Gaussian 16 GINC-SGE51 SINDYJUL Title Card Required ES64L-G16RevC.01 12-Dec-2023 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 m062x 6-311g(d) opt freq 72.0642 0 1 AuxInfo=1/0/N:8,7,3,6,1,2/CRV:1.3,2.3,3.2,4.3,6.3/rA:12CC3C2HHC3C3C3HHHH/rB:s1;s1;s1;s1;s2;s3s6;s2;s8;s8;s6;s7;/rC:;;;;;;;;;;;; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/Opt_Prod_Iso_180/Opt_Prod_Iso_180.log chk=Opt_Prod_Iso_180 nproc=24 mem=50gb #p m062x 6-311g(d) opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4//1 5/5=2,38=5/2 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=2,25=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 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 1 1 12 12 12 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 0 0 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 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 3 6 6 7 8 8 2 3 4 5 6 8 7 7 11 12 9 10 1.5166 1.5039 1.1013 1.0904 1.452 1.3341 1.4503 1.3614 1.0865 1.0839 1.0843 1.0848 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 A17 A18 A19 2 2 2 3 3 4 1 1 6 1 2 2 7 3 3 6 2 2 9 1 1 1 1 1 1 2 2 2 3 6 6 6 7 7 7 8 8 8 3 4 5 4 5 5 6 8 8 7 7 11 11 6 12 12 9 10 10 105.2545 110.8304 114.9082 104.075 114.2649 107.0213 104.5355 128.7746 123.4602 103.4447 109.7487 122.968 126.9678 112.206 123.2278 124.2809 121.9389 120.9645 117.068 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 4 4 5 5 2 4 5 1 1 8 8 1 1 6 6 1 1 2 2 11 11 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 6 6 6 6 2 2 2 2 2 2 3 3 3 6 6 6 6 8 8 8 8 7 7 7 7 7 7 6 8 6 8 6 8 7 7 7 7 11 7 11 9 10 9 10 6 12 3 12 3 12 20.7142 -139.1498 -91.2152 108.9208 147.3187 -12.5454 -21.0896 95.5498 -148.0875 -12.4393 173.6054 148.7951 -25.1602 -13.4396 164.5589 -169.8972 8.1013 14.4078 -171.4953 -1.2396 -175.2633 172.4118 -1.6118 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|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 222 132 199.9657495423 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= 8.82D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Berny optimization. local minimum Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.01009 0.01594 0.02221 0.02605 0.03200 0.03674 0.04424 0.07173 0.11352 0.11406 0.15500 0.15981 0.16018 0.16153 0.20264 0.23033 0.24585 0.29779 0.30926 0.33471 0.34761 0.35274 0.35421 0.35497 0.35558 0.35904 0.38137 0.50163 0.60020 -4.56184893e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.86114 2.84036 2.07884 2.06602 2.74465 2.52168 2.74576 2.57424 2.05348 2.04891 2.04986 2.05056 1.88288 1.94738 1.98733 1.84239 1.95806 1.84111 1.82366 2.25870 2.19952 1.80076 1.92879 2.14666 2.20770 1.96935 2.14788 2.16288 2.11946 2.12137 2.04231 0.12635 -2.96229 -1.88971 1.30483 2.31178 -0.77686 -0.17881 1.90516 -2.38155 -0.01899 3.13110 3.07203 -0.06106 -0.07447 3.05630 3.13052 -0.02189 0.17581 -3.04706 -0.10261 3.12107 3.03011 -0.02939 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00015 0.00007 -0.00003 0.00000 -0.00003 0.00006 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00008 -0.00002 0.00006 -0.00032 0.00009 0.00007 -0.00008 -0.00018 0.00027 -0.00009 -0.00001 -0.00006 0.00007 0.00003 -0.00007 0.00005 -0.00008 0.00007 0.00001 0.00018 -0.00013 0.00052 0.00021 0.00040 0.00010 -0.00010 -0.00024 -0.00030 -0.00019 -0.00029 0.00009 -0.00002 0.00028 0.00031 -0.00007 -0.00004 -0.00002 0.00014 0.00014 -0.00002 0.00025 0.00009 -0.00003 0.00009 -0.00004 0.00001 -0.00005 0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00009 -0.00017 0.00008 0.00019 0.00009 -0.00009 0.00011 0.00003 -0.00014 0.00003 -0.00004 0.00013 -0.00009 0.00000 0.00007 -0.00007 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00007 -0.00009 0.00011 0.00009 0.00003 -0.00012 -0.00007 -0.00005 -0.00004 -0.00002 -0.00001 -0.00001 0.00010 -0.00005 0.00006 -0.00005 -0.00001 0.00007 0.00002 0.00006 0.00001 0.00002 -0.00006 0.00004 -0.00002 -0.00005 -0.00001 0.00010 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00019 0.00013 -0.00014 0.00018 -0.00001 0.00004 -0.00015 0.00013 -0.00005 -0.00004 0.00007 -0.00003 0.00004 0.00000 -0.00003 -0.00009 0.00008 0.00001 0.00019 -0.00014 0.00045 0.00012 0.00052 0.00019 -0.00007 -0.00036 -0.00037 -0.00023 -0.00033 0.00007 -0.00003 0.00027 0.00041 -0.00012 0.00002 -0.00008 0.00013 0.00020 0.00000 0.00031 0.00010 2.86117 2.84030 2.07888 2.06600 2.74459 2.52166 2.74586 2.57422 2.05348 2.04890 2.04987 2.05056 1.88288 1.94719 1.98746 1.84225 1.95824 1.84109 1.82370 2.25855 2.19966 1.80071 1.92875 2.14673 2.20767 1.96939 2.14788 2.16285 2.11937 2.12145 2.04232 0.12654 -2.96243 -1.88926 1.30495 2.31230 -0.77667 -0.17888 1.90481 -2.38191 -0.01922 3.13077 3.07210 -0.06109 -0.07420 3.05671 3.13040 -0.02187 0.17574 -3.04693 -0.10241 3.12107 3.03042 -0.02929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.000632 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.951742e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 3 6 6 7 8 8 2 3 4 5 6 8 7 7 11 12 9 10 1.5141 1.5031 1.1001 1.0933 1.4524 1.3344 1.453 1.3622 1.0867 1.0842 1.0847 1.0851 -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 2 2 2 3 3 4 1 1 6 1 2 2 7 3 3 6 2 2 9 1 1 1 1 1 1 2 2 2 3 6 6 6 7 7 7 8 8 8 3 4 5 4 5 5 6 8 8 7 7 11 11 6 12 12 9 10 10 107.8808 111.5765 113.8654 105.5611 112.1886 105.4876 104.488 129.4142 126.0234 103.176 110.5115 122.9948 126.4917 112.8353 123.0647 123.9237 121.4361 121.5454 117.0158 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 4 4 5 5 2 4 5 1 1 8 8 1 1 6 6 1 1 2 2 11 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 6 6 6 2 2 2 2 2 2 3 3 3 6 6 6 6 8 8 8 8 7 7 7 7 7 6 8 6 8 6 8 7 7 7 7 11 7 11 9 10 9 10 6 12 3 12 3 7.2396 -169.7268 -108.2726 74.761 132.4555 -44.5109 -10.2453 109.1579 -136.4526 -1.0881 179.399 176.0142 -3.4987 -4.267 175.1133 179.3654 -1.2544 10.0733 -174.5837 -5.8792 178.8244 173.6126 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:8,7,3,6,1,2/CRV:1.3,2.3,3.2,4.3,6.3/rA:12CC3C2HHC3C3C3HHHH/rB:s1;s1;s1;s1;s2;s3s6;s2;s8;s8;s6;s7;/rC:;;;;;;;;;;;; 0.000000 1.516612 0.000000 1.503908 2.400431 0.000000 1.101287 2.168138 2.068850 0.000000 1.090408 2.209545 2.190561 1.762064 0.000000 2.348118 1.451963 2.334341 2.874222 3.281804 0.000000 2.319326 2.301623 1.450277 2.805305 3.255578 1.361408 0.000000 2.571796 1.334092 3.608361 3.219241 2.820527 2.454387 3.511352 0.000000 2.879863 2.118017 4.129120 3.469012 2.733185 3.441402 4.344531 1.084296 0.000000 3.529994 2.108533 4.353080 4.174862 3.860418 2.711577 3.942358 1.084830 1.850157 0.000000 3.394257 2.237326 3.381678 3.857152 4.289756 1.086508 2.193852 2.820400 3.898866 2.651564 0.000000 3.363849 3.342623 2.236273 3.760083 4.266657 2.165775 1.083902 4.492111 5.375272 4.781369 2.625568 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:8,7,3,6,1,2/CRV:1.3,2.3,3.2,4.3,6.3/rA:12CC3C2HHC3C3C3HHHH/rB:s1;s1;s1;s1;s2;s3s6;s2;s8;s8;s6;s7;/rC:;;;;;;;;;;;; 7.7187946 3.8523953 2.7046553 -10.58379 -10.56710 -10.55700 -10.55130 -10.54702 -10.54597 -0.98452 -0.86171 -0.81945 -0.72640 -0.63576 -0.60440 -0.56428 -0.52487 -0.50569 -0.46847 -0.42740 -0.41502 -0.39136 -0.32153 -0.25593 -0.06538 0.03377 0.07752 0.10025 0.11292 0.12049 0.13002 0.14737 0.16232 0.23267 0.25819 0.26782 0.33117 0.34467 0.36621 0.38893 0.40532 0.42327 0.43216 0.44324 0.46081 0.47988 0.48838 0.51506 0.54920 0.56700 0.57897 0.60500 0.61929 0.62814 0.63574 0.65505 0.66673 0.69461 0.69831 0.73721 0.74453 0.76230 0.78915 0.81288 0.86339 0.88429 0.89569 0.97852 1.00505 1.15934 1.17777 1.21036 1.27772 1.36106 1.39782 1.44519 1.48045 1.48757 1.56490 1.58833 1.61806 1.63247 1.70426 1.71396 1.75092 1.75688 1.86018 1.88629 1.89743 1.92849 1.95428 2.06946 2.13030 2.15113 2.16483 2.21959 2.23084 2.24168 2.36778 2.38458 2.42040 2.54096 2.60065 2.67678 2.70546 2.74016 2.81150 2.90637 2.92139 3.01276 3.07232 3.10844 3.19376 3.24100 3.26148 3.29740 3.33204 3.46846 3.55020 3.67567 3.83977 4.08609 4.43354 23.29945 23.64970 23.77258 23.87411 24.16533 24.26625 1-A. -2.5441 -1.7234 0.9720 3.2230 -39.0111 -33.5632 -38.2892 -4.0729 3.2356 1.6220 -2.0566 3.3913 -1.3347 -4.0729 3.2356 1.6220 -19.7539 -8.2332 2.7930 -7.9787 -11.2421 1.6412 -1.3565 0.7750 2.6320 3.9394 -417.8232 -210.4013 -59.4234 -31.2043 19.1434 -11.5566 1.5094 4.4318 4.0728 -108.1916 -87.9472 -47.8862 8.4010 6.4221 -2.0737 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:8,7,3,6,1,2/CRV:1.3,2.3,3.2,4.3,6.3/rA:12CC3C2HHC3C3C3HHHH/rB:s1;s1;s1;s1;s2;s3s6;s2;s8;s8;s6;s7;/rC:;;;;;;;;;;;; 0.000000 1.514052 0.000000 1.503054 2.439053 0.000000 1.100073 2.174285 2.087217 0.000000 1.093292 2.197060 2.166945 1.745785 0.000000 2.345660 1.452405 2.345878 3.022144 3.202559 0.000000 2.316460 2.313367 1.452994 2.939865 3.186231 1.362230 0.000000 2.576542 1.334413 3.738893 3.033944 2.907360 2.483909 3.592835 0.000000 2.872908 2.113574 4.264144 3.138060 2.896960 3.463680 4.421422 1.084741 0.000000 3.546570 2.115000 4.522859 4.030663 3.929291 2.767698 4.068540 1.085112 1.850260 0.000000 3.394414 2.238129 3.390961 4.023640 4.203281 1.086653 2.190237 2.834568 3.911307 2.685688 0.000000 3.363572 3.352444 2.237359 3.908371 4.195313 2.163286 1.084235 4.582055 5.465550 4.926754 2.613828 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:8,7,3,6,1,2/CRV:1.3,2.3,3.2,4.3,6.3/rA:12CC3C2HHC3C3C3HHHH/rB:s1;s1;s1;s1;s2;s3s6;s2;s8;s8;s6;s7;/rC:;;;;;;;;;;;; 8.0705809 3.7293587 2.5977038 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= 7.76D-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 -1.00093449e+00 -6.78041413e-01 3.82427599e-01 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 1 1 6 6 6 1 1 1 1 -0.000760297 0.000947050 0.002470008 -0.000513498 0.001823254 0.004116365 0.000726035 0.000316036 -0.001110896 -0.000269412 -0.000018071 0.000186207 -0.000048968 0.000135181 0.000283118 0.000471569 0.001590099 0.004413730 0.002385393 -0.000593464 -0.004872420 -0.001957794 -0.003320143 -0.004009017 -0.000070153 -0.000416295 -0.001022243 -0.000346761 -0.000480676 -0.000278116 0.000054155 0.000232444 0.000712825 0.000329731 -0.000215413 -0.000889561 0.004872420 0.001797253 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -232.028711424943 -232.028716762616 -0.000005337674 -232.028717567343 -0.000000804726 -232.028717744060 -0.000000176717 -232.028717852639 -0.000000108579 -232.028717885830 -0.000000033190 -232.028717892047 -0.000000006218 -232.028717892664 -0.000000000617 -232.028717892680 -0.000000000015 -232.028717892681 -0.000000000001 -232.028717893 10 2.311715352759e+02 -9.361364591753e+02 2.737676872180e+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) PT914.300S 2023-12-12T11:04:02.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H C C C H H H H -0.619945 0.041299 0.008493 0.278534 0.259220 -0.135663 -0.308987 -0.466808 0.238765 0.234858 0.242733 0.227500 0.00000 -10.58287 -10.56603 -10.56277 -10.54558 -10.54490 -10.54310 -0.98036 -0.86405 -0.81759 -0.72731 -0.63474 -0.60577 -0.56574 -0.51778 -0.51109 -0.47085 -0.42371 -0.41234 -0.39079 -0.32177 -0.25504 -0.06863 0.03778 0.07721 0.10353 0.11151 0.11793 0.13483 0.14904 0.16098 0.22704 0.25518 0.27434 0.32912 0.33906 0.36499 0.39628 0.40511 0.42209 0.44548 0.45972 0.47280 0.47458 0.48731 0.50585 0.53431 0.57179 0.58697 0.60055 0.60914 0.61944 0.63406 0.64862 0.66144 0.68938 0.70058 0.73735 0.75304 0.80483 0.81695 0.83569 0.90964 0.91321 0.93944 1.01379 1.05162 1.12507 1.14285 1.22271 1.25841 1.29389 1.32844 1.46525 1.48452 1.49608 1.57703 1.59701 1.62885 1.64344 1.66277 1.72351 1.77234 1.77261 1.82380 1.85333 1.91319 1.91843 1.95707 2.08603 2.10693 2.16142 2.16662 2.22894 2.23681 2.26881 2.37096 2.39635 2.42501 2.53564 2.61183 2.64323 2.69418 2.78429 2.83743 2.91103 2.92750 2.99185 3.07509 3.11221 3.19388 3.23343 3.26790 3.31032 3.34836 3.45970 3.56595 3.67511 3.80287 4.10940 4.48205 23.29612 23.65393 23.77369 23.87616 24.16326 24.26072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H C C C H H H H -0.626705 0.022316 0.010725 0.276210 0.267325 -0.133701 -0.314350 -0.447137 0.240736 0.236660 0.242190 0.225730 0.00000 -1.23268609e+00 -6.91040850e-01 1.97243349e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1332 -1.7565 0.5013 3.6267 -39.5457 -33.6424 -37.8086 -4.6677 1.4111 0.9064 -2.5468 3.3565 -0.8097 -4.6677 1.4111 0.9064 -26.7331 -8.4099 1.0760 -9.1066 -13.6395 2.2010 -0.1844 2.1493 1.0255 1.4366 -443.6122 -212.4668 -49.2110 -37.0184 8.6457 -12.8223 1.1574 1.3717 1.9093 -114.4482 -88.5362 -44.9161 3.9025 3.2572 -1.1609 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -232.0287179 6.523E-9 1.155E-5 -3.7827827,4.2624562,-0.4796736,0.7928261,-1.2240148,-0.4521706 C01 [X(C6H6)] -1.4088575 0.1527055 -0.1666101 0.000008733 0.000000627 0.000020217 0.000020972 0.000034414 0.000007728 0.000015301 -0.000019061 0.000004542 -0.000007137 0.000001668 -0.000009125 -0.000000541 -0.000005214 -0.000012358 -0.000027150 -0.000021437 0.000001012 -0.000010834 0.000007457 -0.000000997 -0.000002335 0.000004884 0.000003281 0.000005473 -0.000004301 -0.000001092 -0.000001905 -0.000006383 -0.000007288 0.000005519 0.000006232 -0.000005233 -0.000006096 0.000001116 -0.000000687 72.0642 AuxInfo=1/0/N:8,7,3,6,1,2/CRV:1.3,2.3,3.2,4.3,6.3/rA:12CC3C2HHC3C3C3HHHH/rB:s1;s1;s1;s1;s2;s3s6;s2;s8;s8;s6;s7;/rC:;;;;;;;;;;;; Gaussian 16 GINC-SGE51 SINDYJUL 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:8,7,3,6,1,2/CRV:1.3,2.3,3.2,4.3,6.3/rA:12CC3C2HHC3C3C3HHHH/rB:s1;s1;s1;s1;s2;s3s6;s2;s8;s8;s6;s7;/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 1 1 12 12 12 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_Prod_Iso_180.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 3 6 6 7 8 8 2 3 4 5 6 8 7 7 11 12 9 10 1.5141 1.5031 1.1001 1.0933 1.4524 1.3344 1.453 1.3622 1.0867 1.0842 1.0847 1.0851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 1 2 2 7 3 3 6 2 2 9 1 1 1 1 1 1 2 2 2 3 6 6 6 7 7 7 8 8 8 3 4 5 4 5 5 6 8 8 7 7 11 11 6 12 12 9 10 10 107.8808 111.5765 113.8654 105.5611 112.1886 105.4876 104.488 129.4142 126.0234 103.176 110.5115 122.9948 126.4917 112.8353 123.0647 123.9237 121.4361 121.5454 117.0158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 4 4 5 5 2 4 5 1 1 8 8 1 1 6 6 1 1 2 2 11 11 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 6 6 6 6 2 2 2 2 2 2 3 3 3 6 6 6 6 8 8 8 8 7 7 7 7 7 7 6 8 6 8 6 8 7 7 7 7 11 7 11 9 10 9 10 6 12 3 12 3 12 7.2396 -169.7268 -108.2726 74.761 132.4555 -44.5109 -10.2453 109.1579 -136.4526 -1.0881 179.399 176.0142 -3.4987 -4.267 175.1133 179.3654 -1.2544 10.0733 -174.5837 -5.8792 178.8244 173.6126 -1.6838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00105 0.00851 0.01315 0.02244 0.02774 0.03441 0.03849 0.04396 0.05242 0.08084 0.09496 0.10009 0.10699 0.10978 0.11163 0.14697 0.19431 0.23297 0.24585 0.25944 0.31985 0.33082 0.34189 0.36004 0.36392 0.36579 0.36629 0.37621 0.50070 0.62572 Angle between quadratic step and forces= 74.89 degrees. 1 2 0.00062323 0.00000038 0.00000037 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.86114 2.84036 2.07884 2.06602 2.74465 2.52168 2.74576 2.57424 2.05348 2.04891 2.04986 2.05056 1.88288 1.94738 1.98733 1.84239 1.95806 1.84111 1.82366 2.25870 2.19952 1.80076 1.92879 2.14666 2.20770 1.96935 2.14788 2.16288 2.11946 2.12137 2.04231 0.12635 -2.96229 -1.88971 1.30483 2.31178 -0.77686 -0.17881 1.90516 -2.38155 -0.01899 3.13110 3.07203 -0.06106 -0.07447 3.05630 3.13052 -0.02189 0.17581 -3.04706 -0.10261 3.12107 3.03011 -0.02939 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00002 -0.00005 0.00008 -0.00006 -0.00009 0.00000 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00007 -0.00043 0.00028 -0.00044 0.00053 0.00006 0.00003 -0.00017 0.00015 -0.00008 -0.00006 0.00014 -0.00009 -0.00001 0.00003 -0.00003 -0.00010 0.00008 0.00002 0.00085 0.00069 0.00165 0.00149 0.00169 0.00153 -0.00096 -0.00172 -0.00164 -0.00039 -0.00045 -0.00025 -0.00031 0.00000 0.00008 -0.00018 -0.00010 0.00076 0.00057 -0.00025 -0.00005 -0.00018 0.00002 0.00002 -0.00005 0.00008 -0.00006 -0.00009 0.00000 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00007 -0.00043 0.00028 -0.00044 0.00053 0.00006 0.00003 -0.00017 0.00015 -0.00008 -0.00006 0.00014 -0.00009 -0.00001 0.00003 -0.00003 -0.00010 0.00008 0.00002 0.00085 0.00069 0.00165 0.00149 0.00169 0.00153 -0.00096 -0.00172 -0.00164 -0.00039 -0.00045 -0.00025 -0.00031 0.00000 0.00008 -0.00018 -0.00010 0.00076 0.00057 -0.00025 -0.00005 -0.00018 0.00002 2.86117 2.84031 2.07891 2.06596 2.74455 2.52168 2.74581 2.57425 2.05347 2.04890 2.04987 2.05055 1.88280 1.94695 1.98761 1.84195 1.95859 1.84117 1.82369 2.25854 2.19967 1.80068 1.92873 2.14681 2.20761 1.96934 2.14792 2.16284 2.11936 2.12145 2.04233 0.12720 -2.96160 -1.88806 1.30632 2.31347 -0.77533 -0.17977 1.90344 -2.38319 -0.01938 3.13065 3.07178 -0.06138 -0.07447 3.05638 3.13034 -0.02200 0.17658 -3.04649 -0.10286 3.12102 3.02994 -0.02937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.002238 0.000623 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.380717e-08 6-311G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 132 A 126 A 126 222 132 21 21 199.1685187888 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 1.514052 0.000000 1.503054 2.439053 0.000000 1.100073 2.174285 2.087217 0.000000 1.093292 2.197060 2.166945 1.745785 0.000000 2.345660 1.452405 2.345878 3.022144 3.202559 0.000000 2.316460 2.313367 1.452994 2.939865 3.186231 1.362230 0.000000 2.576542 1.334413 3.738893 3.033944 2.907360 2.483909 3.592835 0.000000 2.872908 2.113574 4.264144 3.138060 2.896960 3.463680 4.421422 1.084741 0.000000 3.546570 2.115000 4.522859 4.030663 3.929291 2.767698 4.068540 1.085112 1.850260 0.000000 3.394414 2.238129 3.390961 4.023640 4.203281 1.086653 2.190237 2.834568 3.911307 2.685688 0.000000 3.363572 3.352444 2.237359 3.908371 4.195313 2.163286 1.084235 4.582055 5.465550 4.926754 2.613828 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:8,7,3,6,1,2/CRV:1.3,2.3,3.2,4.3,6.3/rA:12CC3C2HHC3C3C3HHHH/rB:s1;s1;s1;s1;s2;s3s6;s2;s8;s8;s6;s7;/rC:;;;;;;;;;;;; 8.0705809 3.7293587 2.5977038 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= 7.76D-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 -232.028717892681 -232.028717893 1 2.311715359204e+02 -9.361364547462e+02 2.737676821444e+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. 3556 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=54993443. 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= 9.26D+01 7.50D+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= 9.34D+00 7.76D-01. 36 vectors produced by pass 2 Test12= 5.65D-15 2.56D-09 XBig12= 2.74D-01 1.09D-01. 36 vectors produced by pass 3 Test12= 5.65D-15 2.56D-09 XBig12= 2.65D-03 6.05D-03. 36 vectors produced by pass 4 Test12= 5.65D-15 2.56D-09 XBig12= 1.16D-05 4.70D-04. 36 vectors produced by pass 5 Test12= 5.65D-15 2.56D-09 XBig12= 4.49D-08 3.31D-05. 22 vectors produced by pass 6 Test12= 5.65D-15 2.56D-09 XBig12= 1.47D-10 1.44D-06. 3 vectors produced by pass 7 Test12= 5.65D-15 2.56D-09 XBig12= 5.43D-13 1.00D-07. 1 vectors produced by pass 8 Test12= 5.65D-15 2.56D-09 XBig12= 1.97D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 242 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.358 4.533 65.349 1.442 0.454 34.970 129.273 7.813 79.778 1.051 0.041 46.187 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT536.700S 2023-12-12T11:04:25.000 -10.58287 -10.56603 -10.56277 -10.54558 -10.54490 -10.54310 -0.98036 -0.86405 -0.81759 -0.72731 -0.63474 -0.60577 -0.56574 -0.51778 -0.51109 -0.47085 -0.42371 -0.41234 -0.39079 -0.32177 -0.25504 -0.06863 0.03778 0.07721 0.10353 0.11151 0.11793 0.13483 0.14904 0.16098 0.22704 0.25518 0.27434 0.32912 0.33906 0.36499 0.39628 0.40511 0.42209 0.44548 0.45972 0.47280 0.47458 0.48731 0.50585 0.53431 0.57179 0.58697 0.60055 0.60914 0.61944 0.63406 0.64862 0.66144 0.68938 0.70058 0.73735 0.75304 0.80483 0.81695 0.83569 0.90964 0.91321 0.93944 1.01379 1.05162 1.12507 1.14285 1.22271 1.25841 1.29389 1.32844 1.46525 1.48452 1.49608 1.57703 1.59701 1.62885 1.64344 1.66277 1.72351 1.77234 1.77261 1.82380 1.85333 1.91319 1.91843 1.95707 2.08603 2.10693 2.16142 2.16662 2.22894 2.23681 2.26881 2.37096 2.39635 2.42501 2.53564 2.61183 2.64323 2.69418 2.78429 2.83743 2.91103 2.92750 2.99185 3.07509 3.11221 3.19388 3.23343 3.26790 3.31032 3.34836 3.45970 3.56595 3.67511 3.80287 4.10940 4.48205 23.29612 23.65393 23.77369 23.87616 24.16326 24.26072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H C C C H H H H -0.626705 0.022316 0.010725 0.276210 0.267325 -0.133701 -0.314350 -0.447137 0.240736 0.236660 0.242190 0.225730 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 7 8 C C C C C C -0.083169 0.022316 0.010725 0.108489 -0.088620 0.030259 0.00000 -1.23268544e+00 -6.91040678e-01 1.97243218e-01 9.83579695e+01 4.53260767e+00 6.53491805e+01 1.44201093e+00 4.53696235e-01 3.49703999e+01 0.0005 0.0007 0.0008 8.9185 10.2518 18.7531 97.6071 253.2717 339.5506 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 97.5844 253.2688 339.5503 416.2114 660.1456 690.4138 767.1060 826.4983 891.1052 896.0003 945.2494 970.4827 981.1957 1024.8861 1090.4285 1117.7376 1167.2266 1262.7070 1299.3994 1394.4024 1413.1361 1469.3281 1548.2389 1737.6321 3046.6952 3112.6140 3170.0221 3202.5099 3226.1895 3257.9493 2.5779 2.7288 2.3645 1.6830 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