Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 13-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 36 37 186 (5D, 7F) def2SVP 60 60 C1[X(C5H14BOS)] C1[X(C5H14BOS)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 118.9289 0 2 AuxInfo=1/0/N:11,18,12,22;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBC3C3HHHHHCHHHO/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s10;s10;s11;s11;;s18;s18;s18;s12s18;/rC:-2.1974,.4705,1.4078;-1.1005,.4336,1.4573;-2.5636,1.5006,1.4986;-2.653,-.1587,2.186;-2.7308,-.13,-.2427;-1.911,-1.7533,-.1522;-2.1005,-2.2595,-1.1064;-.8344,-1.5988,.0018;-2.3458,-2.3321,.6747;-1.8545,.837,-1.5512;1.2311,2.5311,.091;2.1688,1.6097,-.1293;3.1425,1.8577,-.5573;-.6502,.7617,-1.582;-2.5897,1.491,-2.2459;1.405,3.5837,-.1414;.2527,2.2486,.4869;2.9589,-.6289,-.3188;3.8751,-.3504,.1587;2.7425,-1.6546,-.1046;3.0538,-.4977,-1.3764;1.9183,.1781,.1606; /usr/local/CompChem/Gaussian/g16/g16 Output=SMe2_BH2_OMe_add1_3.log chk=SMe2_BH2_OMe_add1_3.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 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=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 1 1 1 32 12 1 1 1 11 12 12 1 1 1 1 1 12 1 1 1 16 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 1 1 1 0 0 1 1 1 3 0 0 1 1 1 1 1 0 1 1 1 0 -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 /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 5 5 6 6 6 10 10 11 11 11 12 12 18 18 18 18 2 3 4 5 17 6 10 7 8 9 14 15 12 16 17 13 22 19 20 21 22 1.0986 1.097 1.0995 1.8356 2.4631 1.8209 1.848 1.0966 1.0984 1.099 1.207 1.2045 1.333 1.0918 1.0927 1.0921 1.482 1.07 1.07 1.07 1.4014 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 1 6 5 5 5 7 7 8 5 5 14 12 12 16 11 11 13 2 19 19 19 20 20 21 12 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 17 18 18 18 18 18 18 22 3 4 5 4 5 5 17 6 10 10 7 8 9 8 9 9 14 15 15 16 17 17 13 22 22 11 20 21 22 21 22 22 18 111.1698 111.2583 108.6419 109.9004 106.5373 109.1936 120.3974 96.6694 109.126 106.751 106.8841 108.8328 109.1936 110.8716 110.0776 110.8759 117.2939 113.7681 128.9128 121.2784 120.7321 117.9705 122.3422 121.0972 116.5345 145.6138 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 111.3314 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|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 D24 D25 D26 D27 D28 D29 D30 D31 3 4 5 2 2 3 3 4 4 1 1 1 1 10 10 10 1 1 6 6 16 16 17 17 12 16 11 13 19 20 21 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 18 18 18 2 2 2 5 5 5 5 5 5 17 6 6 6 6 6 6 10 10 10 10 12 12 12 12 17 17 22 22 22 22 22 17 17 17 6 10 6 10 6 10 11 7 8 9 7 8 9 14 15 14 15 13 22 13 22 2 2 18 18 12 12 12 -35.0304 -157.8732 81.8921 56.5431 -53.8025 176.3937 66.0482 -64.9643 -175.3098 -157.9331 -178.0655 -58.2701 62.8872 -65.7509 54.0445 175.2018 61.798 -116.5358 -41.6612 140.0051 -0.6051 -178.6845 177.7778 -0.3016 8.9703 -172.5946 171.5957 -6.5906 60.6777 -179.3223 -59.3223 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|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 194 A 186 A 310 194 426.2550854789 22 1.00e+00 60 F 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 Berny optimization. local minimum Step number 34 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00094 0.00169 0.00253 0.00314 0.00432 0.00457 0.00924 0.00935 0.01989 0.02526 0.02982 0.03791 0.04784 0.05572 0.06008 0.06863 0.07442 0.07544 0.07807 0.10380 0.10552 0.10720 0.11926 0.13282 0.13871 0.14607 0.15054 0.15855 0.16027 0.16029 0.16116 0.16324 0.16417 0.17272 0.18256 0.19971 0.21672 0.22559 0.23401 0.24341 0.24384 0.26822 0.27489 0.32669 0.33745 0.33814 0.34030 0.34058 0.34138 0.34318 0.34594 0.34685 0.36314 0.37223 0.37355 0.43870 0.47405 0.58185 0.62745 -1.68261300e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2.07443 2.07227 2.07812 3.48244 5.01309 3.43395 3.48683 2.07198 2.07596 2.07697 2.28165 2.27557 2.51506 2.05963 2.06547 2.07468 2.56437 2.08643 2.07401 2.08565 2.65301 1.93452 1.93656 1.91095 1.92030 1.85909 1.90052 2.24116 1.68893 1.92865 1.84922 1.86840 1.90217 1.90523 1.93210 1.92098 1.93353 2.04717 1.98562 2.24712 2.08205 2.12354 2.07755 2.13410 2.13994 2.00906 1.70698 1.89697 1.90144 1.94931 1.89522 1.87120 1.94819 2.03286 -1.09982 3.04433 0.94608 0.90169 -1.01589 2.99444 1.07687 -1.21844 -3.13602 2.79592 -3.13622 -1.04580 1.06812 -1.15305 0.93736 3.05129 1.17320 -1.88917 -0.63766 2.58315 0.00170 3.12944 3.13226 -0.02319 0.75697 -2.39562 3.11174 -0.04279 1.05393 3.13016 -1.07956 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 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00000 -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 -0.00077 -0.00001 0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00003 0.00006 0.00003 -0.00001 -0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00009 0.00000 0.00009 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00035 0.00035 0.00033 -0.00003 0.00002 -0.00008 -0.00003 -0.00004 0.00001 -0.00024 -0.00007 -0.00009 -0.00006 -0.00009 -0.00010 -0.00008 0.00015 0.00010 0.00014 0.00010 0.00006 0.00015 -0.00000 0.00009 0.00040 0.00034 0.00099 0.00108 -0.00032 -0.00031 -0.00032 0.00000 -0.00000 -0.00000 0.00001 -0.00008 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00004 -0.00006 -0.00002 0.00009 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00008 -0.00010 0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00013 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00013 -0.00016 -0.00015 0.00014 0.00008 0.00015 0.00009 0.00013 0.00007 -0.00012 -0.00005 -0.00006 -0.00004 -0.00007 -0.00007 -0.00006 -0.00001 -0.00017 0.00003 -0.00013 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00008 -0.00006 -0.00006 -0.00010 -0.00011 -0.00012 -0.00000 -0.00000 -0.00000 0.00003 -0.00085 -0.00002 0.00004 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00003 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00010 0.00013 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00029 0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00022 0.00019 0.00018 0.00011 0.00010 0.00008 0.00006 0.00009 0.00008 -0.00036 -0.00012 -0.00014 -0.00011 -0.00016 -0.00018 -0.00014 0.00013 -0.00006 0.00017 -0.00003 0.00005 0.00014 -0.00002 0.00008 0.00049 0.00042 0.00093 0.00102 -0.00042 -0.00042 -0.00044 2.07443 2.07226 2.07812 3.48247 5.01224 3.43394 3.48687 2.07198 2.07596 2.07697 2.28164 2.27556 2.51506 2.05963 2.06547 2.07468 2.56435 2.08642 2.07402 2.08566 2.65303 1.93451 1.93658 1.91095 1.92032 1.85906 1.90053 2.24118 1.68890 1.92862 1.84925 1.86839 1.90219 1.90523 1.93208 1.92098 1.93355 2.04715 1.98552 2.24725 2.08202 2.12356 2.07755 2.13407 2.13996 2.00908 1.70669 1.89697 1.90145 1.94932 1.89522 1.87118 1.94818 2.03286 -1.09960 3.04452 0.94625 0.90180 -1.01579 2.99452 1.07693 -1.21835 -3.13594 2.79556 -3.13634 -1.04594 1.06802 -1.15321 0.93719 3.05114 1.17333 -1.88923 -0.63749 2.58312 0.00175 3.12958 3.13224 -0.02311 0.75746 -2.39520 3.11267 -0.04177 1.05350 3.12973 -1.08001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001748 0.000473 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.279252e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 5 5 6 6 6 10 10 11 11 11 12 12 18 18 18 18 2 3 4 5 17 6 10 7 8 9 14 15 12 16 17 13 22 19 20 21 22 1.0977 1.0966 1.0997 1.8428 2.6528 1.8172 1.8452 1.0964 1.0986 1.0991 1.2074 1.2042 1.3309 1.0899 1.093 1.0979 1.357 1.1041 1.0975 1.1037 1.4039 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 1 6 5 5 5 7 7 8 5 5 14 12 12 16 11 11 13 2 19 19 19 20 20 21 12 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 17 18 18 18 18 18 18 22 3 4 5 4 5 5 17 6 10 10 7 8 9 8 9 9 14 15 15 16 17 17 13 22 22 11 20 21 22 21 22 22 18 110.8398 110.9569 109.4893 110.0251 106.518 108.8917 128.4088 96.7687 110.5036 105.9523 107.0517 108.9865 109.1614 110.7012 110.0642 110.7833 117.2939 113.7678 128.7507 119.2925 121.6697 119.0349 122.275 122.6098 115.1109 97.8029 108.6882 108.9443 111.6871 108.5882 107.212 111.6229 116.4745 -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|-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 D23 D24 D25 D26 D27 D28 D29 D30 3 4 5 2 2 3 3 4 4 1 1 1 1 10 10 10 1 1 6 6 16 16 17 17 12 16 11 13 19 20 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 18 18 2 2 2 5 5 5 5 5 5 17 6 6 6 6 6 6 10 10 10 10 12 12 12 12 17 17 22 22 22 22 17 17 17 6 10 6 10 6 10 11 7 8 9 7 8 9 14 15 14 15 13 22 13 22 2 2 18 18 12 12 -63.0151 174.4272 54.2061 51.6629 -58.2061 171.5688 61.6998 -69.8116 -179.6805 160.1944 -179.692 -59.9199 61.199 -66.0652 53.707 174.8258 67.2194 -108.2415 -36.5353 148.0038 0.0973 179.3036 179.4651 -1.3286 43.3714 -137.2592 178.2893 -2.4518 60.3855 179.3448 -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|-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 Grimme-D2 -0.0106188095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.9289 AuxInfo=1/0/N:11,18,12,22;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBC3C3HHHHHCHHHO/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s10;s10;s11;s11;;s18;s18;s18;s12s18;/rC:-2.1974,.4705,1.4078;-1.1005,.4336,1.4573;-2.5636,1.5006,1.4986;-2.653,-.1587,2.186;-2.7308,-.13,-.2427;-1.911,-1.7533,-.1522;-2.1005,-2.2595,-1.1064;-.8344,-1.5988,.0018;-2.3458,-2.3321,.6747;-1.8545,.837,-1.5512;1.2311,2.5312,.091;2.1688,1.6097,-.1293;3.1425,1.8577,-.5573;-.6502,.7617,-1.582;-2.5897,1.491,-2.2459;1.405,3.5837,-.1413;.2527,2.2486,.4869;2.9589,-.6289,-.3188;3.8751,-.3504,.1587;2.7425,-1.6546,-.1046;3.0538,-.4977,-1.3765;1.9183,.1781,.1606; 0.000000 1.098640 0.000000 1.097001 1.811326 0.000000 1.099535 1.814376 1.798202 0.000000 1.835588 2.421909 2.391467 2.430110 0.000000 2.731534 2.833758 3.706662 2.925873 1.820861 0.000000 3.712615 3.850348 4.597700 3.944421 2.382842 1.096603 0.000000 2.848973 2.513958 3.851866 3.186189 2.411094 1.098432 1.807592 0.000000 2.900699 3.132443 3.926286 2.664987 2.416403 1.098966 1.799358 1.809584 0.000000 3.001241 3.127644 3.200700 3.949086 1.848020 2.944551 3.137958 3.063581 3.903730 0.000000 4.211301 3.420969 4.176562 5.168213 4.784371 5.318751 5.956811 4.618571 6.065152 3.884306 0.000000 4.767021 3.819571 5.005822 5.633619 5.200573 5.287305 5.843988 4.396749 6.046964 4.336556 1.333001 0.000000 5.856682 4.908148 6.075733 6.721549 6.208549 6.224290 6.688923 5.298707 7.013805 5.196124 2.127741 1.092129 0.000000 3.378998 3.089959 3.701014 4.365316 2.630179 3.155863 3.384840 2.848587 4.187987 1.207036 3.077225 3.282725 4.078725 0.000000 3.813732 4.129067 3.744600 4.729334 2.580737 3.920439 3.950177 4.204732 4.817166 1.204485 4.597987 5.209340 5.986984 2.175813 0.000000 5.006924 4.330884 4.772739 5.990763 5.559412 6.283333 6.882055 5.647500 7.052023 4.489553 1.091842 2.116676 2.484185 3.776643 4.976530 0.000000 3.164210 2.463074 3.084544 4.138143 3.884726 4.594041 5.329017 4.027338 5.269671 3.253664 1.092723 2.111790 3.097513 2.703038 4.015090 1.872249 0.000000 5.547748 4.556562 6.191620 6.163481 5.712082 5.000836 5.373716 3.928518 5.659312 5.180418 3.624774 2.381465 2.504714 4.068827 6.244576 4.493563 4.031471 0.000000 6.253752 5.201688 6.832184 6.838305 6.621772 5.961857 6.399414 4.874721 6.549233 6.096067 3.911353 2.614664 2.434163 4.974475 7.139075 4.654996 4.470416 1.070000 0.000000 5.586264 4.644239 6.378150 6.049466 5.683380 4.654789 4.982356 3.578969 5.191997 5.425253 4.454590 3.314459 3.563900 4.419496 6.550750 5.406538 4.667363 1.070000 1.747303 0.000000 6.021973 5.114222 6.619222 6.735932 5.906084 5.265385 5.453719 4.269685 6.060300 5.089486 3.827419 2.603730 2.495313 3.917602 6.046416 4.571819 4.342831 1.070000 1.747303 1.747303 0.000000 4.310429 3.295404 4.860736 5.011179 4.676706 4.300172 4.867980 3.280237 4.974657 4.195015 2.452356 1.482038 2.198940 3.158230 5.276038 3.457331 2.677267 1.401400 2.026940 2.026940 2.026941 0.000000 C5H14BOS(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 0 118.9289 AuxInfo=1/0/N:11,18,12,22;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBC3C3HHHHHCHHHO/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s10;s10;s11;s11;;s18;s18;s18;s12s18;/rC:-1.8098,-.6606,-1.4138;-.7454,-.402,-1.4992;-1.9567,-1.7475,-1.4395;-2.4009,-.1842,-2.209;-2.4232,-.089,.2191;-1.9589,1.6603,.0188;-2.2302,2.1705,.9508;-.877,1.7217,-.1603;-2.5203,2.089,-.8231;-1.3402,-.7787,1.5482;1.9962,-1.8939,-.0989;2.7271,-.7884,.0439;3.7393,-.8061,.4537;-.1772,-.4559,1.5376;-1.9103,-1.5289,2.2985;2.3886,-2.8732,.1824;.9728,-1.8416,-.4784;3.0406,1.5719,.092;3.9849,1.4607,-.3987;2.6124,2.5173,-.1684;3.1813,1.5238,1.1516;2.1801,.5422,-.3121; 2.0593120 0.6555342 0.5821269 -89.06308 -19.27357 -10.35478 -10.33586 -10.33434 -10.33317 -10.28966 -8.11001 -6.81586 -6.06341 -6.06142 -6.05599 -1.11933 -0.93554 -0.85487 -0.81163 -0.76843 -0.73705 -0.66468 -0.58729 -0.58254 -0.55446 -0.55060 -0.54817 -0.53169 -0.52022 -0.50918 -0.49036 -0.47274 -0.46708 -0.44168 -0.41533 -0.40951 -0.39694 -0.35382 -0.31244 -0.20892 0.09081 0.11637 0.12511 0.13119 0.14346 0.17075 0.17211 0.17459 0.18297 0.19419 0.21194 0.21559 0.21870 0.22738 0.23032 0.25009 0.25844 0.26145 0.29955 0.32230 0.35634 0.37643 0.39665 0.42275 0.43493 0.44936 0.49081 0.49304 0.50831 0.52435 0.54373 0.55106 0.56050 0.58822 0.59184 0.61890 0.64069 0.66054 0.67832 0.69766 0.70707 0.71241 0.72349 0.73384 0.73605 0.74379 0.74659 0.75441 0.75626 0.76042 0.76975 0.77545 0.78962 0.79548 0.80231 0.81945 0.83531 0.85148 0.90081 0.91556 0.94136 0.96626 0.97841 0.99347 1.08591 1.09243 1.12420 1.13993 1.16464 1.17553 1.20410 1.25257 1.28339 1.31038 1.31420 1.32905 1.35819 1.36441 1.41120 1.42286 1.46474 1.49091 1.49993 1.57468 1.58076 1.58569 1.58998 1.62007 1.64835 1.69583 1.74217 1.79550 1.80701 1.81079 1.82190 1.82263 1.84355 1.85387 1.86913 1.88655 1.89360 1.90688 1.92926 1.94851 1.97089 1.99449 2.00517 2.03050 2.03792 2.04305 2.04670 2.06029 2.07699 2.08543 2.15448 2.18570 2.25535 2.26114 2.29193 2.36169 2.37782 2.38847 2.43253 2.47859 2.49141 2.49990 2.50441 2.52845 2.53107 2.69402 2.73355 2.75813 2.76317 2.79876 2.82406 2.83795 2.88555 2.95253 2.95962 2.96209 2.98081 2.98712 3.00794 3.03019 3.13348 3.15409 3.29938 3.37329 3.62851 -89.06333 -19.27356 -10.35474 -10.33586 -10.33318 -10.33102 -10.28961 -8.11021 -6.81028 -6.06345 -6.06183 -6.05635 -1.11930 -0.93101 -0.85477 -0.80753 -0.76841 -0.73100 -0.66454 -0.58587 -0.57191 -0.55437 -0.54901 -0.54799 -0.52545 -0.50854 -0.50747 -0.49032 -0.47247 -0.46195 -0.43397 -0.41526 -0.40899 -0.39074 -0.35071 -0.31225 0.02771 0.09157 0.12310 0.13200 0.14193 0.14367 0.17217 0.17271 0.17517 0.18444 0.19546 0.21534 0.21606 0.22145 0.23006 0.23291 0.25310 0.26111 0.26346 0.30339 0.32190 0.35652 0.37904 0.39880 0.42319 0.43582 0.47381 0.49344 0.50288 0.51360 0.52579 0.54406 0.55406 0.56226 0.58803 0.59207 0.62006 0.64305 0.66072 0.67995 0.69894 0.70795 0.71452 0.72635 0.73592 0.74119 0.74477 0.74716 0.75495 0.75661 0.76059 0.77073 0.77566 0.79405 0.79648 0.80372 0.82858 0.83719 0.85377 0.90141 0.91795 0.94223 0.96761 0.98802 0.99447 1.08868 1.10394 1.12883 1.15321 1.16834 1.17861 1.20475 1.27016 1.28403 1.31185 1.32143 1.32951 1.35975 1.36763 1.41481 1.43825 1.47321 1.49232 1.52042 1.57515 1.58319 1.58848 1.59867 1.62016 1.64842 1.69627 1.74220 1.79576 1.80725 1.81101 1.82193 1.83088 1.84437 1.85392 1.87030 1.88671 1.89387 1.90894 1.93036 1.95037 1.97095 1.99714 2.00524 2.03260 2.04487 2.04773 2.05162 2.06747 2.07918 2.08659 2.15657 2.18588 2.25869 2.26297 2.29195 2.36158 2.37789 2.38860 2.43255 2.48089 2.49316 2.50232 2.50674 2.52850 2.53117 2.70093 2.73917 2.75959 2.76417 2.80054 2.82429 2.83806 2.88560 2.95422 2.96104 2.96307 2.98254 2.98728 3.01005 3.03036 3.13352 3.15412 3.29943 3.37332 3.62854 2-A. 0.8988 2.2504 -2.8670 3.7539 -51.1151 -54.9180 -65.2821 -2.1789 8.4249 3.0622 5.9900 2.1870 -8.1770 -2.1789 8.4249 3.0622 48.9919 15.2820 -26.3669 8.6680 15.5150 -6.3847 3.4581 9.8517 -6.8359 -6.5960 -1820.8537 -548.4200 -355.3682 -4.6145 63.1830 -8.1998 14.1082 40.5629 16.3445 -376.4636 -379.7967 -156.8614 3.7030 15.1930 -3.4745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.9289 AuxInfo=1/0/N:11,18,12,22;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBC3C3HHHHHCHHHO/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s10;s10;s11;s11;;s18;s18;s18;s12s18;/rC:-1.5801,.309,1.3763;-.5599,.5699,1.0662;-2.0955,1.1813,1.7958;-1.571,-.5113,2.1087;-2.5547,-.2172,-.0966;-1.3677,-1.4487,-.7101;-1.7947,-1.8797,-1.6234;-.4135,-.9489,-.9259;-1.2349,-2.2315,.0498;-2.591,1.1261,-1.3611;1.2311,2.4408,-.4541;1.9902,1.4218,-.0583;3.0242,1.5593,.2841;-1.5491,1.4027,-1.9051;-3.6616,1.6678,-1.4632;1.6439,3.4494,-.442;.2055,2.2915,-.8013;2.4619,-.8373,.3719;2.8249,-.6562,1.3988;1.941,-1.8031,.3483;3.3279,-.8879,-.3105;1.5407,.1416,-.033; 0.000000 1.097741 0.000000 1.096597 1.806673 0.000000 1.099693 1.810496 1.799372 0.000000 1.842830 2.439446 2.397428 2.432624 0.000000 2.736329 2.807600 3.704859 2.977544 1.817170 0.000000 3.719453 3.841776 4.599010 3.981368 2.381762 1.096443 0.000000 2.871053 2.509288 3.843699 3.277144 2.409951 1.098551 1.805705 0.000000 2.886640 3.055566 3.928892 2.703905 2.412716 1.099086 1.799178 1.808774 0.000000 3.030286 3.213460 3.196004 3.969990 1.845153 2.923993 3.120507 3.039127 3.886312 0.000000 3.974665 3.003227 4.208889 4.809798 4.639529 4.684836 5.402725 3.797036 5.307113 4.142399 0.000000 4.005437 2.914330 4.493161 4.595031 4.831564 4.465423 5.260663 3.485772 4.874324 4.771991 1.330910 0.000000 4.894480 3.799541 5.351578 5.360207 5.867315 5.415314 6.219909 4.424165 5.706557 5.867252 2.130056 1.097875 0.000000 3.458921 3.240432 3.747493 4.446768 2.627845 3.096957 3.303558 2.788962 4.138569 1.207398 3.303445 3.992212 5.072714 0.000000 3.773735 4.150089 3.648275 4.677289 2.577909 3.942267 4.011929 4.205424 4.835585 1.204178 5.055106 5.828955 6.911172 2.174389 0.000000 4.854206 3.927277 4.912824 5.703415 5.584984 5.756179 6.451299 4.879810 6.387685 4.917005 1.089911 2.092526 2.450518 4.065121 5.689038 0.000000 3.443957 2.652812 3.643133 4.413560 3.795923 4.058608 4.698431 3.301316 4.822506 3.080907 1.093000 2.119776 3.107895 2.255449 3.972609 1.881198 0.000000 4.319829 3.404985 5.183854 4.403055 5.076522 4.026260 4.815267 3.156734 3.964045 5.691240 3.597679 2.347562 2.463280 5.127458 6.865889 4.439367 4.031999 0.000000 4.509549 3.615347 5.267251 4.455138 5.600817 4.759553 5.654304 3.997119 4.558794 6.334424 3.945199 2.671639 2.488110 5.855445 7.460938 4.651829 4.515529 1.104090 0.000000 4.232729 3.521529 5.224477 4.135443 4.787996 3.491923 4.224819 2.810152 3.218508 5.660473 4.377000 3.250718 3.533128 5.247423 6.835005 5.319927 4.593316 1.097521 1.788885 0.000000 5.325991 4.374413 6.175026 5.476583 5.924604 4.745836 5.380377 3.792186 4.770091 6.339785 3.936646 2.680930 2.536642 5.619135 7.530789 4.654601 4.483089 1.103679 1.796756 1.787430 0.000000 3.428308 2.409168 4.200829 3.833429 4.111587 3.383249 4.211879 2.409443 3.652688 4.450129 2.357839 1.357006 2.076361 3.826471 5.606962 3.334616 2.644756 1.403914 2.082209 2.021736 2.081114 0.000000 C5H14BOS(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 0 118.9289 AuxInfo=1/0/N:11,18,12,22;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBC3C3HHHHHCHHHO/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s10;s10;s11;s11;;s18;s18;s18;s12s18;/rC:-1.1061,.0774,-1.5585;-.0826,-.1028,-1.2047;-1.4506,-.7481,-2.1928;-1.1705,1.0273,-2.1087;-2.2522,.1439,-.1169;-1.3145,1.367,.8459;-1.8664,1.5337,1.7785;-.3129,.9666,1.0536;-1.2493,2.3033,.2739;-2.1722,-1.4283,.8454;1.8609,-1.9929,.0874;2.4812,-.8202,-.0192;3.5458,-.7413,-.2756;-1.1417,-1.6701,1.4263;-3.1517,-2.119,.7289;2.4231,-2.911,-.0827;.8025,-2.0603,.3517;2.6308,1.5213,.0576;3.0894,1.6119,-.9426;1.9678,2.3808,.2196;3.428,1.5432,.8206;1.8439,.3636,.1647; 2.1137039 0.7985673 0.6833076 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= 194 194 194 194 194 MxSgAt= 22 MxSgA2= 22. 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 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= 194 194 194 194 194 MxSgAt= 22 MxSgA2= 22. 1 0.7539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C H H H S C H H H B C C H H H H H C H H H O 13 1 1 1 33 13 1 1 1 11 13 13 1 1 1 1 1 13 1 1 1 17 0.13405 -0.00131 -0.00086 0.00266 -0.03656 0.07586 -0.00040 -0.00091 0.00227 0.08802 0.00435 0.00046 0.00001 -0.00970 -0.01028 0.00001 0.00014 0.00003 0.00000 -0.00000 0.00000 -0.00006 150.69761 -5.87541 -3.86246 11.86903 -12.55594 85.27865 -1.79490 -4.08774 10.14244 126.25423 4.89446 0.51251 0.03096 -43.35482 -45.96801 0.03907 0.61928 0.03750 0.01040 -0.00653 0.00561 0.03622 53.77265 -2.09649 -1.37822 4.23516 -4.48027 30.42954 -0.64047 -1.45861 3.61908 45.05065 1.74646 0.18287 0.01105 -15.47008 -16.40253 0.01394 0.22097 0.01338 0.00371 -0.00233 0.00200 0.01292 50.26731 -1.95983 -1.28838 3.95908 -4.18821 28.44589 -0.59871 -1.36352 3.38315 42.11388 1.63262 0.17095 0.01033 -14.46161 -15.33328 0.01303 0.20657 0.01251 0.00347 -0.00218 0.00187 0.01208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.045969 0.005179 -0.010846 -0.002911 -0.036875 -0.028084 -0.008301 0.000562 -0.002817 -0.155805 0.007637 0.001337 0.001895 0.030937 -0.023887 0.001962 0.005165 0.001138 0.000808 0.000649 0.001318 0.001009 -0.049848 -0.009036 0.007748 -0.005101 0.087728 0.045647 0.009579 0.002100 0.001712 0.155156 -0.003063 -0.002594 -0.001053 -0.008113 0.017100 -0.000523 -0.004115 -0.000366 -0.000340 -0.000009 -0.000415 -0.001978 0.095817 0.003856 0.003098 0.008012 -0.050853 -0.017562 -0.001278 -0.002662 0.001105 0.000650 -0.004574 0.001256 -0.000842 -0.022824 0.006787 -0.001439 -0.001050 -0.000772 -0.000467 -0.000641 -0.000903 0.000969 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.007425 0.002128 0.000041 -0.004625 0.056529 0.018273 -0.003551 0.004525 -0.001939 -0.108486 -0.001240 -0.000171 -0.000016 0.009549 0.011172 -0.001741 -0.002709 0.000987 0.000556 0.001063 0.001010 0.001356 -0.044018 -0.006904 0.001679 0.005332 0.007486 -0.007889 0.000312 -0.002788 0.003956 -0.077601 0.000064 -0.002330 -0.000296 -0.001828 -0.023467 -0.000740 -0.004615 -0.000518 -0.000397 -0.000485 -0.000092 -0.001604 0.027863 -0.001662 0.008458 -0.003914 0.063982 -0.029846 0.002366 -0.005323 -0.004990 0.257848 0.000215 0.001339 0.000076 0.018526 -0.010841 0.000337 0.001479 -0.000240 -0.000154 -0.000346 0.000001 -0.000955 0.9467 -0.1322 0.2937 0.1763 0.9759 -0.1289 -0.2696 0.1739 0.9471 -0.0586 -0.0549 0.1135 -7.862 -7.363 15.225 -2.805 -2.627 5.433 -2.623 -2.456 5.079 1 C 13 -0.1141 0.9913 0.065 0.6682 0.0282 0.7434 0.7352 0.1282 -0.6657 -0.0094 -0.0024 0.0118 -5.01 -1.287 6.296 -1.788 -0.459 2.247 -1.671 -0.429 2.1 2 H 1 0.9852 0.0683 -0.1571 0.1661 -0.6057 0.7781 0.042 0.7927 0.6081 -0.0111 -0.0031 0.0142 -5.928 -1.669 7.597 -2.115 -0.595 2.711 -1.977 -0.557 2.534 3 H 1 0.6308 0.7757 -0.0195 0.6616 -0.5508 -0.5088 0.4054 -0.308 0.8607 -0.0088 -0.0032 0.0119 -4.676 -1.686 6.362 -1.668 -0.602 2.27 -1.56 -0.562 2.122 4 H 1 0.4157 -0.4384 0.7969 0.8534 -0.115 -0.5084 0.3145 0.8914 0.3264 -0.0822 -0.049 0.1311 -3.368 -2.007 5.375 -1.202 -0.716 1.918 -1.123 -0.669 1.793 5 S 33 0.9611 -0.132 0.2425 -0.1722 0.4003 0.9001 0.2159 0.9068 -0.362 -0.0326 -0.0293 0.0619 -4.372 -3.935 8.308 -1.56 -1.404 2.964 -1.458 -1.313 2.771 6 C 13 0.975 0.1984 -0.0995 0.1331 -0.1641 0.9774 -0.1776 0.9663 0.1864 -0.0091 -0.0016 0.0107 -4.831 -0.871 5.703 -1.724 -0.311 2.035 -1.612 -0.291 1.902 7 H 1 -0.0285 0.5545 0.8317 0.8436 -0.433 0.3176 0.5362 0.7107 -0.4555 -0.0061 -0.0028 0.0089 -3.263 -1.499 4.763 -1.164 -0.535 1.699 -1.089 -0.5 1.589 8 H 1 0.7499 -0.2279 -0.621 0.5539 0.7295 0.4013 0.3616 -0.6449 0.6733 -0.0055 -0.0025 0.008 -2.937 -1.336 4.273 -1.048 -0.477 1.525 -0.98 -0.446 1.425 9 H 1 0.5214 0.607 -0.5998 0.8185 -0.1568 0.5527 -0.2414 0.7791 0.5786 -0.1928 -0.1874 0.3803 -33.015 -32.09 65.105 -11.781 -11.45 23.231 -11.013 -10.704 21.717 10 B 11 -0.0207 -0.1537 0.9879 0.1117 0.9816 0.1551 0.9935 -0.1136 0.0031 -0.0046 -0.0032 0.0078 -0.618 -0.425 1.044 -0.221 -0.152 0.372 -0.206 -0.142 0.348 11 C 13 -0.157 0.9173 -0.366 0.7136 0.3616 0.6 -0.6827 0.167 0.7114 -0.0031 -7.0E-4 0.0038 -0.416 -0.095 0.511 -0.148 -0.034 0.182 -0.139 -0.032 0.17 12 C 13 -0.0284 0.9413 -0.3365 0.1028 0.3376 0.9357 0.9943 -0.008 -0.1064 -0.0011 -8.0E-4 0.0019 -0.576 -0.452 1.028 -0.205 -0.161 0.367 -0.192 -0.151 0.343 13 H 1 0.1038 -0.5731 0.8129 -0.2281 0.7818 0.5803 0.9681 0.2456 0.0496 -0.0361 0.0029 0.0333 -19.271 1.522 17.749 -6.876 0.543 6.333 -6.428 0.508 5.92 14 H 1 0.887 -0.0925 0.4523 -0.2507 0.7261 0.6402 0.3876 0.6813 -0.6209 -0.037 0.0037 0.0333 -19.751 1.965 17.786 -7.048 0.701 6.347 -6.588 0.655 5.933 15 H 1 0.2533 0.109 0.9612 0.412 0.8869 -0.2091 0.8753 -0.449 -0.1798 -0.0016 -0.0014 0.003 -0.851 -0.753 1.604 -0.304 -0.269 0.572 -0.284 -0.251 0.535 16 H 1 0.2007 0.9706 -0.1331 0.4752 0.0224 0.8796 0.8567 -0.2398 -0.4567 -0.0049 -0.0035 0.0084 -2.602 -1.87 4.473 -0.929 -0.667 1.596 -0.868 -0.624 1.492 17 H 1 0.3116 -0.1535 0.9377 -0.371 0.8889 0.2689 0.8748 0.4317 -0.22 -9.0E-4 -9.0E-4 0.0018 -0.121 -0.114 0.236 -0.043 -0.041 0.084 -0.041 -0.038 0.079 18 C 13 0.3503 -0.2272 0.9086 -0.271 0.904 0.3306 0.8966 0.362 -0.2551 -6.0E-4 -6.0E-4 0.0011 -0.31 -0.301 0.611 -0.111 -0.107 0.218 -0.104 -0.1 0.204 19 H 1 0.5028 -0.322 0.8022 -0.3761 0.7541 0.5384 0.7783 0.5724 -0.258 -8.0E-4 -8.0E-4 0.0016 -0.43 -0.419 0.849 -0.153 -0.15 0.303 -0.143 -0.14 0.283 20 H 1 0.2663 -0.5198 0.8117 -0.3225 0.7455 0.5833 0.9083 0.4171 -0.0309 -9.0E-4 -9.0E-4 0.0018 -0.498 -0.454 0.952 -0.178 -0.162 0.34 -0.166 -0.151 0.318 21 H 1 3.53632456e-01 8.85371118e-01 -1.12795383e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 1 1 1 16 6 1 1 1 5 6 6 1 1 1 1 1 6 1 1 1 8 -0.000006314 -0.001665898 -0.000475906 0.000235674 0.001209242 0.001042262 0.001054372 0.000018215 0.000069382 0.000610283 0.000081951 0.000407638 -0.000948890 0.001152327 -0.002528923 -0.000505214 0.000964456 0.001640553 0.000852065 0.000106964 0.000112708 0.000669740 -0.000547778 -0.001445308 0.000327239 -0.000293155 0.000038061 -0.000167176 -0.000452850 -0.000445329 0.001843255 -0.008653768 0.001624403 -0.024809462 -0.051228189 0.013730457 0.003474958 -0.005715153 0.000299455 -0.000348974 -0.000339332 0.000685594 -0.000343241 -0.000147721 0.000339296 0.002363524 -0.001678566 0.000151079 0.000567081 0.000390924 -0.001001073 -0.014542023 0.016766791 0.005541716 0.023589708 0.001489420 0.008907140 -0.006394046 -0.018209384 0.005257899 0.005579808 -0.001912717 -0.024132941 0.006897632 0.068664223 -0.009818163 0.068664223 0.012688786 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7540 0.7541 0.7541 0.7540 0.7540 0.7539 0.7538 0.7538 0.7538 0.7539 0.7539 0.7539 0.7539 0.7540 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 open 1 1 1 -696.673057608674 -696.673060498946 -0.000002890272 -696.673060681901 -0.000000182954 -696.673060685402 -0.000000003502 -696.673060686593 -0.000000001191 -696.673060686652 -0.000000000059 -696.673060686659 -0.000000000007 -696.673060686663 -0.000000000004 -696.673060687 8 0.7541 6.922704487512e+02 -2.524510730329e+03 6.919768623062e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572783604 LenY= 1572745527 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7541 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C H H H S C H H H B C C H H H H H C H H H O 13 1 1 1 33 13 1 1 1 11 13 13 1 1 1 1 1 13 1 1 1 17 0.14296 -0.00132 -0.00102 0.00228 -0.02212 0.05714 -0.00032 -0.00078 0.00192 0.09136 0.00370 -0.00008 0.00005 -0.00945 -0.01028 -0.00000 -0.00007 0.00006 0.00000 0.00000 -0.00000 -0.00046 160.71895 -5.87915 -4.54695 10.19127 -7.59858 64.23182 -1.41971 -3.46599 8.60112 131.04997 4.16469 -0.09378 0.24145 -42.24595 -45.96306 -0.00608 -0.30683 0.06791 0.01446 0.01514 -0.00347 0.27945 57.34852 -2.09783 -1.62247 3.63650 -2.71136 22.91951 -0.50659 -1.23675 3.06909 46.76189 1.48607 -0.03346 0.08616 -15.07441 -16.40076 -0.00217 -0.10948 0.02423 0.00516 0.00540 -0.00124 0.09972 53.61007 -1.96107 -1.51670 3.39944 -2.53461 21.42543 -0.47357 -1.15613 2.86902 43.71357 1.38919 -0.03128 0.08054 -14.09173 -15.33162 -0.00203 -0.10235 0.02265 0.00482 0.00505 -0.00116 0.09322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.011133 0.011554 -0.010348 -0.006297 -0.032126 0.002370 -0.007135 0.004209 -0.003659 -0.106624 0.006669 0.002191 0.001393 0.016950 0.010265 0.001846 0.009041 0.001137 0.000858 0.000798 0.000848 0.002502 -0.061232 -0.007970 -0.000822 0.005327 -0.031023 0.015391 0.005844 0.000368 0.005838 -0.057189 -0.003480 -0.000934 -0.000683 -0.023327 -0.000175 -0.000583 -0.004307 -0.000345 -0.000306 0.000045 -0.000300 -0.000847 0.050099 -0.003584 0.011171 0.000970 0.063149 -0.017761 0.001291 -0.004578 -0.002179 0.163813 -0.003190 -0.001258 -0.000710 0.006377 -0.010090 -0.001263 -0.004733 -0.000792 -0.000552 -0.000843 -0.000548 -0.001655 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.014900 0.000129 0.001979 -0.000600 0.036527 0.032097 0.002237 0.005307 0.002463 -0.109338 -0.000475 0.000299 0.000138 -0.021473 0.027458 -0.001219 -0.002298 0.000906 0.000707 0.001231 0.000626 0.001188 -0.093487 -0.003197 -0.002765 -0.003565 0.091244 0.009355 -0.001441 0.002209 0.000199 -0.175109 -0.000785 -0.000351 -0.000193 0.017212 -0.008295 -0.000346 -0.000411 -0.000083 -0.000296 -0.000040 0.000118 -0.000381 -0.015095 -0.003383 0.007718 -0.009429 0.075205 0.013081 0.005777 0.000823 -0.002060 0.216936 -0.000097 -0.000467 -0.000057 0.006361 0.018376 0.000132 -0.000100 -0.000024 -0.000150 0.000004 0.000052 0.000017 0.6674 -0.5859 0.4598 0.4005 0.8028 0.4417 -0.6279 -0.1106 0.7704 -0.0664 -0.0621 0.1285 -8.905 -8.334 17.238 -3.177 -2.974 6.151 -2.97 -2.78 5.75 1 C 13 0.0689 0.8647 0.4976 0.1987 -0.5007 0.8425 0.9776 0.0408 -0.2063 -0.0099 -0.0023 0.0122 -5.286 -1.242 6.527 -1.886 -0.443 2.329 -1.763 -0.414 2.177 2 H 1 0.9202 -0.3236 0.2204 0.3861 0.8429 -0.3746 -0.0645 0.4298 0.9006 -0.0117 -0.0033 0.0151 -6.246 -1.785 8.031 -2.229 -0.637 2.866 -2.083 -0.596 2.679 3 H 1 0.7008 0.4001 0.5907 0.7073 -0.4973 -0.5024 0.0928 0.7698 -0.6315 -0.0096 -0.0033 0.013 -5.146 -1.784 6.93 -1.836 -0.637 2.473 -1.717 -0.595 2.312 4 H 1 0.753 0.2888 -0.5913 -0.4685 0.8662 -0.1736 0.4621 0.4078 0.7875 -0.0898 -0.0659 0.1556 -3.681 -2.7 6.38 -1.313 -0.963 2.277 -1.228 -0.901 2.128 5 S 33 0.6602 -0.6552 0.3673 -0.4372 0.0624 0.8972 0.6108 0.7529 0.2453 -0.0243 -0.0214 0.0457 -3.258 -2.873 6.131 -1.163 -1.025 2.188 -1.087 -0.958 2.045 6 C 13 0.9154 -0.2682 0.3002 -0.3976 -0.4859 0.7783 0.0628 0.8319 0.5514 -0.0083 -0.0016 0.0098 -4.409 -0.843 5.252 -1.573 -0.301 1.874 -1.471 -0.281 1.752 7 H 1 -0.3102 0.1579 0.9375 -0.4958 0.8145 -0.3013 0.8111 0.5583 0.1743 -0.0052 -0.0032 0.0083 -2.758 -1.69 4.448 -0.984 -0.603 1.587 -0.92 -0.564 1.484 8 H 1 0.9026 -0.2803 -0.3267 0.3707 0.12 0.921 0.219 0.9524 -0.2122 -0.0045 -0.0024 0.0069 -2.399 -1.263 3.662 -0.856 -0.451 1.307 -0.8 -0.421 1.221 9 H 1 0.8575 0.5012 0.1157 -0.3377 0.7182 -0.6083 -0.388 0.4826 0.7852 -0.1942 -0.1895 0.3837 -33.244 -32.449 65.693 -11.862 -11.579 23.441 -11.089 -10.824 21.913 10 B 11 0.0729 0.9158 0.3949 0.0537 -0.399 0.9154 0.9959 -0.0455 -0.0782 -0.0036 -0.0032 0.0068 -0.478 -0.429 0.906 -0.17 -0.153 0.323 -0.159 -0.143 0.302 11 C 13 0.0315 0.5679 0.8225 -0.1537 0.8159 -0.5574 0.9876 0.1088 -0.1129 -0.0016 -7.0E-4 0.0023 -0.214 -0.09 0.304 -0.076 -0.032 0.108 -0.071 -0.03 0.101 12 C 13 0.0382 0.5626 0.8258 -0.1075 0.824 -0.5564 0.9935 0.0675 -0.0919 -8.0E-4 -7.0E-4 0.0014 -0.404 -0.353 0.758 -0.144 -0.126 0.27 -0.135 -0.118 0.253 13 H 1 0.4364 0.8482 -0.3001 -0.3215 0.4585 0.8285 0.8404 -0.2651 0.4728 -0.0366 0.0032 0.0334 -19.542 1.718 17.824 -6.973 0.613 6.36 -6.518 0.573 5.945 14 H 1 -0.4799 0.6499 -0.5893 -0.4857 0.3626 0.7954 0.7306 0.6679 0.1417 -0.0371 0.0034 0.0338 -19.801 1.789 18.012 -7.065 0.638 6.427 -6.605 0.597 6.008 15 H 1 0.113 0.0096 0.9936 0.3779 0.9244 -0.0518 0.9189 -0.3813 -0.1008 -0.0013 -0.0011 0.0024 -0.694 -0.581 1.275 -0.248 -0.207 0.455 -0.232 -0.194 0.425 16 H 1 0.1277 0.6384 0.7591 0.1075 0.7519 -0.6504 0.986 -0.1647 -0.0274 -0.0049 -0.0045 0.0094 -2.607 -2.427 5.035 -0.93 -0.866 1.796 -0.87 -0.81 1.679 17 H 1 0.216 -0.3799 0.8995 -0.3712 0.8201 0.4355 0.9031 0.428 -0.0361 -8.0E-4 -8.0E-4 0.0016 -0.108 -0.103 0.211 -0.038 -0.037 0.075 -0.036 -0.034 0.07 18 C 13 -0.3555 0.883 0.3065 0.2885 -0.2082 0.9346 0.889 0.4207 -0.1807 -6.0E-4 -6.0E-4 0.0013 -0.343 -0.326 0.668 -0.122 -0.116 0.238 -0.114 -0.109 0.223 19 H 1 -0.4982 0.6625 -0.5594 -0.3248 0.4556 0.8288 0.8039 0.5946 -0.0119 -9.0E-4 -8.0E-4 0.0017 -0.471 -0.44 0.912 -0.168 -0.157 0.325 -0.157 -0.147 0.304 20 H 1 -0.4024 0.9155 -0.0036 -0.0716 -0.0275 0.9971 0.9127 0.4015 0.0766 -6.0E-4 -6.0E-4 0.0011 -0.307 -0.298 0.605 -0.11 -0.106 0.216 -0.102 -0.099 0.202 21 H 1 PT6755.500S 2025-07-13T09:31:09.000 -89.06037 -19.29807 -10.36706 -10.35792 -10.33007 -10.32628 -10.28391 -8.10742 -6.81642 -6.06078 -6.05881 -6.05340 -1.17189 -0.93137 -0.86989 -0.80653 -0.78551 -0.73391 -0.67696 -0.61481 -0.58190 -0.57080 -0.56754 -0.54329 -0.52728 -0.51721 -0.50346 -0.49638 -0.47816 -0.46294 -0.44475 -0.43836 -0.42961 -0.39560 -0.35340 -0.31445 -0.20839 0.09230 0.11219 0.12323 0.13506 0.14641 0.16476 0.17559 0.18651 0.18870 0.20298 0.20636 0.20892 0.21121 0.22127 0.23495 0.24614 0.26552 0.27170 0.30139 0.33672 0.36736 0.38231 0.41375 0.42674 0.44001 0.46788 0.48463 0.49679 0.51534 0.52247 0.53377 0.54514 0.56653 0.58027 0.59382 0.60806 0.62933 0.67046 0.67213 0.69206 0.70324 0.71347 0.71639 0.72804 0.73077 0.73438 0.74489 0.74677 0.75194 0.76587 0.77638 0.78342 0.79368 0.80154 0.81302 0.83347 0.84182 0.85453 0.88124 0.91354 0.92860 0.96766 1.00180 1.01409 1.10098 1.12204 1.13719 1.14093 1.17208 1.17836 1.19672 1.25345 1.30327 1.31820 1.33367 1.34809 1.36434 1.38581 1.41732 1.42649 1.46709 1.49443 1.51223 1.56857 1.57828 1.57896 1.58500 1.60464 1.62001 1.70210 1.75549 1.77633 1.80457 1.81400 1.81886 1.83745 1.84860 1.85128 1.86807 1.87177 1.88757 1.91269 1.92989 1.94548 1.95265 1.97166 1.98969 2.01177 2.04166 2.04922 2.05852 2.07643 2.07839 2.08164 2.15141 2.18188 2.25520 2.26549 2.27433 2.35406 2.36383 2.38113 2.41140 2.48476 2.49609 2.49755 2.50736 2.50954 2.51753 2.68695 2.71728 2.72478 2.73051 2.77139 2.80780 2.83871 2.86886 2.94431 2.95501 2.97529 2.98463 3.00118 3.02244 3.03558 3.14919 3.18512 3.23981 3.48794 3.69404 -89.06061 -19.29808 -10.36706 -10.35792 -10.32922 -10.32391 -10.28385 -8.10760 -6.81075 -6.06085 -6.05924 -6.05375 -1.17189 -0.92700 -0.86984 -0.80245 -0.78546 -0.72790 -0.67682 -0.61470 -0.57135 -0.56879 -0.56732 -0.54170 -0.52138 -0.50612 -0.50198 -0.49625 -0.47769 -0.45810 -0.44404 -0.43177 -0.42850 -0.38929 -0.35015 -0.31440 0.02946 0.09243 0.11832 0.13422 0.13792 0.14919 0.16518 0.17705 0.18719 0.19004 0.20292 0.20983 0.21137 0.21542 0.22379 0.24052 0.24675 0.26803 0.27427 0.30462 0.33644 0.36765 0.38550 0.41793 0.43370 0.45149 0.47138 0.48584 0.50276 0.52403 0.52803 0.53605 0.54699 0.56863 0.58014 0.59392 0.60887 0.62981 0.67164 0.67327 0.69240 0.70434 0.71450 0.71720 0.73001 0.73188 0.73638 0.74719 0.74981 0.75321 0.76737 0.77817 0.78498 0.79413 0.80772 0.82179 0.83528 0.84394 0.85648 0.88481 0.91599 0.92949 0.97072 1.00356 1.01662 1.10348 1.12578 1.14314 1.16105 1.17449 1.18039 1.19986 1.27188 1.30713 1.32035 1.33696 1.35021 1.36552 1.38893 1.42243 1.43833 1.47331 1.51188 1.51704 1.56909 1.57871 1.58504 1.59424 1.60501 1.62014 1.70230 1.75572 1.77641 1.80543 1.81474 1.82118 1.83930 1.84892 1.85462 1.87026 1.87240 1.88782 1.91512 1.92996 1.94572 1.95459 1.97207 1.99280 2.01259 2.04897 2.05304 2.06026 2.07676 2.08334 2.08998 2.15386 2.18190 2.25530 2.26915 2.27566 2.35409 2.36390 2.38119 2.41133 2.48665 2.49676 2.49904 2.50821 2.51115 2.51982 2.69361 2.71737 2.72755 2.73396 2.77358 2.80977 2.83876 2.86896 2.94461 2.95654 2.97699 2.98588 3.00261 3.02435 3.03559 3.14919 3.18517 3.23984 3.48795 3.69405 2-A. 1.44728265e+00 1.68999556e+00 -8.35520320e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6786 4.2955 -2.1237 6.0410 -59.7662 -59.6797 -61.1796 -3.8925 2.7661 3.6701 0.4423 0.5288 -0.9711 -3.8925 2.7661 3.6701 73.2900 29.2798 -13.1516 21.5535 24.5865 -12.3365 4.3585 12.7939 -6.1246 -6.6014 -1609.0363 -601.8833 -285.0215 -34.3125 26.3960 -45.7448 17.9546 28.2086 21.1597 -370.6520 -327.1717 -154.5190 28.9104 11.5515 -9.7274 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -696.6730607 0.75409 0. 0.750012 7.852E-9 3.954E-6 0.0335392,2.1295224,-2.1630616,2.002809,-2.786925,2.0139353 C01 [X(C5H14B1O1S1)] 1.5702799 -1.2484853 1.2744849 0.000005735 -0.000000626 0.000003093 0.000002322 0.000001527 0.000002684 -0.000001001 -0.000001756 -0.000002431 0.000000044 -0.000001391 -0.000001395 -0.000009762 -0.000004557 -0.000008812 0.000000936 0.000000379 0.000007641 -0.000000392 0.000000772 -0.000000590 -0.000000092 0.000000510 -0.000002607 -0.000000224 -0.000001137 -0.000000301 0.000008130 0.000014151 -0.000007769 -0.000000886 -0.000000088 0.000002018 -0.000002267 -0.000001912 0.000006332 0.000000301 0.000000611 -0.000000369 -0.000001518 -0.000002684 0.000001728 -0.000004427 -0.000006978 0.000007484 -0.000000133 -0.000000196 0.000000647 -0.000001237 0.000000651 0.000000430 0.000004141 0.000002942 0.000005404 0.000000877 -0.000000041 -0.000000068 -0.000002340 0.000000028 -0.000000019 0.000000920 -0.000001761 -0.000003173 0.000000870 0.000001555 -0.000009925 118.9289 AuxInfo=1/0/N:11,18,12,22;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBC3C3HHHHHCHHHO/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s10;s10;s11;s11;;s18;s18;s18;s12s18;/rC:-1.5801,.309,1.3763;-.5599,.5699,1.0662;-2.0955,1.1813,1.7958;-1.571,-.5113,2.1087;-2.5547,-.2172,-.0966;-1.3677,-1.4487,-.7101;-1.7947,-1.8797,-1.6234;-.4135,-.9489,-.9259;-1.2349,-2.2315,.0498;-2.591,1.1261,-1.3611;1.2311,2.4408,-.4541;1.9902,1.4218,-.0583;3.0242,1.5593,.2841;-1.5491,1.4027,-1.9051;-3.6616,1.6678,-1.4632;1.6439,3.4494,-.442;.2055,2.2915,-.8013;2.4619,-.8373,.3719;2.8249,-.6562,1.3988;1.941,-1.8031,.3483;3.3279,-.8879,-.3105;1.5407,.1416,-.033; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 60 C1[X(C5H14BOS)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.9289 AuxInfo=1/0/N:11,18,12,22;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBC3C3HHHHHCHHHO/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s10;s10;s11;s11;;s18;s18;s18;s12s18;/rC:-1.5801,.309,1.3763;-.5599,.5699,1.0662;-2.0955,1.1813,1.7958;-1.571,-.5113,2.1087;-2.5547,-.2172,-.0966;-1.3677,-1.4487,-.7101;-1.7947,-1.8797,-1.6234;-.4135,-.9489,-.9259;-1.2349,-2.2315,.0498;-2.591,1.1261,-1.3611;1.2311,2.4408,-.4541;1.9902,1.4218,-.0583;3.0242,1.5593,.2841;-1.5491,1.4027,-1.9051;-3.6616,1.6678,-1.4632;1.6439,3.4494,-.442;.2055,2.2915,-.8013;2.4619,-.8373,.3719;2.8249,-.6562,1.3988;1.941,-1.8031,.3483;3.3279,-.8879,-.3105;1.5407,.1416,-.033; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 1 1 1 32 12 1 1 1 11 12 12 1 1 1 1 1 12 1 1 1 16 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 1 1 1 0 0 1 1 1 3 0 0 1 1 1 1 1 0 1 1 1 0 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "SMe2_BH2_OMe_add1_3.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 5 5 6 6 6 10 10 11 11 11 12 12 18 18 18 18 2 3 4 5 17 6 10 7 8 9 14 15 12 16 17 13 22 19 20 21 22 1.0977 1.0966 1.0997 1.8428 2.6528 1.8172 1.8452 1.0964 1.0986 1.0991 1.2074 1.2042 1.3309 1.0899 1.093 1.0979 1.357 1.1041 1.0975 1.1037 1.4039 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 1 6 5 5 5 7 7 8 5 5 14 12 12 16 11 11 13 2 19 19 19 20 20 21 12 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 17 18 18 18 18 18 18 22 3 4 5 4 5 5 17 6 10 10 7 8 9 8 9 9 14 15 15 16 17 17 13 22 22 11 20 21 22 21 22 22 18 110.8398 110.9569 109.4893 110.0251 106.518 108.8917 128.4088 96.7687 110.5036 105.9523 107.0517 108.9865 109.1614 110.7012 110.0642 110.7833 117.2939 113.7678 128.7507 119.2925 121.6697 119.0349 122.275 122.6098 115.1109 97.8029 108.6882 108.9443 111.6871 108.5882 107.212 111.6229 116.4745 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|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 D24 D25 D26 D27 D28 D29 D30 D31 3 4 5 2 2 3 3 4 4 1 1 1 1 10 10 10 1 1 6 6 16 16 17 17 12 16 11 13 19 20 21 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 18 18 18 2 2 2 5 5 5 5 5 5 17 6 6 6 6 6 6 10 10 10 10 12 12 12 12 17 17 22 22 22 22 22 17 17 17 6 10 6 10 6 10 11 7 8 9 7 8 9 14 15 14 15 13 22 13 22 2 2 18 18 12 12 12 -63.0151 174.4272 54.2061 51.6629 -58.2061 171.5688 61.6998 -69.8116 -179.6805 160.1944 -179.692 -59.9199 61.199 -66.0652 53.707 174.8258 67.2194 -108.2415 -36.5353 148.0038 0.0973 179.3036 179.4651 -1.3286 43.3714 -137.2592 178.2893 -2.4518 60.3855 179.3448 -61.8545 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|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. 0.00048 0.00090 0.00100 0.00161 0.00310 0.00341 0.00381 0.00637 0.00990 0.01978 0.02198 0.02576 0.02960 0.04225 0.04791 0.05515 0.05590 0.05830 0.06009 0.06205 0.06691 0.07583 0.08616 0.08674 0.08720 0.09792 0.10180 0.10802 0.11343 0.12490 0.13018 0.13946 0.14299 0.15033 0.18246 0.18717 0.19056 0.19171 0.20519 0.23075 0.23527 0.24320 0.24497 0.24841 0.33339 0.33433 0.33527 0.34645 0.34821 0.35116 0.35157 0.35400 0.35564 0.35669 0.35911 0.37298 0.41238 0.46898 0.48012 0.66923 Angle between quadratic step and forces= 71.89 degrees. 1 2 0.00045576 0.00000021 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2.07443 2.07227 2.07812 3.48244 5.01309 3.43395 3.48683 2.07198 2.07596 2.07697 2.28165 2.27557 2.51506 2.05963 2.06547 2.07468 2.56437 2.08643 2.07401 2.08565 2.65301 1.93452 1.93656 1.91095 1.92030 1.85909 1.90052 2.24116 1.68893 1.92865 1.84922 1.86840 1.90217 1.90523 1.93210 1.92098 1.93353 2.04717 1.98562 2.24712 2.08205 2.12354 2.07755 2.13410 2.13994 2.00906 1.70698 1.89697 1.90144 1.94931 1.89522 1.87120 1.94819 2.03286 -1.09982 3.04433 0.94608 0.90169 -1.01589 2.99444 1.07687 -1.21844 -3.13602 2.79592 -3.13622 -1.04580 1.06812 -1.15305 0.93736 3.05129 1.17320 -1.88917 -0.63766 2.58315 0.00170 3.12944 3.13226 -0.02319 0.75697 -2.39562 3.11174 -0.04279 1.05393 3.13016 -1.07956 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 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00000 -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 0.00000 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 -0.00115 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00003 -0.00001 0.00015 -0.00003 -0.00004 0.00013 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00006 -0.00019 0.00015 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00033 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00008 -0.00009 -0.00010 0.00018 0.00006 0.00017 0.00005 0.00016 0.00004 -0.00029 -0.00007 -0.00007 -0.00004 -0.00009 -0.00009 -0.00006 -0.00003 -0.00028 -0.00004 -0.00029 0.00003 0.00012 -0.00001 0.00008 0.00056 0.00052 0.00081 0.00089 -0.00071 -0.00072 -0.00074 0.00000 -0.00000 -0.00000 0.00002 -0.00115 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00003 -0.00001 0.00015 -0.00003 -0.00004 0.00013 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00006 -0.00019 0.00015 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00033 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00008 -0.00009 -0.00010 0.00018 0.00006 0.00017 0.00005 0.00016 0.00004 -0.00029 -0.00007 -0.00007 -0.00004 -0.00009 -0.00009 -0.00006 -0.00003 -0.00028 -0.00004 -0.00029 0.00003 0.00012 -0.00001 0.00008 0.00056 0.00052 0.00081 0.00089 -0.00071 -0.00072 -0.00074 2.07443 2.07226 2.07812 3.48246 5.01194 3.43395 3.48686 2.07198 2.07596 2.07697 2.28163 2.27557 2.51506 2.05963 2.06547 2.07468 2.56435 2.08642 2.07402 2.08566 2.65302 1.93451 1.93657 1.91099 1.92031 1.85906 1.90051 2.24131 1.68890 1.92861 1.84935 1.86840 1.90220 1.90521 1.93209 1.92097 1.93354 2.04722 1.98544 2.24727 2.08204 2.12355 2.07754 2.13409 2.13995 2.00907 1.70665 1.89696 1.90145 1.94932 1.89522 1.87118 1.94819 2.03287 -1.09990 3.04424 0.94597 0.90187 -1.01583 2.99461 1.07691 -1.21828 -3.13598 2.79563 -3.13628 -1.04587 1.06808 -1.15314 0.93728 3.05122 1.17317 -1.88945 -0.63770 2.58286 0.00173 3.12956 3.13225 -0.02311 0.75754 -2.39510 3.11254 -0.04190 1.05321 3.12943 -1.08030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001516 0.000456 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.082781e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 5 5 6 6 6 10 10 11 11 11 12 12 18 18 18 18 2 3 4 5 17 6 10 7 8 9 14 15 12 16 17 13 22 19 20 21 22 1.0977 1.0966 1.0997 1.8428 2.6528 1.8172 1.8452 1.0964 1.0986 1.0991 1.2074 1.2042 1.3309 1.0899 1.093 1.0979 1.357 1.1041 1.0975 1.1037 1.4039 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 1 6 5 5 5 7 7 8 5 5 14 12 12 16 11 11 13 2 19 19 19 20 20 21 12 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 17 18 18 18 18 18 18 22 3 4 5 4 5 5 17 6 10 10 7 8 9 8 9 9 14 15 15 16 17 17 13 22 22 11 20 21 22 21 22 22 18 110.8398 110.9569 109.4893 110.0251 106.518 108.8917 128.4088 96.7687 110.5036 105.9523 107.0517 108.9865 109.1614 110.7012 110.0642 110.7833 117.2939 113.7678 128.7507 119.2925 121.6697 119.0349 122.275 122.6098 115.1109 97.8029 108.6882 108.9443 111.6871 108.5882 107.212 111.6229 116.4745 -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|-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 D23 D24 D25 D26 D27 D28 D29 D30 3 4 5 2 2 3 3 4 4 1 1 1 1 10 10 10 1 1 6 6 16 16 17 17 12 16 11 13 19 20 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 18 18 2 2 2 5 5 5 5 5 5 17 6 6 6 6 6 6 10 10 10 10 12 12 12 12 17 17 22 22 22 22 17 17 17 6 10 6 10 6 10 11 7 8 9 7 8 9 14 15 14 15 13 22 13 22 2 2 18 18 12 12 -63.0151 174.4272 54.2061 51.6629 -58.2061 171.5688 61.6998 -69.8116 -179.6805 160.1944 -179.692 -59.9199 61.199 -66.0652 53.707 174.8258 67.2194 -108.2415 -36.5353 148.0038 0.0973 179.3036 179.4651 -1.3286 43.3714 -137.2592 178.2893 -2.4518 60.3855 179.3448 -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|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 194 A 186 A 186 310 194 37 36 443.6025079904 22 22 22 1.00e+00 60 F 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 Grimme-D2 -0.0121494053 0.000000 1.097741 0.000000 1.096597 1.806673 0.000000 1.099693 1.810496 1.799372 0.000000 1.842830 2.439446 2.397428 2.432624 0.000000 2.736329 2.807600 3.704859 2.977544 1.817170 0.000000 3.719453 3.841776 4.599010 3.981368 2.381762 1.096443 0.000000 2.871053 2.509288 3.843699 3.277144 2.409951 1.098551 1.805705 0.000000 2.886640 3.055566 3.928892 2.703905 2.412716 1.099086 1.799178 1.808774 0.000000 3.030286 3.213460 3.196004 3.969990 1.845153 2.923993 3.120507 3.039127 3.886312 0.000000 3.974665 3.003227 4.208889 4.809798 4.639529 4.684836 5.402725 3.797036 5.307113 4.142399 0.000000 4.005437 2.914330 4.493161 4.595031 4.831564 4.465423 5.260663 3.485772 4.874324 4.771991 1.330910 0.000000 4.894480 3.799541 5.351578 5.360207 5.867315 5.415314 6.219909 4.424165 5.706557 5.867252 2.130056 1.097875 0.000000 3.458921 3.240432 3.747493 4.446768 2.627845 3.096957 3.303558 2.788962 4.138569 1.207398 3.303445 3.992212 5.072714 0.000000 3.773735 4.150089 3.648275 4.677289 2.577909 3.942267 4.011929 4.205424 4.835585 1.204178 5.055106 5.828955 6.911172 2.174389 0.000000 4.854206 3.927277 4.912824 5.703415 5.584984 5.756179 6.451299 4.879810 6.387685 4.917005 1.089911 2.092526 2.450518 4.065121 5.689038 0.000000 3.443957 2.652812 3.643133 4.413560 3.795923 4.058608 4.698431 3.301316 4.822506 3.080907 1.093000 2.119776 3.107895 2.255449 3.972609 1.881198 0.000000 4.319829 3.404985 5.183854 4.403055 5.076522 4.026260 4.815267 3.156734 3.964045 5.691240 3.597679 2.347562 2.463280 5.127458 6.865889 4.439367 4.031999 0.000000 4.509549 3.615347 5.267251 4.455138 5.600817 4.759553 5.654304 3.997119 4.558794 6.334424 3.945199 2.671639 2.488110 5.855445 7.460938 4.651829 4.515529 1.104090 0.000000 4.232729 3.521529 5.224477 4.135443 4.787996 3.491923 4.224819 2.810152 3.218508 5.660473 4.377000 3.250718 3.533128 5.247423 6.835005 5.319927 4.593316 1.097521 1.788885 0.000000 5.325991 4.374413 6.175026 5.476583 5.924604 4.745836 5.380377 3.792186 4.770091 6.339785 3.936646 2.680930 2.536642 5.619135 7.530789 4.654601 4.483089 1.103679 1.796756 1.787430 0.000000 3.428308 2.409168 4.200829 3.833429 4.111587 3.383249 4.211879 2.409443 3.652688 4.450129 2.357839 1.357006 2.076361 3.826471 5.606962 3.334616 2.644756 1.403914 2.082209 2.021736 2.081114 0.000000 C5H14BOS(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 0 118.9289 AuxInfo=1/0/N:11,18,12,22;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBC3C3HHHHHCHHHO/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s10;s10;s11;s11;;s18;s18;s18;s12s18;/rC:-1.1061,.0774,-1.5585;-.0826,-.1028,-1.2047;-1.4506,-.7481,-2.1928;-1.1705,1.0273,-2.1087;-2.2522,.1439,-.1169;-1.3145,1.367,.8459;-1.8664,1.5337,1.7785;-.3129,.9666,1.0536;-1.2493,2.3033,.2739;-2.1722,-1.4283,.8454;1.8609,-1.9929,.0874;2.4812,-.8202,-.0192;3.5458,-.7413,-.2756;-1.1417,-1.6701,1.4263;-3.1517,-2.119,.7289;2.4231,-2.911,-.0827;.8025,-2.0603,.3517;2.6308,1.5213,.0576;3.0894,1.6119,-.9426;1.9678,2.3808,.2196;3.428,1.5432,.8206;1.8439,.3636,.1647; 2.1137039 0.7985673 0.6833076 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 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= 194 194 194 194 194 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -696.673060686662 -696.673060687 1 0.7541 6.922704487057e+02 -2.524510731400e+03 6.919768634222e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572783604 LenY= 1572745527 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7541 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6606 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620453890. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.58D-14 1.45D-09 XBig12= 9.83D+01 3.14D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.58D-14 1.45D-09 XBig12= 6.78D+00 3.10D-01. 66 vectors produced by pass 2 Test12= 1.58D-14 1.45D-09 XBig12= 1.79D-01 9.32D-02. 66 vectors produced by pass 3 Test12= 1.58D-14 1.45D-09 XBig12= 1.93D-03 6.87D-03. 66 vectors produced by pass 4 Test12= 1.58D-14 1.45D-09 XBig12= 1.56D-05 6.13D-04. 66 vectors produced by pass 5 Test12= 1.58D-14 1.45D-09 XBig12= 1.30D-07 3.33D-05. 63 vectors produced by pass 6 Test12= 1.58D-14 1.45D-09 XBig12= 1.25D-09 3.76D-06. 19 vectors produced by pass 7 Test12= 1.58D-14 1.45D-09 XBig12= 9.41D-12 3.00D-07. 3 vectors produced by pass 8 Test12= 1.58D-14 1.45D-09 XBig12= 7.18D-14 2.57D-08. 3 vectors produced by pass 9 Test12= 1.58D-14 1.45D-09 XBig12= 9.33D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 484 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.104 10.767 113.632 -7.763 -6.636 85.804 92.049 9.875 117.385 -6.210 -5.855 92.024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C H H H S C H H H B C C H H H H H C H H H O 13 1 1 1 33 13 1 1 1 11 13 13 1 1 1 1 1 13 1 1 1 17 0.14296 -0.00132 -0.00102 0.00228 -0.02212 0.05714 -0.00032 -0.00078 0.00192 0.09136 0.00370 -0.00008 0.00005 -0.00945 -0.01028 -0.00000 -0.00007 0.00006 0.00000 0.00000 -0.00000 -0.00046 160.71896 -5.87915 -4.54696 10.19125 -7.59856 64.23169 -1.41970 -3.46596 8.60115 131.05001 4.16471 -0.09380 0.24146 -42.24598 -45.96307 -0.00609 -0.30684 0.06791 0.01446 0.01514 -0.00347 0.27946 57.34852 -2.09783 -1.62247 3.63649 -2.71136 22.91946 -0.50658 -1.23674 3.06911 46.76190 1.48607 -0.03347 0.08616 -15.07441 -16.40077 -0.00217 -0.10949 0.02423 0.00516 0.00540 -0.00124 0.09972 53.61007 -1.96107 -1.51670 3.39944 -2.53461 21.42538 -0.47356 -1.15612 2.86904 43.71358 1.38920 -0.03129 0.08054 -14.09174 -15.33163 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0.048299 11 0.836239e+00 -0.077669 -0.178840 12 0.786242e+00 -0.104444 -0.240490 13 0.729873e+00 -0.136753 -0.314885 14 0.618882e+00 -0.208392 -0.479841 15 0.565045e+00 -0.247917 -0.570850 16 0.411751e+00 -0.385365 -0.887335 17 0.297474e+00 -0.526550 -1.212427 18 0.236577e+00 -0.626028 -1.441482 0.105914e+07 6.024952 13.872965 1 0.119765e+02 1.078330 2.482946 2 0.551547e+01 0.741582 1.707556 3 0.487619e+01 0.688080 1.584364 4 0.396068e+01 0.597770 1.376415 5 0.307596e+01 0.487981 1.123617 6 0.289330e+01 0.461394 1.062398 7 0.233105e+01 0.367551 0.846318 8 0.179957e+01 0.255169 0.587549 9 0.171251e+01 0.233634 0.537962 10 0.166250e+01 0.220763 0.508325 11 0.147432e+01 0.168591 0.388196 12 0.143176e+01 0.155870 0.358904 13 0.138471e+01 0.141359 0.325492 14 0.129562e+01 0.112478 0.258991 15 0.125450e+01 0.098472 0.226740 16 0.114772e+01 0.059835 0.137776 17 0.108180e+01 0.034147 0.078626 18 0.105314e+01 0.022488 0.051780 0.200000e+01 0.301030 0.693147 0.603464e+08 7.780652 17.915613 0.808131e+06 5.907482 13.602480 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6786 4.2955 -2.1237 6.0410 -59.7662 -59.6797 -61.1796 -3.8925 2.7661 3.6701 0.4423 0.5288 -0.9711 -3.8925 2.7661 3.6701 73.2900 29.2798 -13.1516 21.5535 24.5865 -12.3365 4.3585 12.7939 -6.1246 -6.6014 -1609.0363 -601.8833 -285.0215 -34.3125 26.3960 -45.7448 17.9546 28.2086 21.1597 -370.6520 -327.1717 -154.5190 28.9104 11.5515 -9.7274 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -696.6730607 0.75409 0. 0.750012 2.164E-9 3.955E-6 0.1823189 0.1963671 -696.4766936 -696.4757494 -696.5342538 0.0335393,2.1295221,-2.1630614,2.002808,-2.7869252,2.0139361 C01 [X(C5H14B1O1S1)] 1.5702803 -1.2484854 1.2744851 -0.1108524 0.142853 -0.1968858 0.0678286 -0.1179851 0.0417377 0.0327114 0.1107644 -0.1662658 0.071386 0.0016868 -0.0695104 -0.0294715 0.0630133 -0.0142157 -0.0492848 0.0100156 -0.0143425 0.0571107 0.015084 0.0128549 0.0397883 0.0138531 -0.0478187 -0.007197 -0.0411489 0.0496072 0.0476983 0.0184006 -0.0929628 -0.0143646 0.0044674 0.0786177 -0.053666 0.0787342 -0.0977491 0.2308747 -0.2765806 0.3514911 -0.1099288 0.3963237 -0.1354545 0.1886441 -0.1823849 0.6156206 -0.0649899 0.0609241 -0.078395 -0.0796382 -0.0118929 0.0290925 -0.0928436 0.0575368 -0.12279 0.049453 -0.0075974 -0.0208679 0.0144998 0.0621065 -0.0414246 -0.024584 -0.0528682 0.0071501 0.0615363 0.0820963 0.0323426 0.03886 0.0141722 0.0097607 0.0630327 0.0104166 0.0820357 0.0440792 0.1094231 -0.0136755 0.0668386 -0.0503829 0.0594801 0.0003329 0.080581 0.0120973 0.1740793 -0.1611674 -0.0254434 -0.0770498 -0.2150882 -0.1916361 -0.1684223 -0.2573113 -0.2950324 -0.185022 0.2118173 0.0354552 0.1112626 -0.3498365 0.0473484 0.0741214 0.0674214 -0.3480203 0.2228526 0.3322021 0.0361576 -0.1219299 1.3482484 -0.2493817 0.0997957 -0.0685006 0.0343439 -0.0773518 -0.0499211 -0.0600999 0.0212705 0.0290194 0.0226116 -0.0912062 -0.0027932 0.1079174 -0.2533325 -0.0362941 0.1076534 0.0094742 -0.0758298 0.1158128 0.0490358 0.1257578 -0.0753074 -0.2445086 0.1020999 -0.0285578 0.1025142 -0.1172086 0.1072823 0.0221344 0.0804461 -0.0313515 0.0295705 -0.0705973 -0.0188396 -0.0291536 -0.0126353 0.0113327 -0.0338626 -0.0062681 0.1281053 0.0965816 0.0174235 -0.0392086 -0.0009833 0.0669596 0.0023174 -0.0252408 0.0130363 0.1387347 0.6399082 -0.457198 0.1316981 -0.4215415 0.721277 -0.1497313 0.154521 -0.1852307 0.3923388 -0.0113432 0.0865052 -0.0515233 0.0019425 0.0059332 -0.0594386 -0.0976941 0.0349543 -0.1312137 0.026862 -0.0909379 -0.00322 -0.0197294 -0.087419 0.0147513 -0.0132392 -0.0018164 0.0651007 -0.1184592 0.1210924 0.0495508 0.0068602 0.0171727 0.0307663 0.1042185 -0.0015348 -0.0334402 -0.686133 -0.1513143 -0.0580136 0.4226509 -1.704268 0.3181898 -0.1313074 0.1301925 -0.3175389 93.5692558|-10.5137012|106.7591163|11.716587|-10.7294208|91.2113581 0.000005747 -0.000000620 0.000003108 0.000002298 0.000001522 0.000002689 -0.000000995 -0.000001768 -0.000002438 0.000000045 -0.000001383 -0.000001400 -0.000009752 -0.000004552 -0.000008803 0.000000940 0.000000379 0.000007633 -0.000000392 0.000000771 -0.000000590 -0.000000096 0.000000509 -0.000002606 -0.000000225 -0.000001136 -0.000000300 0.000008128 0.000014167 -0.000007778 -0.000000885 -0.000000087 0.000002015 -0.000002252 -0.000001943 0.000006345 0.000000289 0.000000611 -0.000000373 -0.000001524 -0.000002692 0.000001727 -0.000004423 -0.000006985 0.000007482 -0.000000127 -0.000000182 0.000000646 -0.000001252 0.000000649 0.000000425 0.000004147 0.000002936 0.000005401 0.000000871 -0.000000041 -0.000000083 -0.000002333 0.000000042 -0.000000020 0.000000904 -0.000001760 -0.000003161 0.000000886 0.000001563 -0.000009921 118.9289 AuxInfo=1/0/N:11,18,12,22;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBC3C3HHHHHCHHHO/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s10;s10;s11;s11;;s18;s18;s18;s12s18;/rC:-1.5801,.309,1.3763;-.5599,.5699,1.0662;-2.0955,1.1813,1.7958;-1.571,-.5113,2.1087;-2.5547,-.2172,-.0966;-1.3677,-1.4487,-.7101;-1.7947,-1.8797,-1.6234;-.4135,-.9489,-.9259;-1.2349,-2.2315,.0498;-2.591,1.1261,-1.3611;1.2311,2.4408,-.4541;1.9902,1.4218,-.0583;3.0242,1.5593,.2841;-1.5491,1.4027,-1.9051;-3.6616,1.6678,-1.4632;1.6439,3.4494,-.442;.2055,2.2915,-.8013;2.4619,-.8373,.3719;2.8249,-.6562,1.3988;1.941,-1.8031,.3483;3.3279,-.8879,-.3105;1.5407,.1416,-.033; Gaussian 16 13-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C5H14BOS)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.9289 AuxInfo=1/0/N:11,18,12,22;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBC3C3HHHHHCHHHO/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s10;s10;s11;s11;;s18;s18;s18;s12s18;/rC:-1.5801,.309,1.3763;-.5599,.5699,1.0662;-2.0955,1.1813,1.7958;-1.571,-.5113,2.1087;-2.5547,-.2172,-.0966;-1.3677,-1.4487,-.7101;-1.7947,-1.8797,-1.6234;-.4135,-.9489,-.9259;-1.2349,-2.2315,.0498;-2.591,1.1261,-1.3611;1.2311,2.4408,-.4541;1.9902,1.4218,-.0583;3.0242,1.5593,.2841;-1.5491,1.4027,-1.9051;-3.6616,1.6678,-1.4632;1.6439,3.4494,-.442;.2055,2.2915,-.8013;2.4619,-.8373,.3719;2.8249,-.6562,1.3988;1.941,-1.8031,.3483;3.3279,-.8879,-.3105;1.5407,.1416,-.033; chk=SMe2_BH2_OMe_add1_3.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 1 1 1 32 12 1 1 1 11 12 12 1 1 1 1 1 12 1 1 1 16 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 1 1 1 0 0 1 1 1 3 0 0 1 1 1 1 1 0 1 1 1 0 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "SMe2_BH2_OMe_add1_3.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 510 A 455 A 455 664 510 37 36 443.6025079904 22 22 22 1.00e+00 60 F 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 Grimme-D2 -0.0121494053 0.000000 1.097741 0.000000 1.096597 1.806673 0.000000 1.099693 1.810496 1.799372 0.000000 1.842830 2.439446 2.397428 2.432624 0.000000 2.736329 2.807600 3.704859 2.977544 1.817170 0.000000 3.719453 3.841776 4.599010 3.981368 2.381762 1.096443 0.000000 2.871053 2.509288 3.843699 3.277144 2.409951 1.098551 1.805705 0.000000 2.886640 3.055566 3.928892 2.703905 2.412716 1.099086 1.799178 1.808774 0.000000 3.030286 3.213460 3.196004 3.969990 1.845153 2.923993 3.120507 3.039127 3.886312 0.000000 3.974665 3.003227 4.208889 4.809798 4.639529 4.684836 5.402725 3.797036 5.307113 4.142399 0.000000 4.005437 2.914330 4.493161 4.595031 4.831564 4.465423 5.260663 3.485772 4.874324 4.771991 1.330910 0.000000 4.894480 3.799541 5.351578 5.360207 5.867315 5.415314 6.219909 4.424165 5.706557 5.867252 2.130056 1.097875 0.000000 3.458921 3.240432 3.747493 4.446768 2.627845 3.096957 3.303558 2.788962 4.138569 1.207398 3.303445 3.992212 5.072714 0.000000 3.773735 4.150089 3.648275 4.677289 2.577909 3.942267 4.011929 4.205424 4.835585 1.204178 5.055106 5.828955 6.911172 2.174389 0.000000 4.854206 3.927277 4.912824 5.703415 5.584984 5.756179 6.451299 4.879810 6.387685 4.917005 1.089911 2.092526 2.450518 4.065121 5.689038 0.000000 3.443957 2.652812 3.643133 4.413560 3.795923 4.058608 4.698431 3.301316 4.822506 3.080907 1.093000 2.119776 3.107895 2.255449 3.972609 1.881198 0.000000 4.319829 3.404985 5.183854 4.403055 5.076522 4.026260 4.815267 3.156734 3.964045 5.691240 3.597679 2.347562 2.463280 5.127458 6.865889 4.439367 4.031999 0.000000 4.509549 3.615347 5.267251 4.455138 5.600817 4.759553 5.654304 3.997119 4.558794 6.334424 3.945199 2.671639 2.488110 5.855445 7.460938 4.651829 4.515529 1.104090 0.000000 4.232729 3.521529 5.224477 4.135443 4.787996 3.491923 4.224819 2.810152 3.218508 5.660473 4.377000 3.250718 3.533128 5.247423 6.835005 5.319927 4.593316 1.097521 1.788885 0.000000 5.325991 4.374413 6.175026 5.476583 5.924604 4.745836 5.380377 3.792186 4.770091 6.339785 3.936646 2.680930 2.536642 5.619135 7.530789 4.654601 4.483089 1.103679 1.796756 1.787430 0.000000 3.428308 2.409168 4.200829 3.833429 4.111587 3.383249 4.211879 2.409443 3.652688 4.450129 2.357839 1.357006 2.076361 3.826471 5.606962 3.334616 2.644756 1.403914 2.082209 2.021736 2.081114 0.000000 C5H14BOS(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 0 118.9289 AuxInfo=1/0/N:11,18,12,22;1,6,10,5/E:;(1,2)/CRV:1.3,3.3;4.3/rA:22nCHHHS3CHHHBC3C3HHHHHCHHHO/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;;s11;s12;s10;s10;s11;s11;;s18;s18;s18;s12s18;/rC:-1.1061,.0774,-1.5585;-.0826,-.1028,-1.2047;-1.4506,-.7481,-2.1928;-1.1705,1.0273,-2.1087;-2.2522,.1439,-.1169;-1.3145,1.367,.8459;-1.8664,1.5337,1.7785;-.3129,.9666,1.0536;-1.2493,2.3033,.2739;-2.1722,-1.4283,.8454;1.8609,-1.9929,.0874;2.4812,-.8202,-.0192;3.5458,-.7413,-.2756;-1.1417,-1.6701,1.4263;-3.1517,-2.119,.7289;2.4231,-2.911,-.0827;.8025,-2.0603,.3517;2.6308,1.5213,.0576;3.0894,1.6119,-.9426;1.9678,2.3808,.2196;3.428,1.5432,.8206;1.8439,.3636,.1647; 2.1137039 0.7985673 0.6833076 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 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= 509 509 509 509 509 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -696.955214517503 -697.052557543061 -0.097343025558 -697.154115414410 -0.101557871349 -697.154333157013 -0.000217742603 -697.154371730669 -0.000038573657 -697.154383138364 -0.000011407695 -697.154384244209 -0.000001105844 -697.154384577692 -0.000000333484 -697.154384662182 -0.000000084490 -697.154384682704 -0.000000020522 -697.154384685064 -0.000000002360 -697.154384685405 -0.000000000341 -697.154384685465 -0.000000000060 -697.154384685464 0.000000000000 -697.154384685 14 0.7542 6.946689979034e+02 -2.527933058506e+03 6.925193173316e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572332636 LenY= 1572072026 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C H H H S C H H H B C C H H H H H C H H H O 13 1 1 1 33 13 1 1 1 11 13 13 1 1 1 1 1 13 1 1 1 17 0.10969 -0.00135 -0.00098 0.00263 -0.02529 0.04469 -0.00025 -0.00090 0.00214 0.02859 0.00289 -0.00006 0.00006 -0.00962 -0.01064 0.00001 -0.00010 0.00006 0.00000 0.00000 -0.00000 -0.00036 123.31645 -6.03886 -4.37022 11.74599 -8.68553 50.23983 -1.12055 -4.03411 9.55356 41.00177 3.24959 -0.06499 0.24724 -42.98879 -47.57818 0.03496 -0.42929 0.06458 0.01259 0.00625 -0.00437 0.21949 44.00238 -2.15482 -1.55940 4.19126 -3.09921 17.92682 -0.39984 -1.43947 3.40895 14.63045 1.15954 -0.02319 0.08822 -15.33947 -16.97708 0.01247 -0.15318 0.02304 0.00449 0.00223 -0.00156 0.07832 41.13394 -2.01435 -1.45775 3.91804 -2.89718 16.75820 -0.37378 -1.34563 3.18672 13.67672 1.08395 -0.02168 0.08247 -14.33952 -15.87037 0.01166 -0.14320 0.02154 0.00420 0.00209 -0.00146 0.07321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.012522 0.011472 -0.010441 -0.005651 -0.049953 0.003963 -0.007209 0.004446 -0.003394 -0.108720 0.006932 0.002063 0.001407 0.015247 0.008340 0.001802 0.008863 0.001172 0.000880 0.000837 0.000863 0.002488 -0.060881 -0.008076 -0.000927 0.004928 -0.038888 0.014722 0.005687 0.000267 0.005560 -0.055476 -0.003519 -0.001032 -0.000693 -0.022658 0.000187 -0.000549 -0.004183 -0.000360 -0.000319 0.000023 -0.000312 -0.000959 0.048359 -0.003396 0.011367 0.000723 0.088842 -0.018684 0.001522 -0.004713 -0.002165 0.164196 -0.003414 -0.001032 -0.000714 0.007411 -0.008528 -0.001254 -0.004680 -0.000813 -0.000560 -0.000860 -0.000550 -0.001529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.016204 0.000129 0.001976 -0.000974 0.040497 0.032935 0.002433 0.005422 0.002460 -0.110894 -0.000480 0.000244 0.000115 -0.021259 0.026059 -0.001209 -0.002442 0.000876 0.000703 0.001233 0.000618 0.001162 -0.093148 -0.003397 -0.002967 -0.003695 0.095981 0.008792 -0.001412 0.002348 0.000410 -0.176511 -0.000799 -0.000285 -0.000179 0.016088 -0.009347 -0.000314 -0.000405 -0.000081 -0.000295 -0.000036 0.000127 -0.000248 -0.015433 -0.003509 0.008085 -0.008835 0.089923 0.012363 0.006125 0.000922 -0.001917 0.215620 -0.000101 -0.000551 -0.000060 0.006650 0.018284 0.000134 -0.000123 -0.000011 -0.000148 0.000014 0.000055 0.000009 -0.6372 0.6394 -0.4303 0.4386 0.7599 0.4797 -0.6337 -0.1169 0.7647 -0.0666 -0.0613 0.1279 -8.943 -8.222 17.165 -3.191 -2.934 6.125 -2.983 -2.742 5.725 1 C 13 0.0726 0.8668 0.4933 0.2138 -0.4967 0.8412 0.9742 0.0444 -0.2214 -0.0101 -0.0022 0.0123 -5.369 -1.167 6.536 -1.916 -0.417 2.332 -1.791 -0.389 2.18 2 H 1 0.913 -0.3351 0.2326 0.402 0.8364 -0.3726 -0.0697 0.4337 0.8983 -0.0119 -0.0036 0.0155 -6.361 -1.91 8.271 -2.27 -0.681 2.951 -2.122 -0.637 2.759 3 H 1 0.6809 0.415 0.6035 0.727 -0.4833 -0.4878 0.0893 0.7709 -0.6307 -0.0095 -0.0025 0.012 -5.079 -1.346 6.426 -1.812 -0.48 2.293 -1.694 -0.449 2.143 4 H 1 0.8194 0.2294 -0.5253 -0.4014 0.8839 -0.2401 0.4092 0.4076 0.8163 -0.1001 -0.0817 0.1819 -4.106 -3.35 7.456 -1.465 -1.195 2.66 -1.37 -1.117 2.487 5 S 33 -0.6132 0.6523 -0.4455 -0.4798 0.1405 0.8661 0.6275 0.7448 0.2268 -0.0247 -0.0216 0.0462 -3.312 -2.892 6.204 -1.182 -1.032 2.214 -1.105 -0.965 2.069 6 C 13 0.9075 -0.2883 0.3053 -0.4144 -0.4963 0.7629 0.0684 0.8189 0.5699 -0.0085 -0.0017 0.0102 -4.513 -0.905 5.417 -1.61 -0.323 1.933 -1.505 -0.302 1.807 7 H 1 -0.3031 0.1383 0.9429 -0.4929 0.8241 -0.2793 0.8156 0.5494 0.1816 -0.0053 -0.0033 0.0086 -2.845 -1.755 4.6 -1.015 -0.626 1.641 -0.949 -0.585 1.534 8 H 1 0.8659 -0.2917 -0.4064 0.4454 0.0798 0.8917 0.2277 0.9532 -0.199 -0.0044 -0.0021 0.0065 -2.356 -1.138 3.493 -0.841 -0.406 1.247 -0.786 -0.379 1.165 9 H 1 0.8996 0.3822 0.2113 -0.1978 0.788 -0.583 -0.3893 0.4827 0.7845 -0.1973 -0.1872 0.3844 -33.779 -32.043 65.823 -12.053 -11.434 23.487 -11.268 -10.689 21.956 10 B 11 0.0821 0.7831 0.6165 0.0318 -0.6203 0.7837 0.9961 -0.0447 -0.0758 -0.0036 -0.0034 0.007 -0.49 -0.452 0.941 -0.175 -0.161 0.336 -0.163 -0.151 0.314 11 C 13 0.0084 0.7051 0.7091 -0.1425 0.7027 -0.6971 0.9898 0.0952 -0.1063 -0.0016 -5.0E-4 0.0021 -0.212 -0.072 0.284 -0.076 -0.026 0.101 -0.071 -0.024 0.095 12 C 13 0.0342 0.6004 0.799 -0.0959 0.7977 -0.5954 0.9948 0.0563 -0.0848 -8.0E-4 -7.0E-4 0.0014 -0.409 -0.353 0.763 -0.146 -0.126 0.272 -0.137 -0.118 0.254 13 H 1 0.4429 0.8472 -0.2934 -0.3313 0.4588 0.8245 0.8331 -0.268 0.4839 -0.0361 0.0046 0.0314 -19.248 2.479 16.769 -6.868 0.885 5.984 -6.42 0.827 5.594 14 H 1 -0.495 0.6426 -0.5848 -0.4935 0.346 0.7979 0.7151 0.6836 0.1459 -0.0365 0.0052 0.0313 -19.49 2.765 16.725 -6.955 0.987 5.968 -6.501 0.922 5.579 15 H 1 0.0856 -0.0398 0.9955 0.3895 0.921 0.0033 0.917 -0.3875 -0.0944 -0.0013 -0.0011 0.0023 -0.686 -0.565 1.252 -0.245 -0.202 0.447 -0.229 -0.189 0.417 16 H 1 0.135 0.6318 0.7633 0.1186 0.7545 -0.6455 0.9837 -0.1777 -0.0269 -0.0049 -0.0045 0.0093 -2.59 -2.381 4.97 -0.924 -0.85 1.774 -0.864 -0.794 1.658 17 H 1 0.1675 -0.2946 0.9408 -0.3788 0.8618 0.3373 0.9102 0.4129 -0.0327 -8.0E-4 -7.0E-4 0.0016 -0.111 -0.101 0.211 -0.039 -0.036 0.075 -0.037 -0.034 0.07 18 C 13 -0.3358 0.8756 0.3473 0.2992 -0.2505 0.9207 0.8932 0.4131 -0.1778 -6.0E-4 -6.0E-4 0.0013 -0.346 -0.329 0.674 -0.123 -0.117 0.241 -0.115 -0.11 0.225 19 H 1 0.4431 -0.6038 0.6627 -0.3832 0.5407 0.7489 0.8105 0.5857 -0.0082 -9.0E-4 -8.0E-4 0.0017 -0.479 -0.444 0.922 -0.171 -0.158 0.329 -0.16 -0.148 0.308 20 H 1 -0.3908 0.9195 -0.0435 -0.0924 0.0078 0.9957 0.9158 0.3931 0.0819 -6.0E-4 -6.0E-4 0.0011 -0.308 -0.3 0.608 -0.11 -0.107 0.217 -0.103 -0.1 0.203 21 H 1 PT1520.400S 2025-07-13T09:34:49.000 -89.06700 -19.29393 -10.35208 -10.34662 -10.31674 -10.31300 -10.27113 -8.09660 -6.80852 -6.04418 -6.04227 -6.03753 -1.18488 -0.92993 -0.87797 -0.81204 -0.79340 -0.73761 -0.68313 -0.61522 -0.58391 -0.57204 -0.57018 -0.54341 -0.52570 -0.51970 -0.50353 -0.49689 -0.48091 -0.46098 -0.44614 -0.44043 -0.43267 -0.39897 -0.35548 -0.31758 -0.21406 0.08068 0.09405 0.10152 0.11590 0.12455 0.13923 0.15219 0.15331 0.15786 0.16239 0.16851 0.18103 0.18906 0.19036 0.19910 0.20226 0.20776 0.21852 0.23609 0.24559 0.24824 0.25661 0.26255 0.27541 0.27739 0.28941 0.29393 0.31018 0.31738 0.31928 0.33694 0.35085 0.36740 0.37623 0.38065 0.39112 0.39134 0.40100 0.41474 0.42759 0.44792 0.45351 0.46082 0.47015 0.47126 0.48162 0.48539 0.49108 0.49883 0.51211 0.51538 0.52035 0.53216 0.53778 0.55281 0.56282 0.57569 0.57776 0.59535 0.60414 0.62356 0.63022 0.64042 0.64223 0.66176 0.67551 0.68185 0.70318 0.71873 0.72326 0.76496 0.76965 0.77442 0.78005 0.79110 0.80591 0.81180 0.82869 0.83644 0.84790 0.85325 0.86088 0.87222 0.88511 0.90256 0.91119 0.92420 0.93395 0.93752 0.94115 0.96328 0.99101 0.99451 0.99828 1.00340 1.02299 1.02646 1.03159 1.05116 1.06263 1.06789 1.07364 1.08173 1.08703 1.10907 1.11467 1.12528 1.12906 1.14925 1.17088 1.18597 1.19295 1.20022 1.20226 1.21189 1.22809 1.24442 1.28581 1.30328 1.30921 1.31494 1.32320 1.35557 1.36226 1.38754 1.39063 1.40009 1.42813 1.43028 1.44153 1.44863 1.45757 1.47673 1.48201 1.49652 1.49784 1.50563 1.51492 1.52018 1.53655 1.54145 1.55025 1.56836 1.57811 1.58097 1.60972 1.62041 1.64208 1.65641 1.66396 1.67350 1.68291 1.69812 1.71669 1.73700 1.74393 1.75140 1.77323 1.78269 1.79355 1.81413 1.81851 1.83588 1.86421 1.86582 1.88414 1.93928 1.95786 1.97006 1.99671 2.02130 2.02902 2.06072 2.07545 2.09974 2.10739 2.12977 2.13880 2.17968 2.19317 2.20289 2.20969 2.22123 2.24085 2.29891 2.30999 2.33202 2.34408 2.36548 2.38319 2.43298 2.46163 2.47463 2.49465 2.53186 2.53835 2.58575 2.59028 2.61401 2.62818 2.63960 2.64862 2.66806 2.68025 2.69684 2.71755 2.73238 2.75495 2.77837 2.79970 2.81399 2.82667 2.84662 2.85607 2.87153 2.88441 2.89667 2.89965 2.91380 2.92389 2.92776 2.94026 2.96476 2.97260 2.98733 2.99238 3.00463 3.00860 3.03326 3.03899 3.05533 3.06932 3.08808 3.10606 3.12335 3.14113 3.16660 3.16929 3.18756 3.19395 3.20205 3.21102 3.22192 3.23546 3.24869 3.27726 3.28808 3.31355 3.31990 3.32388 3.34023 3.35798 3.37585 3.37953 3.39184 3.41180 3.42195 3.43823 3.44974 3.49967 3.50654 3.51169 3.51868 3.52299 3.53807 3.55005 3.57875 3.58117 3.59326 3.62218 3.63141 3.64592 3.65718 3.66686 3.67004 3.68133 3.68572 3.70870 3.72245 3.73737 3.74005 3.75429 3.75628 3.77152 3.77756 3.81153 3.81607 3.84237 3.86734 3.87567 3.88575 3.89628 3.91065 3.93309 3.95325 3.95991 3.96821 3.98192 4.00641 4.01157 4.03648 4.05083 4.05864 4.06698 4.06870 4.08802 4.10178 4.10249 4.11448 4.13500 4.14445 4.15194 4.16512 4.17183 4.20217 4.21654 4.22944 4.23664 4.24741 4.27244 4.27968 4.28722 4.29940 4.31167 4.32338 4.33165 4.34631 4.36780 4.39845 4.42426 4.43535 4.45727 4.48018 4.52690 4.54150 4.58293 4.59487 4.62450 4.63700 4.66802 4.67322 4.68388 4.69971 4.71093 4.71851 4.71983 4.73393 4.75979 4.77810 4.78636 4.91602 4.95440 4.96543 5.02536 5.04612 5.06839 5.08422 5.09577 5.11009 5.11269 5.13292 5.13698 5.14612 5.19492 5.21499 5.22488 5.24683 5.25920 5.27304 5.28042 5.28971 5.29700 5.30726 5.31965 5.34929 5.35133 5.41843 5.43172 5.44626 5.48265 5.54775 5.57059 5.59217 5.63732 5.65140 5.66716 5.67605 5.68985 5.71152 5.74028 5.79363 5.99320 6.01466 6.13206 6.16111 6.59769 6.81662 6.89712 6.93759 6.94479 6.96291 7.01788 7.04840 7.17096 7.23036 7.37967 7.53704 9.29085 9.55396 9.64794 15.28428 19.79472 23.08646 23.47485 23.61190 23.65818 23.66471 44.37912 -89.06723 -19.29393 -10.35207 -10.34662 -10.31595 -10.31080 -10.27107 -8.09662 -6.80352 -6.04403 -6.04252 -6.03781 -1.18488 -0.92530 -0.87792 -0.80786 -0.79336 -0.73114 -0.68299 -0.61510 -0.57260 -0.57014 -0.56970 -0.54177 -0.51961 -0.50947 -0.50207 -0.49673 -0.48044 -0.45586 -0.44522 -0.43411 -0.43153 -0.39289 -0.35245 -0.31752 0.01865 0.08073 0.09678 0.11222 0.11483 0.12781 0.13960 0.15139 0.15684 0.15864 0.16471 0.16891 0.18360 0.19001 0.19107 0.20033 0.20272 0.21160 0.22005 0.23809 0.24497 0.25011 0.25748 0.26874 0.27710 0.28179 0.29419 0.29676 0.31535 0.31851 0.32065 0.33790 0.35109 0.36795 0.37699 0.38129 0.39167 0.39332 0.40192 0.41570 0.42965 0.45058 0.45432 0.46054 0.47032 0.47202 0.48226 0.48776 0.49247 0.49946 0.51416 0.51720 0.52250 0.53334 0.54288 0.55471 0.56513 0.57706 0.58058 0.59544 0.60406 0.62400 0.63094 0.64219 0.64431 0.66436 0.67655 0.68467 0.70380 0.72276 0.72401 0.76597 0.77327 0.77627 0.78444 0.79161 0.80796 0.81343 0.83009 0.83742 0.84855 0.85561 0.86210 0.87390 0.88637 0.90241 0.91164 0.92488 0.93418 0.94175 0.94253 0.96374 0.99162 0.99608 1.00141 1.00609 1.02370 1.02795 1.03288 1.05229 1.06354 1.06808 1.07665 1.08313 1.08837 1.11078 1.11636 1.12594 1.13770 1.14948 1.17206 1.18687 1.19303 1.20117 1.20367 1.21254 1.22974 1.24542 1.28665 1.30545 1.31122 1.31627 1.32561 1.35593 1.36743 1.38944 1.39152 1.40067 1.42862 1.43076 1.44264 1.45022 1.45860 1.47780 1.48441 1.49744 1.49922 1.50805 1.51830 1.52208 1.53735 1.54334 1.55208 1.56898 1.57989 1.58222 1.61027 1.62129 1.64504 1.65725 1.66534 1.67531 1.68475 1.69906 1.71829 1.73730 1.74773 1.75357 1.77818 1.78372 1.79384 1.81839 1.82459 1.83771 1.86704 1.87124 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23.61387 23.65821 23.66476 44.37912 2-A. 3.5024 4.1220 -1.9801 5.7601 -60.8062 -59.8379 -61.5771 -3.6414 2.5391 3.4502 -0.0658 0.9025 -0.8367 -3.6414 2.5391 3.4502 71.5373 28.8767 -13.2096 20.1890 24.0284 -11.9404 3.1396 13.2490 -5.8384 -6.0357 -1634.0963 -610.2121 -291.9193 -35.9949 24.8690 -47.8286 17.6482 28.1347 20.7256 -377.4110 -331.1644 -158.2690 28.5664 10.7646 -8.0630 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 BPR 2025-07-13T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-697.1543847 S2=0.754187 S2-1=0. S2A=0.750013 RMSD=5.579e-09 Dipole=1.4984384,-1.2042211,1.2000468 Quadrupole=-0.3157703,2.2770222,-1.9612519,1.7839668,-2.595724,1.8456779 PG=C01 [X(C5H14B1O1S1)] 0 -1.5801386212 0.3089600172 1.3762508638 0 -0.5599341154 0.5698954986 1.0661995934 0 -2.0955176257 1.1812598331 1.795777431 0 -1.5709712673 -0.5112776651 2.1086794969 0 -2.5547458722 -0.2171687418 -0.0966204748 0 -1.3677209322 -1.4487066176 -0.7101294114 0 -1.7947038907 -1.8796829678 -1.6234382532 0 -0.4135380485 -0.9489016768 -0.9258726212 0 -1.2348505268 -2.2315245763 0.0498260867 0 -2.5909820936 1.1260930812 -1.3611063298 0 1.2311040852 2.440796828 -0.4540901281 0 1.990194885 1.4217510936 -0.0583020606 0 3.024188643 1.5593160042 0.2841347472 0 -1.5491414017 1.402676913 -1.9050532747 0 -3.6615806914 1.6678027739 -1.4631539232 0 1.6439159786 3.4494329647 -0.4420486289 0 0.2055466016 2.2914552749 -0.8013343508 0 2.4619221222 -0.8373273012 0.3719128019 0 2.8248579239 -0.656196307 1.3987937128 0 1.9410204465 -1.8030680478 0.3482581949 0 3.3278848733 -0.8878764727 -0.3104811873 0 1.5406627473 0.1416164517 -0.0329646247