Gaussian 16 14-Nov-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 60 60 149 150 1564 (5D, 7F) def2TZVPP 174 C1[X(C36H20S4)] UwB97XD def2TZVPP SP #P wb97xd/def2tzvpp 560.6451999999999 1 2 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;25;27;28;30;32;33;35;36;37;38;39;40;26;29;31;34;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0S0C0C0S0C0S0C0C0S0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-8.1705,-.7148,-2.3365;-7.0595,-1.4095,-1.958;-5.8689,-.7211,-1.5519;-4.7166,-1.4051,-1.1628;-3.5622,-.7185,-.7607;-2.375,-1.398,-.3808;-1.2321,-.7278,.0014;-1.2321,.7278,.0014;0,1.4042,.3989;1.2321,.7278,.0014;1.2321,-.7278,.0014;2.375,-1.3981,-.3808;3.5622,-.7186,-.7607;4.7166,-1.4052,-1.1628;5.8689,-.7211,-1.552;7.0595,-1.4095,-1.958;8.1705,-.7149,-2.3366;8.1705,.7148,-2.3365;7.0595,1.4095,-1.958;5.8689,.7211,-1.5519;4.7166,1.4051,-1.1628;3.5622,.7185,-.7607;2.375,1.398,-.3808;0,-1.4042,.3989;0,-2.5371,1.208;-1.4592,-3.2706,1.836;-.6713,-4.385,2.9036;.6711,-4.385,2.9037;1.4591,-3.2707,1.8361;0,2.5371,1.208;1.4592,3.2706,1.836;.6713,4.385,2.9037;-.6711,4.385,2.9037;-1.4591,3.2707,1.8361;-2.375,1.3981,-.3808;-3.5622,.7186,-.7607;-4.7165,1.4052,-1.1628;-5.8689,.7212,-1.552;-7.0595,1.4096,-1.958;-8.1705,.7149,-2.3366;-7.059,-2.5017,-1.959;-4.7147,-2.4981,-1.1697;-2.3699,-2.4868,-.4632;2.3698,-2.4868,-.4632;4.7147,-2.4982,-1.1697;7.059,-2.5018,-1.959;7.059,2.5018,-1.959;4.7147,2.4982,-1.1697;2.3699,2.4868,-.4632;-2.3698,2.4868,-.4632;-4.7147,2.4982,-1.1697;-7.059,2.5019,-1.959;1.2986,5.0372,3.5126;-1.2986,-5.0373,3.5126;-1.2983,5.0373,3.5127;-9.0715,1.2489,-2.6445;-9.0715,-1.2488,-2.6445;1.2983,-5.0373,3.5126;9.0715,-1.2489,-2.6445;9.0715,1.2488,-2.6445; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1337525.1.llarga3d.q/Gau-20901.inp" -scrdir="/sgetmp/1337525.1.llarga3d.q/" chk=b_07_spe.chk nproc=8 mem=16GB #P wb97xd/def2tzvpp 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58/1,2,3 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 spe 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 32 12 12 32 12 32 12 12 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 31.9720718 12.0000000 12.0000000 31.9720718 12.0000000 31.9720718 12.0000000 12.0000000 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) 0.10000e-02 0.10000e-05 F 1788 A 1564 A 2452 1788 4788.0049281003 60 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Grimme-D2 -0.0482004386 C36H20S4(1+,2) 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 0 0 0 0 0 0 0 0 0 0 560.6451999999999 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;25;27;28;30;32;33;35;36;37;38;39;40;26;29;31;34;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0S0C0C0S0C0S0C0C0S0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:8.1705,.7148,-2.3365;7.0595,1.4095,-1.958;5.8689,.7211,-1.552;4.7166,1.4051,-1.1628;3.5622,.7185,-.7607;2.375,1.398,-.3808;1.2321,.7278,.0014;1.2321,-.7278,.0014;0,-1.4042,.3989;-1.2321,-.7278,.0014;-1.2321,.7278,.0014;-2.375,1.3981,-.3808;-3.5622,.7186,-.7607;-4.7166,1.4052,-1.1628;-5.8689,.7211,-1.552;-7.0595,1.4095,-1.958;-8.1705,.7149,-2.3366;-8.1705,-.7148,-2.3365;-7.0595,-1.4095,-1.958;-5.8689,-.7211,-1.552;-4.7166,-1.4051,-1.1628;-3.5622,-.7185,-.7607;-2.375,-1.398,-.3808;0,1.4042,.3989;0,2.5371,1.208;1.4592,3.2707,1.836;.6713,4.385,2.9036;-.6711,4.385,2.9037;-1.4591,3.2707,1.8361;0,-2.5371,1.208;-1.4592,-3.2706,1.836;-.6713,-4.385,2.9037;.6711,-4.385,2.9037;1.4591,-3.2707,1.8361;2.375,-1.3981,-.3808;3.5622,-.7186,-.7607;4.7166,-1.4052,-1.1628;5.8689,-.7212,-1.552;7.0595,-1.4096,-1.958;8.1705,-.7149,-2.3366;7.059,2.5018,-1.959;4.7147,2.4981,-1.1697;2.3699,2.4868,-.4632;-2.3698,2.4868,-.4632;-4.7147,2.4982,-1.1697;-7.059,2.5018,-1.959;-7.059,-2.5018,-1.959;-4.7147,-2.4982,-1.1697;-2.3699,-2.4868,-.4632;2.3698,-2.4868,-.4632;4.7147,-2.4982,-1.1697;7.059,-2.5019,-1.959;-1.2986,-5.0372,3.5126;1.2986,5.0373,3.5126;1.2983,-5.0373,3.5127;9.0715,-1.2489,-2.6445;9.0715,1.2488,-2.6445;-1.2983,5.0373,3.5126;-9.0715,1.2489,-2.6445;-9.0715,-1.2488,-2.6445; 0.1076204 0.0426427 0.0380663 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= 1617 1615 1615 1617 1617 MxSgAt= 60 MxSgA2= 60. 1 open 1 0 1 -2975.33318160861 -2975.33358723686 -0.000405628258 -2975.82487611250 -0.491288875634 -2975.94986077544 -0.124984662938 -2976.41151970235 -0.461658926914 -2976.42751413844 -0.015994436093 -2976.43128457826 -0.003770439819 -2976.43233332304 -0.001048744779 -2976.43284008591 -0.000506762864 -2976.43302430165 -0.000184215741 -2976.43311068367 -0.000086382026 -2976.43315890923 -0.000048225560 -2976.43317329239 -0.000014383155 -2976.43317557191 -0.000002279519 -2976.43317583224 -0.000000260329 -2976.43317588428 -0.000000052045 -2976.43317589483 -0.000000010546 -2976.43317589704 -0.000000002210 -2976.43317589749 -0.000000000449 -2976.43317589792 -0.000000000438 -2976.43317590 20 0.7812 2.966016895829e+03 -1.654300195676e+04 5.812595157369e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2141060680 LenY= 2137861948 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7812 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 C C C C C C C C C C C C C C C C C C C C C C C C C S C C S C S C C S C C C C C C H H H H H H H H H H H H H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 33 13 13 33 13 33 13 13 33 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00015 -0.00056 0.00039 -0.00096 0.00041 0.00228 -0.00218 -0.00219 0.00146 -0.00219 -0.00218 0.00228 0.00041 -0.00096 0.00039 -0.00056 0.00015 0.00014 -0.00056 0.00039 -0.00096 0.00041 0.00229 0.00145 0.00056 0.02628 -0.00057 -0.00057 0.02628 0.00056 0.02629 -0.00057 -0.00057 0.02629 0.00229 0.00041 -0.00096 0.00039 -0.00056 0.00014 0.00003 0.00006 -0.00006 -0.00006 0.00006 0.00003 0.00003 0.00006 -0.00006 -0.00006 0.00006 0.00003 -0.00048 -0.00048 -0.00048 -0.00007 -0.00007 -0.00048 -0.00007 -0.00007 0.16314 -0.62669 0.44243 -1.07766 0.46181 2.56725 -2.45003 -2.45793 1.63930 -2.45811 -2.44988 2.56743 0.46173 -1.07755 0.44230 -0.62660 0.16306 0.16130 -0.62486 0.43941 -1.07482 0.45797 2.57165 1.63398 0.62835 9.02622 -0.64332 -0.64347 9.02630 0.62415 9.03077 -0.64344 -0.64363 9.03089 2.57189 0.45789 -1.07471 0.43928 -0.62477 0.16122 0.13625 0.28844 -0.24974 -0.24984 0.28834 0.13620 0.13522 0.28613 -0.25328 -0.25337 0.28604 0.13517 -2.13114 -2.13006 -2.13106 -0.33386 -0.33508 -2.13001 -0.33503 -0.33391 0.05821 -0.22362 0.15787 -0.38453 0.16479 0.91606 -0.87423 -0.87705 0.58494 -0.87711 -0.87418 0.91612 0.16476 -0.38450 0.15782 -0.22359 0.05818 0.05756 -0.22296 0.15679 -0.38352 0.16341 0.91763 0.58305 0.22421 3.22078 -0.22955 -0.22960 3.22081 0.22271 3.22240 -0.22960 -0.22966 3.22245 0.91771 0.16339 -0.38348 0.15675 -0.22293 0.05753 0.04862 0.10292 -0.08911 -0.08915 0.10289 0.04860 0.04825 0.10210 -0.09038 -0.09041 0.10207 0.04823 -0.76044 -0.76006 -0.76042 -0.11913 -0.11957 -0.76004 -0.11955 -0.11915 0.05442 -0.20904 0.14758 -0.35947 0.15404 0.85634 -0.81724 -0.81988 0.54681 -0.81994 -0.81719 0.85640 0.15402 -0.35943 0.14754 -0.20901 0.05439 0.05381 -0.20843 0.14657 -0.35852 0.15276 0.85781 0.54504 0.20960 3.01082 -0.21459 -0.21464 3.01085 0.20819 3.01234 -0.21463 -0.21469 3.01238 0.85789 0.15274 -0.35848 0.14653 -0.20840 0.05378 0.04545 0.09621 -0.08330 -0.08334 0.09618 0.04543 0.04510 0.09544 -0.08448 -0.08451 0.09541 0.04509 -0.71087 -0.71051 -0.71085 -0.11136 -0.11177 -0.71050 -0.11175 -0.11138 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 -0.001532 0.001513 -0.004471 0.002276 -0.004127 0.011903 -0.018811 -0.018804 -0.065846 -0.018804 -0.018811 0.011902 -0.004126 0.002275 -0.004470 0.001513 -0.001531 -0.001524 0.001506 -0.004462 0.002259 -0.004117 0.011891 -0.065791 -0.059888 -0.311229 -0.014832 -0.014831 -0.311230 -0.059901 -0.311371 -0.014840 -0.014839 -0.311373 0.011890 -0.004117 0.002259 -0.004461 0.001506 -0.001524 0.000358 0.000757 0.000723 0.000723 0.000757 0.000358 0.000357 0.000755 0.000721 0.000721 0.000755 0.000357 -0.000177 -0.000177 -0.000177 0.000219 0.000219 -0.000177 0.000219 0.000219 -0.003057 0.001556 -0.006393 0.003079 -0.011191 0.001061 -0.002423 -0.002417 -0.013169 -0.002416 -0.002424 0.001060 -0.011190 0.003079 -0.006393 0.001556 -0.003056 -0.003046 0.001547 -0.006381 0.003057 -0.011181 0.001031 -0.013156 0.029053 0.166748 -0.001193 -0.001193 0.166755 0.029065 0.166827 -0.001194 -0.001193 0.166835 0.001029 -0.011181 0.003056 -0.006381 0.001546 -0.003045 -0.000118 -0.000299 0.000036 0.000036 -0.000299 -0.000118 -0.000117 -0.000297 0.000039 0.000039 -0.000296 -0.000117 -0.000077 -0.000077 -0.000077 -0.000078 -0.000079 -0.000077 -0.000079 -0.000078 0.004589 -0.003069 0.010864 -0.005355 0.015317 -0.012964 0.021235 0.021221 0.079016 0.021220 0.021235 -0.012962 0.015317 -0.005354 0.010863 -0.003069 0.004588 0.004570 -0.003053 0.010843 -0.005316 0.015299 -0.012921 0.078947 0.030835 0.144481 0.016025 0.016024 0.144475 0.030836 0.144544 0.016034 0.016033 0.144537 -0.012920 0.015298 -0.005314 0.010842 -0.003052 0.004569 -0.000240 -0.000459 -0.000759 -0.000759 -0.000459 -0.000240 -0.000240 -0.000459 -0.000759 -0.000759 -0.000459 -0.000240 0.000254 0.000254 0.000254 -0.000141 -0.000141 0.000254 -0.000141 -0.000141 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 0.000169 0.000361 0.000403 0.000668 0.001263 0.008337 -0.002473 0.002473 0.000001 -0.002472 0.002474 -0.008337 -0.001263 -0.000668 -0.000403 -0.000361 -0.000169 0.000168 0.000361 0.000402 0.000668 0.001262 0.008343 0.000001 -0.000000 0.024722 0.003881 -0.003882 -0.024726 -0.000001 0.024746 0.003884 -0.003884 -0.024754 -0.008343 -0.001262 -0.000667 -0.000402 -0.000361 -0.000168 0.000330 0.000696 0.001036 -0.001036 -0.000696 -0.000330 0.000330 0.000696 0.001036 -0.001036 -0.000696 -0.000330 0.002120 0.002119 -0.002120 -0.000536 0.000537 -0.002119 -0.000537 0.000536 0.002646 -0.001666 0.004118 -0.005017 0.012539 0.006034 0.000395 0.000384 0.000001 -0.000382 -0.000397 -0.006035 -0.012539 0.005016 -0.004118 0.001666 -0.002645 -0.002636 0.001657 -0.004106 0.004998 -0.012530 -0.006071 -0.000002 0.000000 -0.024451 -0.005277 0.005278 0.024456 -0.000001 0.024470 0.005281 -0.005282 -0.024479 0.006071 0.012529 -0.004997 0.004106 -0.001657 0.002635 -0.000318 -0.000836 -0.002094 0.002094 0.000836 0.000318 0.000318 0.000836 0.002094 -0.002093 -0.000836 -0.000318 -0.001721 0.001720 0.001721 -0.000178 -0.000178 -0.001720 0.000178 0.000178 -0.000133 -0.000118 0.000225 -0.000811 0.001934 0.007360 -0.022181 0.022182 0.076863 0.022181 -0.022181 0.007359 0.001934 -0.000811 0.000225 -0.000118 -0.000133 0.000132 0.000118 -0.000225 0.000811 -0.001933 -0.007372 -0.076791 -0.083032 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GATCHAN13 ISARFRAZ 2024-11-15T00:00:00.000 0 spe 1 2 Version=ES64L-G16RevA.03 State=2-A HF=-2976.4331759 S2=0.781208 S2-1=0. S2A=0.750435 RMSD=7.914e-09 Dipole=0.0000054,0.0007343,1.9982159 Quadrupole=23.2513715,10.3146466,-33.5660182,0.0007771,0.0000168,0.0030448 PG=C01 [X(C36H20S4)] 0 -8.170524 -0.714814 -2.336545 0 -7.059496 -1.409457 -1.95795 0 -5.868931 -0.721074 -1.551951 0 -4.71658 -1.405123 -1.16277 0 -3.562226 -0.71853 -0.760672 0 -2.374989 -1.398039 -0.380773 0 -1.232139 -0.727821 0.001436 0 -1.232129 0.727836 0.001439 0 0.000009 1.404201 0.398896 0 1.232135 0.727818 0.001438 0 1.232126 -0.72784 0.001434 0 2.374966 -1.398067 -0.380789 0 3.562212 -0.71857 -0.760683 0 4.716556 -1.405174 -1.16279 0 5.868917 -0.721136 -1.551962 0 7.059473 -1.40953 -1.957971 0 8.17051 -0.714898 -2.336556 0 8.170518 0.714845 -2.336547 0 7.059487 1.409483 -1.957953 0 5.868925 0.721095 -1.551953 0 4.716571 1.405139 -1.162773 0 3.562221 0.718539 -0.760674 0 2.374983 1.398043 -0.380772 0 -0.000012 -1.404208 0.398893 0 -0.000036 -2.537124 1.207982 0 -1.459228 -3.270651 1.835999 0 -0.671292 -4.385015 2.903642 0 0.671088 -4.385038 2.903669 0 1.459106 -3.270702 1.836058 0 0.000036 2.537114 1.207994 0 1.459234 3.270621 1.836023 0 0.671304 4.384987 2.903668 0 -0.671077 4.385012 2.903702 0 -1.459102 3.270675 1.836097 0 -2.374967 1.398071 -0.380785 0 -3.562214 0.718579 -0.760681 0 -4.716554 1.405189 -1.16279 0 -5.868918 0.721157 -1.551961 0 -7.059471 1.409557 -1.95797 0 -8.170511 0.714929 -2.336555 0 -7.059007 -2.501752 -1.959 0 -4.71472 -2.498148 -1.169659 0 -2.369862 -2.486765 -0.463153 0 2.369826 -2.486792 -0.463185 0 4.714681 -2.498199 -1.169693 0 7.058968 -2.501825 -1.959035 0 7.058993 2.501779 -1.959003 0 4.714707 2.498164 -1.169663 0 2.369853 2.486769 -0.463155 0 -2.369823 2.486795 -0.463184 0 -4.714675 2.498214 -1.169693 0 -7.058961 2.501852 -1.959035 0 1.298584 5.037233 3.512623 0 -1.298568 -5.037265 3.512596 0 -1.298302 5.037281 3.512689 0 -9.071508 1.248913 -2.64454 0 -9.07153 -1.248786 -2.644522 0 1.298315 -5.037311 3.512648 0 9.071509 -1.248878 -2.64454 0 9.071522 1.248821 -2.644525