Gaussian 16 GINC-SGE51 ROOT Title Card Required ES64L-G16RevC.01 7-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 12 21 21 126 (5D, 7F) 6-311G(d) 30 30 C1[X(C6H6)] C1[X(C6H6)] RM062X 6-311G(d) FOpt #p m062x6-311g(d) opt freq guess=read geom=allcheck 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,6,7,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,5.3,6.3/rA:12C3C3C3C3HCCHHHHH/rB:s1;s1s2;s3;s2;s4;s4s6;s7;s7;s6;s6;s1;/rC:;;;;;;;;;;;; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/Opt_Prod_Iso_193_C24/Opt_Prod_Iso_193_C24.log chk=Opt_Prod_Iso_193 nproc=24 mem=50gb #p m062x 6-311g(d) opt freq guess=read geom=allcheck 1/18=20,19=15,26=3,29=7,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=1,11=2,14=-4,25=1,30=1,71=1,74=-55,116=-2/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1,11=2,14=-2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=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 Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 1 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_Prod_Iso_193_C24.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 4 4 6 6 6 7 7 2 3 12 3 5 4 6 7 7 10 11 8 9 1.3157 1.4442 1.0799 1.4442 1.0799 1.313 1.4655 1.4655 1.5311 1.0882 1.0882 1.0882 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 3 1 3 2 3 4 4 7 7 10 4 4 6 6 8 1 1 2 2 3 4 6 6 6 6 6 7 7 7 7 7 12 12 5 5 4 7 10 11 10 11 11 8 9 8 9 9 148.2877 148.8121 148.2827 148.8122 152.9154 148.5151 119.2829 119.2652 117.383 117.3543 114.0168 119.27 119.2684 117.3616 117.3689 114.0265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A17 A18 A19 A20 1 3 1 3 3 4 3 4 4 6 4 6 5 8 5 8 -1 -1 -2 -2 207.1102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 207.3627 180.0259 161.3 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 12 2 12 1 5 2 2 2 3 3 10 10 11 11 1 1 1 2 2 3 3 3 4 4 6 6 6 6 2 3 4 3 3 4 6 6 7 7 7 7 7 7 5 12 7 5 4 7 10 11 8 9 8 9 8 9 -0.1331 179.9573 179.9793 179.9077 0.0786 -0.0111 -112.9767 113.1323 74.1022 -74.0204 -141.629 0.0107 0.0027 141.6424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 132 A 126 A 222 132 192.0993993651 12 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 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= 126 RedAO= T EigKep= 2.68D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Berny optimization. local minimum Step number 5 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00970 0.01675 0.02237 0.02417 0.03002 0.03575 0.04750 0.06975 0.08625 0.10527 0.12301 0.13737 0.14622 0.15606 0.16000 0.16035 0.29525 0.32966 0.34274 0.34532 0.34943 0.35026 0.35039 0.35748 0.36007 0.36557 0.38178 0.57372 0.66386 -8.90513300e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.48302 2.72755 2.03781 2.72756 2.03780 2.47432 2.76926 2.76927 2.89431 2.05216 2.05216 2.05217 2.05217 2.58537 2.59958 2.58536 2.59961 2.66903 2.59174 2.07913 2.07912 2.04685 2.04683 1.99522 2.07916 2.07916 2.04681 2.04683 1.99521 3.61417 3.61903 3.14156 2.81468 -0.00057 3.14137 3.14140 3.14124 0.00049 -0.00039 -1.97153 1.97139 1.29380 -1.29322 -2.47684 -0.00004 0.00005 2.47686 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00005 0.00005 0.00004 -0.00005 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00006 -0.00007 0.00003 0.00001 0.00001 -0.00005 -0.00005 0.00003 0.00000 -0.00005 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00009 -0.00008 0.00006 -0.00006 0.00011 0.00001 -0.00003 -0.00013 0.00005 -0.00001 -0.00004 -0.00003 -0.00003 -0.00007 -0.00007 -0.00008 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00009 -0.00007 0.00008 -0.00001 0.00000 0.00005 0.00005 0.00000 0.00001 -0.00006 0.00003 0.00003 0.00002 0.00002 -0.00005 0.00002 0.00005 -0.00002 -0.00005 0.00016 0.00007 0.00002 0.00010 -0.00010 0.00003 -0.00001 -0.00001 -0.00003 -0.00004 0.00007 0.00003 -0.00003 -0.00006 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00007 0.00009 -0.00007 0.00008 0.00000 -0.00001 0.00007 0.00008 -0.00006 -0.00006 -0.00003 0.00004 0.00004 -0.00003 -0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00016 0.00006 0.00002 0.00010 -0.00009 0.00003 0.00007 -0.00010 0.00003 -0.00010 0.00018 0.00005 -0.00005 -0.00019 2.48307 2.72755 2.03779 2.72755 2.03779 2.47430 2.76924 2.76924 2.89433 2.05217 2.05217 2.05217 2.05217 2.58529 2.59967 2.58528 2.59968 2.66903 2.59173 2.07921 2.07920 2.04678 2.04677 1.99520 2.07920 2.07920 2.04678 2.04679 1.99519 3.61418 3.61903 3.14154 2.81466 -0.00041 3.14143 3.14142 3.14134 0.00040 -0.00036 -1.97146 1.97130 1.29383 -1.29331 -2.47666 0.00001 0.00000 2.47667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.000168 0.000053 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.103879e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 4 4 6 6 6 7 7 2 3 12 3 5 4 6 7 7 10 11 8 9 1.314 1.4434 1.0784 1.4434 1.0784 1.3094 1.4654 1.4654 1.5316 1.086 1.086 1.086 1.086 -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 2 3 1 3 2 3 4 4 7 7 10 4 4 6 6 8 1 1 2 2 3 4 6 6 6 6 6 7 7 7 7 7 12 12 5 5 4 7 10 11 10 11 11 8 9 8 9 9 148.1306 148.9451 148.13 148.9464 152.9241 148.4959 119.1256 119.125 117.2756 117.2747 114.3179 119.1271 119.1271 117.2733 117.2748 114.3169 -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 A17 A18 A19 1 3 1 3 4 3 4 6 4 5 8 5 -1 -1 -2 207.0764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 207.3554 179.9979 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 12 2 12 1 5 2 2 2 3 3 10 10 11 1 1 1 2 2 3 3 3 4 4 6 6 6 2 3 4 3 3 4 6 6 7 7 7 7 7 5 12 7 5 4 7 10 11 8 9 8 9 8 -0.0325 179.987 179.9892 179.9797 0.0282 -0.0224 -112.9606 112.9526 74.1291 -74.0958 -141.9123 -0.0021 0.0031 -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 0.000000 1.315666 0.000000 1.444217 1.444154 0.000000 2.680593 2.680677 1.313003 0.000000 2.305284 1.079896 2.433114 3.537201 0.000000 3.849602 4.103076 2.674502 1.465486 4.998680 0.000000 4.103113 3.850016 2.674575 1.465470 4.490189 1.531054 0.000000 4.678641 4.308282 3.275934 2.211594 4.831647 2.249391 1.088191 0.000000 4.678233 4.307731 3.275636 2.211573 4.830642 2.249470 1.088185 1.825536 0.000000 4.307357 4.678251 3.275694 2.211745 5.596018 1.088184 2.249631 3.121118 2.531807 0.000000 4.307697 4.678494 3.275794 2.211563 5.596552 1.088198 2.249313 2.531209 3.120978 1.825441 0.000000 1.079889 2.305306 2.433168 3.536995 3.152942 4.489481 4.998507 5.596260 5.596021 4.830165 4.830446 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,6,7,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,5.3,6.3/rA:12C3C3C3C3HCCHHHHH/rB:s1;s1s2;s3;s2;s4;s4s6;s7;s7;s6;s6;s1;/rC:;;;;;;;;;;;; 12.8669826 2.2567246 1.9702593 -10.58113 -10.57988 -10.56848 -10.52889 -10.52853 -10.51767 -1.00813 -0.93851 -0.74572 -0.67689 -0.66625 -0.62879 -0.56497 -0.53525 -0.45153 -0.44672 -0.43057 -0.41627 -0.35055 -0.31650 -0.25019 0.02394 0.08420 0.09831 0.10076 0.10455 0.13838 0.16492 0.16683 0.19996 0.23045 0.24272 0.25095 0.29102 0.29211 0.35072 0.38306 0.39774 0.40592 0.41699 0.44290 0.45151 0.50030 0.52016 0.53299 0.54950 0.55622 0.56456 0.58327 0.64527 0.65499 0.66946 0.67033 0.67183 0.68281 0.70241 0.71726 0.75080 0.80597 0.81062 0.90799 0.93715 0.96844 0.96904 1.09432 1.10712 1.21255 1.21737 1.22202 1.26805 1.40207 1.44959 1.47302 1.49942 1.53703 1.55809 1.62223 1.65927 1.69186 1.70372 1.74849 1.76028 1.80818 1.80855 1.84398 1.87367 1.93061 1.97506 1.99430 1.99792 2.11422 2.24279 2.25329 2.27397 2.44851 2.45190 2.54386 2.61183 2.68871 2.74835 2.76845 2.78524 2.86805 2.87288 2.89028 2.89467 2.99913 3.00401 3.09021 3.17380 3.24316 3.26144 3.26688 3.33881 3.40434 3.57800 3.57920 3.71752 4.14639 4.29143 23.29223 23.59673 23.89382 23.93045 24.38810 24.56788 1-A. 1.9047 -0.0003 0.0011 1.9047 -30.7732 -32.9212 -36.6241 -0.0001 0.0021 0.0014 2.6663 0.5183 -3.1846 -0.0001 0.0021 0.0014 17.5320 -0.0041 0.0026 8.3035 0.0027 0.0011 -4.3758 -0.0001 0.0041 0.0060 -664.3732 -143.9330 -54.0749 0.0079 0.0240 -0.0028 0.0068 0.0011 0.0001 -105.4055 -119.5065 -32.4021 0.0125 0.0030 -0.0006 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,6,7,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,5.3,6.3/rA:12C3C3C3C3HCCHHHHH/rB:s1;s1s2;s3;s2;s4;s4s6;s7;s7;s6;s6;s1;/rC:;;;;;;;;;;;; 0.000000 1.313960 0.000000 1.443355 1.443364 0.000000 2.676404 2.676416 1.309351 0.000000 2.301301 1.078360 2.431659 3.533255 0.000000 3.845453 4.098798 2.670896 1.465430 4.994623 0.000000 4.098804 3.845504 2.670917 1.465436 4.486514 1.531605 0.000000 4.670933 4.300877 3.269178 2.208175 4.825567 2.247099 1.085960 0.000000 4.670804 4.300749 3.269066 2.208175 4.825366 2.247115 1.085959 1.824789 0.000000 4.300642 4.670769 3.269012 2.208152 5.588555 1.085958 2.247124 3.116899 2.526918 0.000000 4.300773 4.670868 3.269112 2.208146 5.588704 1.085958 2.247113 2.526878 3.116907 1.824797 0.000000 1.078361 2.301305 2.431643 3.533228 3.145558 4.486430 4.994607 5.588697 5.588609 4.825266 4.825367 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,6,7,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,5.3,6.3/rA:12C3C3C3C3HCCHHHHH/rB:s1;s1s2;s3;s2;s4;s4s6;s7;s7;s6;s6;s1;/rC:;;;;;;;;;;;; 12.8887369 2.2622998 1.9749796 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= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 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= 126 RedAO= T EigKep= 2.63D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 7.49380563e-01 -1.35802425e-04 4.23494892e-04 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 1 6 6 1 1 1 1 1 0.000237254 0.001182289 0.000051615 0.000165438 -0.001166458 -0.000066630 0.003320704 -0.000085820 -0.000052426 -0.004061432 0.000062967 0.000050373 0.000408901 -0.001054533 0.000025597 0.000931157 -0.001713693 0.000030568 0.000982430 0.001673909 -0.000028321 -0.000634622 -0.000851371 -0.001000448 -0.000598955 -0.000858188 0.001009415 -0.000582881 0.000892363 0.001000765 -0.000606785 0.000877626 -0.000994268 0.000438791 0.001040911 -0.000026239 0.004061432 0.001166960 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -232.020616784004 -232.020617280085 -0.000000496081 -232.020617307645 -0.000000027560 -232.020617310930 -0.000000003285 -232.020617311523 -0.000000000593 -232.020617311595 -0.000000000071 -232.020617311609 -0.000000000014 -232.020617311610 -0.000000000001 -232.020617312 8 2.311089554000e+02 -9.225079353654e+02 2.670680576356e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6678834603 LenY= 6678816738 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. (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT404.900S Sun Apr 7 12:05:36 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H C C H H H H H -0.187989 -0.188055 0.016427 -0.084616 0.235503 -0.471408 -0.471412 0.229016 0.229012 0.229007 0.229002 0.235513 0.00000 -10.58032 -10.57905 -10.56770 -10.52845 -10.52809 -10.51703 -1.00857 -0.93872 -0.74673 -0.67739 -0.66633 -0.62918 -0.56498 -0.53626 -0.45142 -0.44704 -0.43093 -0.41736 -0.35047 -0.31603 -0.25065 0.02453 0.08513 0.09848 0.10120 0.10467 0.13863 0.16508 0.16686 0.19999 0.23081 0.24347 0.25128 0.29164 0.29228 0.35068 0.38326 0.39851 0.40591 0.41785 0.44422 0.45225 0.50101 0.52081 0.53305 0.55043 0.55738 0.56437 0.58414 0.64608 0.65534 0.66963 0.67093 0.67242 0.68287 0.70275 0.71740 0.75105 0.80791 0.81148 0.90908 0.93953 0.96899 0.97045 1.09503 1.10876 1.21352 1.21832 1.22237 1.26876 1.40318 1.45060 1.47351 1.50017 1.53788 1.55986 1.62165 1.65998 1.69145 1.70355 1.74849 1.76051 1.80912 1.81019 1.84507 1.87485 1.93251 1.97642 1.99583 1.99787 2.11636 2.24380 2.25565 2.27646 2.45177 2.45535 2.54503 2.61430 2.68794 2.75209 2.76919 2.78723 2.86863 2.87350 2.89138 2.89598 3.00055 3.00579 3.09353 3.17662 3.24643 3.26272 3.27090 3.34148 3.40538 3.57928 3.58264 3.72037 4.15223 4.29224 23.29293 23.60009 23.89527 23.93104 24.39583 24.58212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H C C H H H H H -0.188263 -0.188264 0.017145 -0.085662 0.235482 -0.472391 -0.472392 0.229716 0.229716 0.229716 0.229716 0.235481 0.00000 7.44693968e-01 -2.45677876e-05 8.38088974e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8928 -0.0001 0.0002 1.8928 -30.7904 -32.9382 -36.5807 -0.0001 0.0003 0.0003 2.6460 0.4982 -3.1442 -0.0001 0.0003 0.0003 17.5605 -0.0005 0.0007 8.2410 0.0009 -0.0004 -4.3971 -0.0001 0.0005 0.0008 -662.5703 -143.7660 -53.9323 -0.0006 0.0040 0.0001 0.0014 -0.0002 0.0002 -105.3272 -119.1236 -32.3206 0.0025 0.0004 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -232.0206173 4.413E-9 1.296E-5 1.9659131,0.3708412,-2.3367543,-0.0265107,-0.0619553,0.0086954 C01 [X(C6H6)] -0.7445137 0.0124169 0.0106915 0.000008293 -0.000040284 0.000012956 0.000012897 0.000036114 -0.000017824 0.000006793 0.000003979 0.000005858 0.000002728 0.000002572 -0.000004933 -0.000006292 -0.000010997 0.000007554 -0.000028160 0.000003834 0.000001320 -0.000024948 -0.000007138 0.000001728 0.000006587 0.000001491 -0.000001392 0.000007387 0.000000449 0.000000923 0.000010362 -0.000001092 0.000000703 0.000010960 -0.000001158 -0.000001403 -0.000006607 0.000012230 -0.000005491 72.0642 AuxInfo=1/0/N:1,2,6,7,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,5.3,6.3/rA:12C3C3C3C3HCCHHHHH/rB:s1;s1s2;s3;s2;s4;s4s6;s7;s7;s6;s6;s1;/rC:;;;;;;;;;;;; Gaussian 16 GINC-SGE51 ROOT Title Card Required ES64L-G16RevC.01 30 C1[X(C6H6)] RM062X 6-311G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,6,7,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,5.3,6.3/rA:12C3C3C3C3HCCHHHHH/rB:s1;s1s2;s3;s2;s4;s4s6;s7;s7;s6;s6;s1;/rC:;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 1 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_Prod_Iso_193_C24.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 4 4 6 6 6 7 7 2 3 12 3 5 4 6 7 7 10 11 8 9 1.314 1.4434 1.0784 1.4434 1.0784 1.3094 1.4654 1.4654 1.5316 1.086 1.086 1.086 1.086 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 2 3 1 3 2 3 4 4 7 7 10 4 4 6 6 8 1 1 2 2 3 4 6 6 6 6 6 7 7 7 7 7 12 12 5 5 4 7 10 11 10 11 11 8 9 8 9 9 148.1306 148.9451 148.13 148.9464 152.9241 148.4959 119.1256 119.125 117.2756 117.2747 114.3179 119.1271 119.1271 117.2733 117.2748 114.3169 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 A17 A18 A19 A20 1 3 1 3 3 4 3 4 4 6 4 6 5 8 5 8 -1 -1 -2 -2 207.0764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 207.3554 179.9979 161.2695 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 12 2 12 1 5 2 2 2 3 3 10 10 11 11 1 1 1 2 2 3 3 3 4 4 6 6 6 6 2 3 4 3 3 4 6 6 7 7 7 7 7 7 5 12 7 5 4 7 10 11 8 9 8 9 8 9 -0.0325 179.987 179.9892 179.9797 0.0282 -0.0224 -112.9606 112.9526 74.1291 -74.0958 -141.9123 -0.0021 0.0031 141.9134 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. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00114 0.00195 0.00653 0.00887 0.01616 0.02558 0.03925 0.04591 0.05162 0.05722 0.05861 0.06806 0.06994 0.07082 0.08159 0.11704 0.16581 0.24835 0.26079 0.30762 0.31372 0.32381 0.35132 0.35317 0.35901 0.36366 0.37919 0.38003 0.58993 0.68056 Angle between quadratic step and forces= 63.99 degrees. 1 2 0.00010514 0.00000003 0.00000004 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.48302 2.72755 2.03781 2.72756 2.03780 2.47432 2.76926 2.76927 2.89431 2.05216 2.05216 2.05217 2.05217 2.58537 2.59958 2.58536 2.59961 2.66903 2.59174 2.07913 2.07912 2.04685 2.04683 1.99522 2.07916 2.07916 2.04681 2.04683 1.99521 3.61417 3.61903 3.14156 2.81468 -0.00057 3.14137 3.14140 3.14124 0.00049 -0.00039 -1.97153 1.97139 1.29380 -1.29322 -2.47684 -0.00004 0.00005 2.47686 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00017 0.00019 -0.00016 0.00017 -0.00002 -0.00003 0.00009 0.00010 -0.00005 -0.00003 -0.00008 0.00007 0.00007 -0.00001 -0.00003 -0.00006 0.00001 -0.00009 0.00004 -0.00015 0.00057 0.00023 0.00019 0.00035 -0.00049 0.00039 0.00014 0.00001 -0.00023 -0.00035 0.00021 0.00004 -0.00005 -0.00023 0.00004 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00017 0.00019 -0.00016 0.00017 -0.00002 -0.00003 0.00009 0.00010 -0.00005 -0.00003 -0.00008 0.00007 0.00007 -0.00001 -0.00003 -0.00006 0.00001 -0.00009 0.00004 -0.00015 0.00057 0.00023 0.00019 0.00035 -0.00049 0.00039 0.00014 0.00001 -0.00023 -0.00035 0.00021 0.00004 -0.00005 -0.00023 2.48307 2.72754 2.03779 2.72754 2.03779 2.47430 2.76922 2.76922 2.89433 2.05217 2.05217 2.05217 2.05217 2.58519 2.59978 2.58519 2.59978 2.66901 2.59171 2.07923 2.07923 2.04680 2.04680 1.99515 2.07923 2.07923 2.04680 2.04680 1.99515 3.61417 3.61895 3.14159 2.81453 0.00000 -3.14159 3.14159 3.14159 0.00000 0.00000 -1.97139 1.97140 1.29357 -1.29357 -2.47662 0.00000 0.00000 2.47662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.000344 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.172278e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 4 4 6 6 6 7 7 2 3 12 3 5 4 6 7 7 10 11 8 9 1.314 1.4434 1.0784 1.4434 1.0784 1.3094 1.4654 1.4654 1.5316 1.086 1.086 1.086 1.086 -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 2 3 1 3 2 3 4 4 7 7 10 4 4 6 6 8 1 1 2 2 3 4 6 6 6 6 6 7 7 7 7 7 12 12 5 5 4 7 10 11 10 11 11 8 9 8 9 9 148.1306 148.9451 148.13 148.9464 152.9241 148.4959 119.1256 119.125 117.2756 117.2747 114.3179 119.1271 119.1271 117.2733 117.2748 114.3169 -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 A17 A18 A19 1 3 1 3 4 3 4 6 4 5 8 5 -1 -1 -2 207.0764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 207.3554 179.9979 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 12 2 12 1 5 2 2 2 3 3 10 10 11 1 1 1 2 2 3 3 3 4 4 6 6 6 2 3 4 3 3 4 6 6 7 7 7 7 7 5 12 7 5 4 7 10 11 8 9 8 9 8 -0.0325 -180.013 179.9892 179.9797 0.0282 -0.0224 -112.9606 112.9526 74.1291 -74.0958 -141.9123 -0.0021 0.0031 -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 6-311G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 132 A 126 A 126 222 132 21 21 192.3103050181 12 12 12 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.313960 0.000000 1.443355 1.443364 0.000000 2.676404 2.676416 1.309351 0.000000 2.301301 1.078360 2.431659 3.533255 0.000000 3.845453 4.098798 2.670896 1.465430 4.994623 0.000000 4.098804 3.845504 2.670917 1.465436 4.486514 1.531605 0.000000 4.670933 4.300877 3.269178 2.208175 4.825567 2.247099 1.085960 0.000000 4.670804 4.300749 3.269066 2.208175 4.825366 2.247115 1.085959 1.824789 0.000000 4.300642 4.670769 3.269012 2.208152 5.588555 1.085958 2.247124 3.116899 2.526918 0.000000 4.300773 4.670868 3.269112 2.208146 5.588704 1.085958 2.247113 2.526878 3.116907 1.824797 0.000000 1.078361 2.301305 2.431643 3.533228 3.145558 4.486430 4.994607 5.588697 5.588609 4.825266 4.825367 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,6,7,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,5.3,6.3/rA:12C3C3C3C3HCCHHHHH/rB:s1;s1s2;s3;s2;s4;s4s6;s7;s7;s6;s6;s1;/rC:;;;;;;;;;;;; 12.8887369 2.2622998 1.9749796 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= 126 RedAO= T EigKep= 2.63D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -232.020617311610 -232.020617312 1 2.311089554052e+02 -9.225079382006e+02 2.670680604657e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6678834603 LenY= 6678816738 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. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 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. 3605 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=54993492. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.65D-15 2.56D-09 XBig12= 5.63D+01 5.33D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.65D-15 2.56D-09 XBig12= 3.14D+00 4.23D-01. 36 vectors produced by pass 2 Test12= 5.65D-15 2.56D-09 XBig12= 8.36D-02 9.70D-02. 36 vectors produced by pass 3 Test12= 5.65D-15 2.56D-09 XBig12= 4.69D-04 7.96D-03. 36 vectors produced by pass 4 Test12= 5.65D-15 2.56D-09 XBig12= 2.54D-06 2.84D-04. 36 vectors produced by pass 5 Test12= 5.65D-15 2.56D-09 XBig12= 7.69D-09 1.77D-05. 21 vectors produced by pass 6 Test12= 5.65D-15 2.56D-09 XBig12= 2.45D-11 8.58D-07. 4 vectors produced by pass 7 Test12= 5.65D-15 2.56D-09 XBig12= 5.94D-14 5.30D-08. 1 vectors produced by pass 8 Test12= 5.65D-15 2.56D-09 XBig12= 1.56D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 242 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.769 0.000 59.688 0.001 0.000 36.534 102.874 0.000 76.291 0.003 -0.001 46.102 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT481S Sun Apr 7 12:05:57 2024 -10.58032 -10.57905 -10.56770 -10.52845 -10.52809 -10.51703 -1.00857 -0.93872 -0.74673 -0.67739 -0.66633 -0.62918 -0.56498 -0.53626 -0.45142 -0.44704 -0.43093 -0.41736 -0.35047 -0.31603 -0.25065 0.02453 0.08513 0.09848 0.10120 0.10467 0.13863 0.16508 0.16686 0.19999 0.23081 0.24347 0.25128 0.29164 0.29228 0.35068 0.38326 0.39851 0.40591 0.41785 0.44422 0.45225 0.50101 0.52081 0.53305 0.55043 0.55738 0.56437 0.58414 0.64608 0.65534 0.66963 0.67093 0.67242 0.68287 0.70275 0.71740 0.75105 0.80791 0.81148 0.90908 0.93953 0.96899 0.97045 1.09503 1.10876 1.21352 1.21832 1.22237 1.26876 1.40318 1.45060 1.47351 1.50017 1.53788 1.55986 1.62165 1.65998 1.69145 1.70355 1.74849 1.76051 1.80912 1.81019 1.84507 1.87485 1.93251 1.97642 1.99583 1.99787 2.11636 2.24380 2.25565 2.27646 2.45177 2.45535 2.54503 2.61430 2.68794 2.75209 2.76919 2.78723 2.86863 2.87350 2.89138 2.89598 3.00055 3.00579 3.09353 3.17662 3.24643 3.26272 3.27090 3.34148 3.40538 3.57928 3.58264 3.72037 4.15223 4.29224 23.29293 23.60009 23.89527 23.93104 24.39583 24.58212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H C C H H H H H -0.188263 -0.188264 0.017146 -0.085662 0.235482 -0.472391 -0.472392 0.229716 0.229716 0.229716 0.229716 0.235481 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 7 C C C C C C 0.047218 0.047218 0.017146 -0.085662 -0.012959 -0.012960 0.00000 7.44693826e-01 -2.45528831e-05 8.36735310e-05 9.37691336e+01 2.46972300e-05 5.96884055e+01 1.40669167e-03 -3.17051512e-04 3.65339709e+01 -6.3056 0.0005 0.0005 0.0007 10.2684 19.9468 165.1172 169.3934 269.0135 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 165.1093 169.3893 269.0087 412.2265 518.1095 579.9170 675.5915 794.9989 910.2493 916.9491 917.3516 925.0363 1003.0392 1032.1140 1047.5484 1080.6914 1095.6803 1096.6390 1171.1300 1319.9840 1475.5148 1514.5761 1668.7423 1990.0651 3129.2577 3130.3144 3202.3899 3214.5295 3277.9478 3321.1947 3.0350 3.4001 2.2508 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