0.15495 0.15891 0.16073 0.16079 0.16784 0.17383 0.17728 0.18068 0.18286 0.18601 0.19514 0.19577 0.20049 0.20317 0.20353 0.20891 0.21583 0.21629 0.21698 0.21797 0.22125 0.22196 0.22710 0.22925 0.22926 0.23365 0.23762 0.24095 0.24130 0.24569 0.25971 0.26186 0.26250 0.26742 0.26991 0.27197 0.27222 0.27383 0.27710 0.27863 0.28197 0.29080 0.29446 0.30745 0.30855 0.30901 0.31170 0.31228 0.31394 0.31707 0.31816 0.31848 0.32124 0.32153 0.32792 0.33242 0.33303 0.33563 0.33889 0.34039 0.34097 0.34233 0.34861 0.35454 0.35583 0.35664 0.35715 0.36015 0.36145 0.36716 0.36858 0.38435 0.38559 0.38796 0.39325 0.39648 0.39930 0.40088 0.40234 0.40324 0.40533 0.40568 0.40713 0.40799 0.41837 0.42175 0.42631 0.42643 0.42929 0.43108 0.43855 0.44111 0.44206 0.44588 0.44664 0.44750 0.44874 0.45493 0.45631 0.46175 0.46498 0.46640 0.47209 0.48614 0.48640 0.48880 0.49699 0.50559 0.51438 0.51857 0.52387 0.52698 0.53269 0.53603 0.53833 0.53901 0.55208 0.55323 0.55755 0.55878 0.56709 0.57378 0.58024 0.58912 0.59173 0.60833 0.61382 0.61516 0.61860 0.61942 0.62604 0.63092 0.63506 0.63826 0.63922 0.64313 0.64422 0.64763 0.64833 0.64851 0.65339 0.65526 0.65776 0.66255 0.66334 0.66942 0.67810 0.67852 0.67866 0.68444 0.69131 0.69561 0.69742 0.69813 0.70057 0.70395 0.70930 0.70964 0.71437 0.71492 0.71965 0.72541 0.72938 0.73389 0.73454 0.73532 0.73724 0.73872 0.74010 0.74168 0.74532 0.74565 0.75315 0.75905 0.76019 0.76177 0.77435 0.77526 0.78032 0.79171 0.79413 0.80409 0.81074 0.81098 0.81150 0.81586 0.82291 0.82362 0.82556 0.83367 0.83408 0.84228 0.84497 0.84717 0.84730 0.85595 0.85645 0.86039 0.86058 0.86141 0.87128 0.87388 0.87542 0.88039 0.88511 0.88660 0.88702 0.89833 0.89970 0.91089 0.91401 0.91564 0.91918 0.92100 0.92711 0.92727 0.92761 0.93613 0.93891 0.93984 0.94280 0.95128 0.95899 0.96148 0.96273 0.96563 0.97247 0.97420 0.99296 0.99388 1.00255 1.00536 1.00844 1.00863 1.00897 1.01017 1.01777 1.04284 1.04859 1.05612 1.06049 1.07590 1.08897 1.09117 1.09137 1.09331 1.09743 1.10564 1.11119 1.11524 1.11575 1.11710 1.12468 1.13493 1.14172 1.14979 1.15864 1.16140 1.16254 1.17063 1.18912 1.19872 1.20455 1.20508 1.22272 1.22509 1.23457 1.23699 1.23733 1.23751 1.25084 1.25708 1.26079 1.26215 1.26764 1.26817 1.27340 1.27614 1.29030 1.29850 1.31205 1.31863 1.32869 1.33011 1.33349 1.33838 1.34329 1.34587 1.35110 1.35343 1.35712 1.36421 1.37181 1.38047 1.38221 1.38755 1.38806 1.39434 1.39729 1.40301 1.40312 1.40776 1.40853 1.41292 1.41395 1.41565 1.42191 1.42289 1.43092 1.44073 1.44132 1.44719 1.45032 1.45404 1.46797 1.46805 1.47224 1.47395 1.47682 1.48145 1.48161 1.48883 1.49232 1.49730 1.50102 1.50240 1.50846 1.51661 1.51878 1.52690 1.52766 1.53248 1.53357 1.53422 1.54083 1.56236 1.56723 1.56813 1.58402 1.59106 1.59459 1.59758 1.60332 1.62248 1.62976 1.63961 1.64742 1.65332 1.66360 1.66489 1.67163 1.67556 1.70935 1.70961 1.71433 1.71802 1.71849 1.72968 1.73037 1.75116 1.75679 1.76440 1.76911 1.78158 1.78203 1.78500 1.79155 1.80053 1.81323 1.82190 1.82347 1.83606 1.86788 1.87812 1.88354 1.88880 1.89359 1.89820 1.90078 1.90215 1.90846 1.91956 1.92707 1.93943 1.95298 1.96872 2.02026 2.02891 2.03025 2.03901 2.05954 2.08267 2.08649 2.09303 2.09807 2.10006 2.10326 2.11218 2.12737 2.13003 2.17425 2.19520 2.20779 2.22831 2.23414 2.23496 2.24800 2.25264 2.26322 2.27892 2.38348 2.42158 2.44046 2.47286 2.47566 2.48222 2.52874 2.53061 2.53084 2.53268 2.55370 2.56346 2.56627 2.57540 2.58879 2.59735 2.62007 2.63296 2.63593 2.63593 2.65129 2.65839 2.65866 2.66878 2.67417 2.69656 2.72104 2.72505 2.73346 2.73541 2.73754 2.75002 2.75595 2.75900 2.76447 2.77339 2.78376 2.79403 2.80055 2.80214 2.80479 2.81796 2.81996 2.83071 2.83419 2.83530 2.84565 2.84627 2.84661 2.85538 2.86467 2.87062 2.87272 2.87382 2.87784 2.88153 2.88319 2.88355 2.88870 2.89070 2.89230 2.89253 2.89727 2.89952 2.90568 2.91006 2.91370 2.91758 2.92097 2.92139 2.92308 2.92839 2.93000 2.93855 2.94535 2.94736 2.94768 2.95745 2.96912 2.97086 2.97834 2.98384 2.99059 2.99200 3.00240 3.00611 3.01102 3.01375 3.01810 3.02787 3.03735 3.03828 3.04715 3.05273 3.05735 3.06684 3.07539 3.07621 3.07723 3.07886 3.09316 3.09455 3.09947 3.10287 3.11061 3.11106 3.11671 3.11960 3.12579 3.12712 3.12871 3.14407 3.14469 3.14633 3.14846 3.16039 3.17030 3.17644 3.20022 3.20085 3.20291 3.20584 3.20879 3.21046 3.21759 3.21760 3.22368 3.22480 3.22680 3.23431 3.23533 3.23634 3.23811 3.24225 3.24497 3.24790 3.25669 3.27317 3.27578 3.28120 3.28721 3.29128 3.29833 3.29945 3.30074 3.30485 3.30542 3.31348 3.32453 3.32973 3.33109 3.33532 3.35752 3.35857 3.36191 3.36433 3.36612 3.37723 3.37882 3.37943 3.38316 3.38775 3.39334 3.39486 3.40027 3.40234 3.40573 3.40632 3.40885 3.41954 3.42627 3.43744 3.45664 3.47233 3.48165 3.49506 3.49578 3.49609 3.49929 3.50067 3.50428 3.50815 3.51488 3.51798 3.51906 3.52588 3.52838 3.53141 3.54668 3.55513 3.55667 3.56074 3.57039 3.58207 3.58382 3.59262 3.60252 3.61963 3.62314 3.62451 3.62661 3.63063 3.63452 3.63848 3.64547 3.66015 3.66337 3.67415 3.67512 3.69004 3.69281 3.69368 3.70183 3.70340 3.72135 3.72155 3.73220 3.73409 3.73735 3.73959 3.74216 3.74870 3.74871 3.76168 3.77180 3.77258 3.78145 3.78289 3.79680 3.79808 3.80664 3.80789 3.81507 3.82456 3.84253 3.85257 3.85284 3.85659 3.86871 3.89588 3.89834 3.90262 3.91045 3.91229 3.93975 3.94071 3.94383 3.94747 3.94899 3.95657 3.97597 3.98346 3.98476 3.98683 3.99153 3.99402 4.02248 4.02337 4.05444 4.05795 4.06219 4.07385 4.08849 4.09758 4.11105 4.11405 4.11881 4.12013 4.14014 4.14462 4.15362 4.15465 4.15851 4.15904 4.16028 4.16308 4.18758 4.19060 4.25011 4.25155 4.25501 4.25532 4.25844 4.25902 4.25914 4.26266 4.30596 4.30675 4.31252 4.31712 4.31780 4.31820 4.32304 4.34289 4.34777 4.34861 4.35586 4.35783 4.37179 4.37301 4.37360 4.37669 4.37852 4.38312 4.38935 4.39056 4.40463 4.40465 4.40593 4.41041 4.43086 4.43227 4.44682 4.44894 4.45379 4.45495 4.46211 4.46993 4.47616 4.48370 4.48499 4.48571 4.48678 4.48814 4.49597 4.49663 4.49871 4.51107 4.52133 4.53156 4.53561 4.54112 4.54219 4.55484 4.56247 4.56337 4.57036 4.57305 4.58046 4.58537 4.59131 4.59759 4.60686 4.60898 4.61301 4.61509 4.62478 4.64507 4.64715 4.66569 4.66698 4.68166 4.71831 4.71877 4.72112 4.73947 4.76203 4.76295 4.77734 4.79711 4.80845 4.81942 4.85476 4.86836 4.87164 4.87369 4.87698 4.88717 4.90972 4.95041 4.95341 4.98856 5.05515 5.06751 5.07681 5.08817 5.08819 5.11157 5.11593 5.11626 5.12765 5.16473 5.28872 5.31534 5.31675 5.33171 5.33260 5.33409 5.35088 5.35370 5.35485 5.35587 5.36869 5.41585 5.47270 5.47630 5.48689 5.49537 5.49730 5.51548 5.52353 5.52448 5.57155 5.58740 5.60048 5.65095 5.66342 5.66667 5.68595 5.72847 5.74532 5.75139 5.75950 5.77510 5.88422 5.88926 5.90714 5.93788 5.95865 6.01963 6.02321 6.03333 6.05720 6.30827 6.31508 6.37269 6.42916 6.43208 6.43717 6.78864 10.00088 22.69166 23.10727 23.10927 23.33537 23.34697 23.37253 23.53918 23.59462 23.59772 23.61238 23.62428 23.64469 23.74419 23.74544 23.77305 23.77346 23.82275 23.94280 24.01683 24.02583 24.03928 24.08333 24.08510 24.25640 25.43527 25.66200 25.73379 208.58911 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 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H Cl 0.072740 0.093277 0.072713 0.088183 0.091309 0.088195 -0.490492 0.488056 -0.557626 -0.557590 -0.466225 -0.520979 0.557883 -0.466243 0.497043 -0.539299 0.598169 -0.486185 0.488088 -0.539267 0.598046 -0.486185 -0.520888 -0.490452 0.221640 0.180379 0.221615 0.180404 0.185942 0.180378 0.223188 0.180119 0.223196 0.180119 0.180399 0.185945 -0.955593 -1.00000 -21.7733 0.0003 0.0035 21.7733 -303.1363 -147.0072 -162.1919 0.0020 0.0248 0.0002 -99.0245 57.1046 41.9199 0.0020 0.0248 0.0002 -986.0999 0.0012 0.0016 -0.9344 0.0093 0.1418 -1.1706 0.0002 0.0012 0.0006 -14185.7244 -4073.0798 -198.2432 0.0606 0.9511 0.0118 0.0038 0.0068 0.0003 -2027.5695 -1517.4384 -829.7887 0.0017 0.0281 0.0006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-AMD15 RESH000497 2025-04-21T00:00:00.000 0 Cl2-c24h12 sp -1 1 Version=ES64L-G16RevC.02 State=1-A HF=-1381.2409027 RMSD=3.110e-09 Dipole=8.5662713,-0.0001137,0.0013943 Quadrupole=-73.6222888,42.4558911,31.1663977,0.0014456,-0.0184748,-0.0001583 PG=C01 [X(C24H12Cl1)] 0 -0.037393 -1.223476 0.000122 0 -0.744057 0.000026 0.000261 0 -0.037355 1.223491 0.000195 0 1.376474 1.225467 -0.00001 0 2.085311 -0.000015 -0.00012 0 1.376422 -1.22547 -0.000042 0 1.34397 -3.646233 0.00001 0 2.077249 -2.439569 -0.000087 0 -0.012049 3.641434 0.000219 0 -0.012176 -3.6414 0.000177 0 4.168197 -1.237202 -0.000344 0 -2.841036 -1.230578 0.000561 0 -2.14381 -0.000002 0.000499 0 4.168255 1.237094 -0.000346 0 3.487057 -0.000052 -0.000276 0 -2.157207 -2.40253 0.000559 0 -0.744713 -2.433519 0.000279 0 3.488913 2.410423 -0.000252 0 2.077341 2.439527 -0.000071 0 -2.157089 2.402549 0.000427 0 -0.74462 2.433593 0.000289 0 3.488797 -2.410526 -0.000247 0 -2.840965 1.230612 0.000508 0 1.344118 3.646217 0.000046 0 -3.926205 -1.189944 0.00045 0 5.248835 1.233471 -0.000471 0 -3.926132 1.190056 0.000528 0 1.885446 4.581521 -0.000005 0 -0.558244 -4.573737 0.000269 0 5.248777 -1.233617 -0.00047 0 -2.695021 -3.339766 0.000669 0 4.025302 3.348618 -0.000312 0 -2.695045 3.339712 0.000411 0 4.025159 -3.348736 -0.000296 0 1.885287 -4.581545 -0.000063 0 -0.558079 4.573797 0.000295 0 -6.1187 0.000058 -0.000891