Gaussian 16 GINC-C6-82 VKOJASOY Title Card Required ES64L-G16RevA.03 1-Dec-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 7 7 20 20 75 (5D, 7F) def2SVP 15 15 C1[X(CH3NOS)] C1[X(CH3NOS)] RM062X def2SVP FOpt # opt freq=noraman def2svp int=ultrafine m062x 74.0818 0 1 AuxInfo=1/0/N:1,6,7,5/CRV:2.2,3.1/rA:7CHHHSN2O1/rB:s1;s1;s1;s1;s5;s6;/rC:;;;;;;; g16 /share/apps/g16/l1.exe "/scratch/Gau-12370.inp" -scrdir="/scratch/" mem=8GB chk=C-conf2.chk # opt freq=noraman def2svp int=ultrafine m062x 1/18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-55,75=-5/1,2,3 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=4/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-55,75=-5/1,2,3 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=4/3(-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 Berny optimization. R1 R2 R3 R4 R5 R6 1 1 1 1 5 6 2 3 4 5 6 7 1.0983 1.1147 1.0973 1.8015 1.7474 1.196 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 2 2 2 3 3 4 1 5 1 1 1 1 1 1 5 6 3 4 5 4 5 5 6 7 112.0215 109.007 108.5751 110.4585 107.6417 109.0716 101.6242 117.2225 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 2 3 4 1 1 1 1 5 5 5 5 6 6 6 6 7 -57.2187 -178.6821 61.4483 0.6516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 79 A 75 A 133 79 158.9604793950 7 1.00e+00 60 F Berny optimization. local minimum Step number 10 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.05732 0.08681 0.09762 0.10024 0.14190 0.16054 0.16389 0.27106 0.33608 0.33980 0.35940 0.40592 0.49317 1.03535 -3.64260581e-09 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 D1 D2 D3 D4 2.07377 2.07211 2.07379 3.40133 3.37470 2.22373 1.92102 1.90854 1.92325 1.92085 1.86650 1.92345 1.74123 2.01842 -1.05263 -3.14035 1.05520 -0.00006 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00000 0.00001 0.00000 0.00009 0.00002 -0.00001 -0.00011 0.00000 -0.00001 -0.00109 -0.00114 -0.00110 0.00006 0.00001 0.00002 -0.00001 -0.00005 0.00001 0.00000 -0.00010 0.00004 0.00003 -0.00000 -0.00001 0.00004 0.00003 -0.00003 -0.00007 0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00000 -0.00009 0.00005 0.00012 0.00002 -0.00002 -0.00007 0.00003 -0.00003 -0.00116 -0.00110 -0.00107 0.00006 2.07377 2.07212 2.07378 3.40130 3.37468 2.22373 1.92093 1.90859 1.92337 1.92086 1.86648 1.92338 1.74126 2.01838 -1.05379 -3.14146 1.05413 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000008 0.001275 0.000681 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.146178e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 1 1 1 5 6 2 3 4 5 6 7 1.0974 1.0965 1.0974 1.7999 1.7858 1.1767 -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 2 2 2 3 3 4 1 5 1 1 1 1 1 1 5 6 3 4 5 4 5 5 6 7 110.0664 109.3513 110.1938 110.0564 106.9425 110.2058 99.7653 115.6467 -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 2 3 4 1 1 1 5 5 5 6 6 6 -60.3111 -179.929 60.4583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 74.0818 AuxInfo=1/0/N:1,6,7,5/CRV:2.2,3.1/rA:7CHHHSN2O1/rB:s1;s1;s1;s1;s5;s6;/rC:;;;;;;; 0.000000 1.098342 0.000000 1.114710 1.834958 0.000000 1.097341 1.787618 1.817095 0.000000 1.801516 2.390068 2.388565 2.396143 0.000000 2.750866 2.889814 3.728299 2.935818 1.747356 0.000000 2.748421 2.611294 3.853602 2.686252 2.528998 1.196044 0.000000 CH3NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 74.0818 AuxInfo=1/0/N:1,6,7,5/CRV:2.2,3.1/rA:7CHHHSN2O1/rB:s1;s1;s1;s1;s5;s6;/rC:;;;;;;; 11.3420305 5.4601059 3.7743796 -89.93308 -19.70444 -14.90179 -10.59919 -8.30043 -6.22328 -6.21963 -6.21651 -1.29334 -0.92418 -0.80983 -0.67593 -0.58629 -0.55533 -0.55406 -0.50465 -0.49353 -0.41609 -0.32520 -0.30678 -0.03348 0.05350 0.09250 0.13490 0.14665 0.15409 0.33836 0.42127 0.43769 0.46342 0.50709 0.64688 0.64827 0.66650 0.67766 0.69483 0.71916 0.72286 0.72694 0.74083 0.78190 0.79002 0.87720 0.88567 0.97637 1.01697 1.04752 1.05602 1.15565 1.20444 1.29585 1.32654 1.41921 1.53580 1.75042 1.79102 1.87168 1.95607 1.95943 1.97076 2.04087 2.13459 2.18140 2.38681 2.40180 2.43806 2.66779 2.68075 2.70855 2.75204 2.87955 2.89036 3.24308 3.29355 3.67163 1-A. 2.3191 0.9214 0.0043 2.4954 -31.1902 -31.3471 -30.0264 1.8044 0.0308 0.0259 -0.3357 -0.4925 0.8282 1.8044 0.0308 0.0259 5.4552 2.7794 0.0956 -0.1972 1.3437 -0.0240 -3.5294 2.6567 -0.0082 0.0511 -239.5096 -143.5976 -36.8771 -0.7881 -0.1100 -3.2322 0.0028 0.1600 0.1236 -69.0380 -46.9386 -29.1330 0.1115 0.1334 -0.5635 0 0 0 0 0 0 0 74.0818 AuxInfo=1/0/N:1,6,7,5/CRV:2.2,3.1/rA:7CHHHSN2O1/rB:s1;s1;s1;s1;s5;s6;/rC:;;;;;;; 0.000000 1.097391 0.000000 1.096514 1.797871 0.000000 1.097402 1.790715 1.797770 0.000000 1.799905 2.409895 2.364800 2.410063 0.000000 2.742111 2.919082 3.709103 2.920651 1.785816 0.000000 2.696403 2.617306 3.785025 2.619542 2.528435 1.176748 0.000000 CH3NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 74.0818 AuxInfo=1/0/N:1,6,7,5/CRV:2.2,3.1/rA:7CHHHSN2O1/rB:s1;s1;s1;s1;s5;s6;/rC:;;;;;;; 11.2243787 5.5101020 3.7852703 1 2 3 4 5 6 7 6 1 1 1 16 7 8 -0.005269837 -0.000016008 0.000480553 -0.002940321 0.001344852 -0.000254540 0.012361994 -0.000671319 -0.000673617 -0.001049336 0.000984387 -0.000353213 -0.004662218 -0.001116916 0.000685904 0.014569419 0.017361537 -0.009114186 -0.013009702 -0.017886533 0.009229098 0.017886533 0.008132854 10 -567.643797839 PT215.500S Wed Dec 1 15:44:12 2021 Mulliken charges: 1 1 2 3 4 5 6 7 C H H H S N O -0.207357 0.108549 0.109721 0.107026 0.093310 -0.012744 -0.198507 -0.00000 -89.92659 -19.71287 -14.90743 -10.59488 -8.29381 -6.21659 -6.21318 -6.20981 -1.31408 -0.91524 -0.80521 -0.68024 -0.59182 -0.56453 -0.56002 -0.50446 -0.49203 -0.41776 -0.32120 -0.30527 -0.03192 0.04780 0.09436 0.13879 0.15037 0.15555 0.34528 0.42537 0.44120 0.46666 0.51618 0.64693 0.65268 0.66229 0.68112 0.69900 0.72219 0.72638 0.72936 0.73862 0.79310 0.79632 0.87675 0.88283 0.96744 1.01876 1.04808 1.04850 1.16195 1.21187 1.28978 1.32827 1.42663 1.54706 1.75535 1.81244 1.88237 1.96027 1.96029 1.97105 2.02993 2.11717 2.20533 2.37574 2.40754 2.43862 2.67508 2.70425 2.70507 2.76219 2.88413 2.91983 3.26645 3.31335 3.68168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 C H H H S N O -0.196194 0.103789 0.101161 0.103790 0.063515 -0.002548 -0.173513 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9544 1.0373 -0.0001 2.2126 -31.0510 -31.2316 -30.0808 1.8093 -0.0001 -0.0001 -0.2632 -0.4438 0.7070 1.8093 -0.0001 -0.0001 4.0152 2.9141 0.0027 -0.3396 1.7015 -0.0022 -3.6938 2.7417 -0.0000 0.0011 -236.5644 -144.9436 -37.0759 -0.7776 -0.0106 -2.9228 -0.0006 0.0036 0.0038 -68.6003 -46.3012 -29.4619 -0.0009 0.0026 -0.4274 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -567.6437978 4.123E-9 1.052E-5 -0.4005296,0.1563687,0.2441609,-1.1468251,0.66986,0.3676086 C01 [X(C1H3N1O1S1)] -0.7216848 0.479852 -0.0818627 0.000022410 -0.000021206 -0.000009361 -0.000011132 0.000006028 0.000005497 -0.000008198 0.000006361 0.000007147 -0.000003421 -0.000003227 0.000004279 0.000001401 0.000019526 -0.000010010 0.000005666 -0.000015296 0.000005546 -0.000006727 0.000007815 -0.000003098 74.0818 AuxInfo=1/0/N:1,6,7,5/CRV:2.2,3.1/rA:7CHHHSN2O1/rB:s1;s1;s1;s1;s5;s6;/rC:;;;;;;; Gaussian 16 GINC-C6-82 VKOJASOY Title Card Required ES64L-G16RevA.03 15 C1[X(CH3NOS)] RM062X def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2SVP Freq 0 0 0 0 0 0 0 74.0818 AuxInfo=1/0/N:1,6,7,5/CRV:2.2,3.1/rA:7CHHHSN2O1/rB:s1;s1;s1;s1;s5;s6;/rC:;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 1 1 1 1 5 6 2 3 4 5 6 7 1.0974 1.0965 1.0974 1.7999 1.7858 1.1767 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 2 2 2 3 3 4 1 5 1 1 1 1 1 1 5 6 3 4 5 4 5 5 6 7 110.0664 109.3513 110.1938 110.0564 106.9425 110.2058 99.7653 115.6467 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 2 3 4 1 1 1 1 5 5 5 5 6 6 6 6 7 -60.3111 -179.929 60.4583 -0.0033 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. 0.00081 0.05492 0.07032 0.07584 0.08516 0.11002 0.12668 0.14054 0.23003 0.34807 0.35088 0.35588 0.36528 0.46803 0.98178 Angle between quadratic step and forces= 81.89 degrees. 1 2 0.00093433 0.00000044 0.00000040 0.00000000 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 D1 D2 D3 D4 2.07377 2.07211 2.07379 3.40133 3.37470 2.22373 1.92102 1.90854 1.92325 1.92085 1.86650 1.92345 1.74123 2.01842 -1.05263 -3.14035 1.05520 -0.00006 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 -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 0.00003 -0.00001 -0.00008 -0.00001 0.00001 -0.00017 0.00007 0.00018 0.00000 -0.00002 -0.00007 0.00005 -0.00005 -0.00163 -0.00151 -0.00147 0.00010 0.00000 0.00003 -0.00001 -0.00008 -0.00001 0.00001 -0.00017 0.00007 0.00018 0.00000 -0.00002 -0.00007 0.00005 -0.00005 -0.00163 -0.00151 -0.00147 0.00010 2.07377 2.07215 2.07378 3.40125 3.37469 2.22374 1.92085 1.90861 1.92342 1.92085 1.86648 1.92339 1.74128 2.01837 -1.05425 3.14132 1.05373 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000008 0.001718 0.000934 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.564422e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 1 1 1 5 6 2 3 4 5 6 7 1.0974 1.0965 1.0974 1.7999 1.7858 1.1767 -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 2 2 2 3 3 4 1 5 1 1 1 1 1 1 5 6 3 4 5 4 5 5 6 7 110.0664 109.3513 110.1938 110.0564 106.9425 110.2058 99.7653 115.6467 -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 2 3 4 1 1 1 5 5 5 6 6 6 -60.3111 180.071 60.4583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 79 A 75 A 75 133 79 20 20 158.9709872410 7 7 7 1.00e+00 60 F 0.000000 1.097391 0.000000 1.096514 1.797871 0.000000 1.097402 1.790715 1.797770 0.000000 1.799905 2.409895 2.364800 2.410063 0.000000 2.742111 2.919082 3.709103 2.920651 1.785816 0.000000 2.696403 2.617306 3.785025 2.619542 2.528435 1.176748 0.000000 CH3NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 74.0818 AuxInfo=1/0/N:1,6,7,5/CRV:2.2,3.1/rA:7CHHHSN2O1/rB:s1;s1;s1;s1;s5;s6;/rC:;;;;;;; 11.2243787 5.5101020 3.7852703 1 -567.643797839 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4967810. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 4.58D-15 4.17D-09 XBig12= 4.28D+01 4.13D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 4.58D-15 4.17D-09 XBig12= 6.26D+00 9.17D-01. 21 vectors produced by pass 2 Test12= 4.58D-15 4.17D-09 XBig12= 1.19D-01 9.11D-02. 21 vectors produced by pass 3 Test12= 4.58D-15 4.17D-09 XBig12= 1.09D-03 7.79D-03. 21 vectors produced by pass 4 Test12= 4.58D-15 4.17D-09 XBig12= 9.37D-06 9.15D-04. 21 vectors produced by pass 5 Test12= 4.58D-15 4.17D-09 XBig12= 3.92D-08 3.43D-05. 11 vectors produced by pass 6 Test12= 4.58D-15 4.17D-09 XBig12= 1.25D-10 2.44D-06. 3 vectors produced by pass 7 Test12= 4.58D-15 4.17D-09 XBig12= 2.98D-13 1.22D-07. 1 vectors produced by pass 8 Test12= 4.58D-15 4.17D-09 XBig12= 7.99D-16 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 141 with 24 vectors. Isotropic polarizability for W= 0.000000 37.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT63.800S Wed Dec 1 15:45:17 2021 -89.92659 -19.71287 -14.90743 -10.59488 -8.29381 -6.21659 -6.21318 -6.20981 -1.31408 -0.91524 -0.80521 -0.68024 -0.59182 -0.56453 -0.56002 -0.50446 -0.49203 -0.41776 -0.32120 -0.30527 -0.03192 0.04780 0.09436 0.13879 0.15037 0.15555 0.34528 0.42537 0.44120 0.46666 0.51618 0.64693 0.65268 0.66229 0.68112 0.69900 0.72219 0.72638 0.72936 0.73862 0.79310 0.79632 0.87675 0.88283 0.96744 1.01876 1.04808 1.04850 1.16195 1.21187 1.28978 1.32827 1.42663 1.54706 1.75535 1.81244 1.88237 1.96027 1.96029 1.97105 2.02993 2.11717 2.20533 2.37574 2.40754 2.43862 2.67508 2.70425 2.70507 2.76219 2.88413 2.91983 3.26645 3.31335 3.68168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 C H H H S N O -0.196194 0.103789 0.101161 0.103790 0.063515 -0.002548 -0.173513 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 7 C S N O 0.112546 0.063515 -0.002548 -0.173513 -0.00000 49.534 -1.954 37.839 0.000 0.001 23.680 71.647 -11.032 52.644 0.001 0.000 29.626 -27.7899 -6.5060 -0.0017 -0.0009 0.0022 16.3578 80.0081 254.9541 291.2654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 79.7205 254.9541 291.2435 446.7934 685.1266 743.1081 958.4290 960.5426 1319.6626 1431.7509 1441.0574 1777.4002 3079.7290 3190.2155 3204.3580 1.0486 3.7066 8.5921 14.6558 6.2514 5.0437 1.4694 1.2079 1.1713 1.0478 1.0507 14.2208 1.0301 1.1086 1.1071 0.0039 0.1420 0.4294 1.7237 1.7289 1.6410 0.7953 0.6566 1.2019 1.2655 1.2855 26.4695 5.7564 6.6477 6.6975 0.0139 4.4658 0.0348 79.5079 83.2539 4.4069 16.7860 5.0743 4.5595 13.4174 8.1795 370.4304 4.3098 0.3946 0.3540 -0.00 0.00 -0.01 0.49 -0.12 -0.28 0.00 0.00 0.58 -0.49 0.12 -0.28 0.00 -0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.03 0.34 -0.02 0.00 0.53 0.08 -0.01 0.33 -0.36 0.00 0.52 0.08 0.01 -0.04 0.09 -0.00 -0.03 -0.05 0.00 -0.24 -0.11 -0.00 -0.00 0.00 0.18 -0.00 0.30 0.36 -0.00 0.00 0.18 0.00 -0.30 0.36 0.00 -0.00 -0.16 -0.00 0.00 0.58 0.00 0.00 -0.37 0.01 -0.06 -0.00 -0.15 -0.15 0.00 0.03 0.43 0.00 -0.15 -0.15 -0.01 0.43 -0.18 0.00 -0.49 0.26 -0.00 -0.41 0.16 0.00 -0.07 -0.26 -0.00 -0.35 -0.38 0.04 -0.06 0.25 0.00 -0.35 -0.38 -0.04 -0.00 0.01 -0.00 0.45 0.19 0.00 -0.29 0.04 0.00 0.18 0.39 -0.00 -0.10 0.21 0.01 0.19 0.77 0.00 -0.10 0.21 -0.01 -0.08 -0.21 0.00 0.12 0.05 0.00 -0.08 0.01 0.00 0.13 -0.08 -0.00 -0.36 -0.25 0.09 0.15 0.72 0.00 -0.36 -0.28 -0.08 -0.02 0.05 0.00 -0.07 -0.04 -0.00 0.05 -0.01 0.00 -0.00 0.00 -0.12 0.13 0.64 0.20 -0.00 -0.01 0.25 -0.12 -0.63 0.20 0.00 -0.00 0.03 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.05 -0.11 0.00 0.35 0.41 0.12 -0.02 0.61 0.00 0.35 0.41 -0.12 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.06 -0.46 -0.14 0.06 0.00 -0.00 0.73 0.45 0.14 0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.03 0.00 -0.36 0.40 0.40 0.03 -0.30 -0.00 -0.36 0.40 -0.40 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.10 -0.04 0.00 -0.01 -0.16 0.00 -0.10 -0.04 -0.00 -0.04 0.00 -0.00 -0.11 0.71 0.00 0.18 -0.63 -0.00 -0.01 -0.04 -0.00 -0.20 0.27 -0.50 0.52 -0.02 -0.00 -0.20 0.27 0.50 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.10 0.24 -0.33 0.57 -0.00 0.00 -0.01 -0.24 0.33 0.57 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.09 0.03 -0.00 0.11 -0.17 0.31 0.85 -0.03 -0.00 0.11 -0.17 -0.31 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 1 1 1 16 7 8 298.150 1.00000 1 2 3 4 5 6 7 6 1 1 1 16 7 8 12.00000 1.00783 1.00783 1.00783 31.97207 14.00307 15.99491 76.99354 160.78763 327.53317 476.78001 0.99498 0.10009 0.0 -0.10009 0.99498 0.0 -0.0 -0.0 1.0 asymmetric 1 0.53869 0.26444 0.18166 11.22438 5.51010 3.78527 118813.7 114.70 366.82 419.03 642.84 985.74 1069.17 1378.97 1382.01 1898.70 2059.97 2073.36 2557.28 4431.04 4590.01 4610.36 0.045254 0.050364 0.051308 0.016908 -567.598544 -567.593434 -567.592490 -567.626890 31.604 15.545 72.400 0.000 0.000 0.000 0.889 2.981 38.939 0.889 2.981 24.733 29.826 9.583 8.729 1 0.600 1.963 3.898 2 0.665 1.754 1.696 3 0.687 1.690 1.467 4 0.806 1.368 0.806 0.166999e-07 -7.777286 -17.907862 0.109136e+14 13.037967 30.021027 0.110872e-19 -19.955180 -45.948499 1 0.258343e+01 0.412196 0.949117 2 0.763705e+00 -0.117075 -0.269574 3 0.656163e+00 -0.182988 -0.421346 4 0.384814e+00 -0.414749 -0.954994 0.724557e+01 0.860073 1.980390 1 0.313137e+01 0.495734 1.141470 2 0.141282e+01 0.150088 0.345589 3 0.132495e+01 0.122201 0.281378 4 0.113094e+01 0.053439 0.123047 0.100000e+01 0.000000 0.000000 0.265543e+08 7.424135 17.094703 0.567229e+05 4.753759 10.945934 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9544 1.0373 -0.0001 2.2126 -31.0510 -31.2316 -30.0808 1.8093 -0.0001 -0.0001 -0.2632 -0.4438 0.7070 1.8093 -0.0001 -0.0001 4.0152 2.9141 0.0027 -0.3396 1.7015 -0.0022 -3.6938 2.7417 -0.0000 0.0011 -236.5644 -144.9436 -37.0759 -0.7776 -0.0106 -2.9228 -0.0006 0.0036 0.0038 -68.6003 -46.3012 -29.4619 -0.0009 0.0026 -0.4274 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -567.6437978 8.025E-10 1.052E-5 0.0452537 0.0503638 -0.4005296,0.1563687,0.2441609,-1.1468251,0.6698601,0.3676086 C01 [X(C1H3N1O1S1)] -0.7216848 0.4798521 -0.0818627 -0.0539076 -0.0762417 0.0391843 0.0172554 0.0424173 -0.0314545 -0.0019608 -0.01474 -0.0147539 0.0452074 -0.0460008 -0.0345812 0.0319273 -0.0407795 -0.0091273 -0.048104 0.0100471 0.0469896 0.0040817 0.0249312 0.0099885 0.0491267 0.0703305 0.0132171 -0.0006455 0.0175109 0.1125941 0.0685874 -0.0024135 0.0426684 0.0620414 -0.0009818 0.0286387 -0.0063797 0.035041 -0.0164622 -0.9198861 -0.0606804 0.1934478 0.0001419 0.1474325 -0.0593199 0.166666 -0.0485087 0.0039447 1.6607577 0.2573901 -0.427459 1.069065 0.1459895 -0.2979798 -0.784455 -0.1527946 0.1107848 -0.8048405 -0.0969849 0.1767511 -1.2295577 -0.3644085 0.3560259 0.674879 0.1534442 -0.2430972 49.0995998|-0.8335613|35.3367344|-4.1803317|-4.9767238|26.6165076 0.000022410 -0.000021207 -0.000009363 -0.000011133 0.000006026 0.000005496 -0.000008197 0.000006361 0.000007146 -0.000003421 -0.000003227 0.000004282 0.000001399 0.000019528 -0.000010013 0.000005670 -0.000015291 0.000005549 -0.000006728 0.000007811 -0.000003097 74.0818 AuxInfo=1/0/N:1,6,7,5/CRV:2.2,3.1/rA:7CHHHSN2O1/rB:s1;s1;s1;s1;s5;s6;/rC:;;;;;;;