Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 4-Aug-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 19 19 (5D, 7F) def2SVP RwB97XD def2SVP FOpt #p opt freq scrf=(solvent=diethylether) nosymm def2svp wb97xd 160.14939999999996 0 1 AuxInfo=1/0/N:1,4,16,12,14,10,11,9,7,8,6/E:(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:19C3HHC3HSO1O1C3C3C3C3HC3HC3HHH/rB:s1;s1;s1;s4;s4;s6;s6;s6;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/BCB/wB97XD/alkene_SO2Ph.log mem=300GB chk=alkene_SO2Ph.chk #p opt freq scrf=(solvent=diethylether) nosymm def2svp wb97xd 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=1,72=8,74=-58/1,2,3 4//1 5/5=2,38=5,53=8/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=8,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 1 1 12 1 32 16 16 12 12 12 12 1 12 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 4 4 6 6 6 9 9 10 10 11 11 12 12 14 14 16 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 18 19 1.07 1.07 1.3552 1.07 1.78 1.4597 1.4598 1.7765 1.3947 1.3946 1.3928 1.0912 1.3928 1.0911 1.3959 1.0914 1.3959 1.0914 1.0919 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 2 2 3 1 1 5 4 4 4 7 7 8 6 6 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 1 1 1 4 4 4 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 3 4 4 5 6 6 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 119.8865 120.2269 119.8865 120.2269 119.8865 119.8865 106.9903 106.9711 103.4287 120.5324 108.7901 108.7878 118.9744 118.9273 122.0978 118.6075 120.1332 121.2558 118.6197 120.1268 121.2499 120.0671 119.7446 120.1874 120.0576 119.7485 120.193 120.5481 119.7247 119.7265 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 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 1 1 1 5 5 5 4 4 7 7 8 8 6 6 11 11 6 6 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 5 6 5 6 7 8 9 7 8 9 10 11 10 11 10 11 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 -180.0 0.0 0.0 -180.0 -65.1852 65.2541 -179.9707 114.8148 -114.7459 0.0293 90.044 -89.6985 -23.4449 156.8126 -156.4897 23.7678 -179.2376 1.4339 0.4964 -178.8321 179.2376 -1.4399 -0.4965 178.8261 -0.1343 -179.7892 179.1863 -0.4685 0.1344 179.7888 -179.1802 0.4742 -0.2137 -179.9012 179.4397 -0.2478 0.2136 179.9011 -179.4392 0.2483 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|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 19 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. Berny optimization. local minimum Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00619 0.01547 0.01620 0.02117 0.02144 0.02160 0.02166 0.02169 0.02170 0.02172 0.02325 0.03418 0.04699 0.09865 0.10246 0.11145 0.12274 0.15786 0.15958 0.16000 0.16001 0.16019 0.16124 0.18812 0.20028 0.21997 0.22015 0.22076 0.24063 0.24850 0.25147 0.27230 0.29598 0.34603 0.34647 0.34649 0.34679 0.34733 0.35591 0.37238 0.38765 0.42362 0.42446 0.46363 0.46412 0.46475 0.47694 0.64203 0.68156 0.91732 -4.88837572e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.06621 2.06447 2.50919 2.06556 3.35829 2.76282 2.76181 3.37250 2.63594 2.63363 2.63136 2.06263 2.63419 2.06220 2.63899 2.06279 2.63643 2.06281 2.06353 2.06906 2.10553 2.10857 2.18654 2.09964 1.99627 1.89043 1.87095 1.81116 2.09959 1.88727 1.88359 2.07782 2.07854 2.12680 2.07331 2.09570 2.11413 2.07306 2.09228 2.11778 2.09524 2.09066 2.09726 2.09530 2.09015 2.09772 2.10260 2.08999 2.09058 3.13329 0.03536 -0.00154 -3.09947 -0.01741 2.27249 -2.02017 -3.11988 -0.82997 1.16055 1.49323 -1.65532 -0.51177 2.62286 -2.80850 0.32613 -3.13754 0.01407 0.01121 -3.12037 3.13825 -0.01489 -0.01051 3.11954 -0.00431 -3.13906 3.12716 -0.00759 0.00291 3.13838 -3.12696 0.00851 -0.00300 -3.13930 3.13172 -0.00457 0.00371 3.14001 -3.13173 0.00457 0.00002 -0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00003 -0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -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 0.00002 -0.00001 0.00004 0.00001 -0.00006 0.00003 0.00002 -0.00005 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00005 0.00003 0.00014 0.00002 -0.00017 0.00003 -0.00003 0.00002 0.00000 -0.00004 0.00002 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00017 -0.00021 -0.00007 -0.00011 -0.00013 -0.00012 -0.00010 -0.00017 -0.00016 -0.00014 0.00021 0.00017 0.00018 0.00014 0.00019 0.00015 -0.00006 -0.00001 -0.00002 0.00003 0.00006 -0.00000 0.00001 -0.00004 0.00005 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00004 -0.00006 -0.00003 -0.00005 -0.00002 0.00006 0.00002 0.00004 0.00000 0.00002 -0.00010 -0.00000 0.00001 -0.00002 -0.00005 -0.00005 -0.00004 0.00000 0.00002 -0.00004 -0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00012 -0.00009 -0.00003 0.00007 -0.00003 -0.00004 0.00005 -0.00007 0.00007 -0.00008 0.00007 -0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00036 0.00047 -0.00003 0.00008 0.00001 -0.00011 -0.00012 0.00011 -0.00001 -0.00002 0.00033 0.00026 0.00022 0.00015 0.00028 0.00021 0.00008 -0.00005 0.00015 0.00002 -0.00008 0.00002 -0.00015 -0.00005 -0.00015 -0.00007 -0.00002 0.00006 0.00016 0.00007 0.00006 -0.00004 0.00016 0.00004 0.00008 -0.00004 -0.00017 -0.00005 -0.00007 0.00005 0.00004 -0.00010 0.00004 0.00002 -0.00007 -0.00001 -0.00003 -0.00010 0.00000 0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00014 -0.00014 0.00000 0.00022 -0.00001 -0.00021 0.00008 -0.00010 0.00009 -0.00008 0.00003 0.00000 -0.00007 0.00002 0.00005 -0.00003 -0.00003 0.00006 -0.00004 -0.00001 0.00004 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00003 0.00019 0.00026 -0.00010 -0.00003 -0.00012 -0.00023 -0.00022 -0.00006 -0.00017 -0.00016 0.00054 0.00043 0.00039 0.00029 0.00047 0.00036 0.00001 -0.00006 0.00012 0.00005 -0.00003 0.00002 -0.00014 -0.00009 -0.00010 -0.00003 -0.00003 0.00004 0.00013 0.00005 0.00008 0.00000 0.00010 0.00001 0.00003 -0.00006 -0.00012 -0.00002 -0.00004 0.00006 2.06625 2.06436 2.50923 2.06558 3.35822 2.76281 2.76178 3.37240 2.63594 2.63365 2.63133 2.06262 2.63415 2.06220 2.63899 2.06279 2.63643 2.06282 2.06353 2.06920 2.10539 2.10857 2.18675 2.09963 1.99606 1.89051 1.87085 1.81125 2.09951 1.88730 1.88359 2.07775 2.07856 2.12685 2.07328 2.09567 2.11419 2.07303 2.09227 2.11783 2.09523 2.09066 2.09727 2.09530 2.09015 2.09771 2.10263 2.09000 2.09055 3.13348 0.03562 -0.00164 -3.09950 -0.01753 2.27227 -2.02039 -3.11994 -0.83014 1.16038 1.49377 -1.65489 -0.51138 2.62315 -2.80803 0.32650 -3.13753 0.01400 0.01133 -3.12032 3.13822 -0.01487 -0.01065 3.11945 -0.00441 -3.13909 3.12713 -0.00755 0.00304 3.13843 -3.12688 0.00851 -0.00290 -3.13929 3.13176 -0.00463 0.00360 3.13999 -3.13176 0.00462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000010 0.001025 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.435810e-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 1 1 1 4 4 6 6 6 9 9 10 10 11 11 12 12 14 14 16 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 18 19 1.0934 1.0925 1.3278 1.093 1.7771 1.462 1.4615 1.7846 1.3949 1.3937 1.3925 1.0915 1.394 1.0913 1.3965 1.0916 1.3951 1.0916 1.092 -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 2 2 3 1 1 5 4 4 4 7 7 8 6 6 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 1 1 1 4 4 4 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 3 4 4 5 6 6 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 118.5486 120.6383 120.8121 125.2793 120.3006 114.3778 108.3135 107.1975 103.7719 120.2974 108.1328 107.9216 119.0505 119.0916 121.8567 118.7918 120.0748 121.1308 118.7776 119.8789 121.3401 120.0486 119.7861 120.1641 120.0519 119.7567 120.1904 120.4702 119.7476 119.7815 -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 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 2 3 3 1 1 1 5 5 5 4 4 7 7 8 8 6 6 11 11 6 6 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 5 6 5 6 7 8 9 7 8 9 10 11 10 11 10 11 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 179.5245 2.0259 -0.0881 -177.5867 -0.9977 130.2042 -115.7472 -178.7559 -47.554 66.4946 85.5557 -94.8429 -29.3225 150.2789 -160.9155 18.686 -179.7679 0.806 0.6422 -178.784 179.8083 -0.8531 -0.602 178.7367 -0.2468 -179.8548 179.173 -0.4349 0.1667 179.8159 -179.1618 0.4873 -0.1719 -179.8685 179.4346 -0.2621 0.2128 179.9093 -179.4349 -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|-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 -0.0096303885 PCM UFF Total charges None On-the-fly selection DiethylEther 4.240000 1.829527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.14939999999996 AuxInfo=1/0/N:1,4,16,12,14,10,11,9,7,8,6/E:(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:19C3HHC3HSO1O1C3C3C3C3HC3HC3HHH/rB:s1;s1;s1;s4;s4;s6;s6;s6;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.070000 0.000000 1.070000 1.852234 0.000000 1.355200 2.107479 2.103938 0.000000 2.107479 3.055514 2.427032 1.070000 0.000000 2.721937 2.848821 3.715929 1.780000 2.492261 0.000000 3.202727 3.069595 4.191593 2.611063 3.376759 1.459712 0.000000 3.202927 3.070320 4.191629 2.610774 3.376065 1.459752 2.535084 0.000000 4.080579 4.485977 4.892155 2.791582 2.840750 1.776463 2.637628 2.637622 0.000000 4.828447 5.276001 5.561805 3.563747 3.453665 2.738864 2.973908 3.876890 1.394688 0.000000 4.824771 5.273730 5.557190 3.559521 3.447633 2.738176 3.877414 2.974138 1.394642 2.440756 0.000000 6.063410 6.593909 6.711408 4.748022 4.424796 4.031096 4.352297 5.008355 2.396944 1.392826 2.802972 0.000000 4.714470 5.083306 5.442275 3.612567 3.631346 2.868872 2.578118 4.192806 2.159574 1.091167 3.423042 2.169732 0.000000 6.060513 6.592108 6.707616 4.744898 4.420157 4.030666 5.009135 4.352073 2.397012 2.803183 1.392776 2.424393 3.894125 0.000000 4.707772 5.079073 5.433916 3.605157 3.621200 2.867610 4.193317 2.578853 2.159451 3.422988 1.091150 3.893895 4.312765 2.169612 0.000000 6.588320 7.156750 7.211007 5.234160 4.830436 4.536416 5.197194 5.196593 2.760014 2.415898 2.415766 1.395870 3.413167 1.395901 3.413019 0.000000 6.807762 7.342091 7.409722 5.540678 5.185387 4.892731 4.974837 5.973019 3.389521 2.153984 3.894387 1.091443 2.500546 3.412915 4.985289 2.161442 0.000000 6.803109 7.339146 7.403554 5.535859 5.178299 4.892044 5.973926 4.974666 3.389567 3.894590 2.153975 3.412941 4.985511 1.091435 2.500453 2.161525 4.313177 0.000000 7.628779 8.229683 8.204295 6.273693 5.794792 5.628287 6.256945 6.256267 3.851891 3.403190 3.403098 2.156864 4.314970 2.156912 4.314876 1.091877 2.486075 2.486228 0.000000 2.1410862 0.6424933 0.6067987 -10.33189 -10.33153 -10.33151 -10.32598 -10.32358 -10.32356 -8.25536 -6.20898 -6.20821 -6.20773 -1.20895 -1.09567 -0.98033 -0.90430 -0.87681 -0.86359 -0.78610 -0.71918 -0.71495 -0.66571 -0.64302 -0.60467 -0.57236 -0.57088 -0.55018 -0.54126 -0.53467 -0.53052 -0.50307 -0.48456 -0.46739 -0.45022 -0.43247 -0.41912 -0.39908 -0.37943 -0.36363 -0.36022 -0.35544 0.01776 0.02536 0.04464 0.12987 0.13544 0.15945 0.17512 0.17895 0.19248 0.20250 0.21051 0.21361 0.23075 0.23815 0.24074 0.25504 0.33412 0.35232 0.35765 0.36962 0.38650 0.41132 0.45735 0.46685 0.47512 0.49874 0.50506 0.51128 0.52522 0.53666 0.54586 0.55337 0.55719 0.57590 0.59129 0.60132 0.60164 0.64349 0.64371 0.66054 0.69983 0.71587 0.71659 0.72840 0.74233 0.74419 0.75442 0.75798 0.76407 0.76490 0.78200 0.80046 0.80538 0.80591 0.82046 0.83198 0.88262 0.89957 0.90491 0.92586 0.93202 0.97383 0.99683 1.03437 1.05970 1.09837 1.11276 1.11568 1.15827 1.20262 1.21895 1.22177 1.25601 1.26408 1.28889 1.30562 1.31030 1.31212 1.32302 1.34554 1.36151 1.36918 1.37870 1.38141 1.42037 1.55392 1.61288 1.63939 1.67305 1.72773 1.75766 1.76855 1.77121 1.77752 1.79866 1.81766 1.82023 1.82349 1.83444 1.86631 1.89116 1.89850 1.90994 1.91986 1.95663 2.00562 2.00899 2.01964 2.04563 2.05308 2.10743 2.12129 2.17184 2.18092 2.20839 2.22167 2.28978 2.32979 2.36099 2.36889 2.37631 2.38781 2.38950 2.41760 2.42250 2.47441 2.49378 2.59597 2.65781 2.68094 2.70575 2.71057 2.73334 2.74264 2.75616 2.77373 2.79943 2.80097 2.82898 2.85831 2.86552 2.89641 2.93085 2.95147 2.98402 3.05285 3.08810 3.09940 3.19357 3.26972 3.27914 3.40568 3.51431 3.68258 -3.0051 4.7653 0.0127 5.6337 -91.0823 -35.3696 -71.5055 21.8672 0.0989 0.0582 -25.0965 30.6162 -5.5197 21.8672 0.0989 0.0582 -1044.2643 -458.4538 -0.4483 -121.6823 -125.8136 0.4308 -305.2981 -203.3864 -0.0259 0.4508 -9314.6397 -4527.3408 -406.3075 -2829.7616 0.0410 -2004.0583 -2.4742 -2.6910 -2.5910 -1496.5102 -1480.9802 -916.7837 1.9504 0.6369 -953.8842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.14939999999996 AuxInfo=1/0/N:1,4,16,12,14,10,11,9,7,8,6/E:(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:19C3HHC3HSO1O1C3C3C3C3HC3HC3HHH/rB:s1;s1;s1;s4;s4;s6;s6;s6;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.093390 0.000000 1.092468 1.879014 0.000000 1.327808 2.106730 2.107751 0.000000 2.152749 3.113186 2.519120 1.093048 0.000000 2.702290 2.844595 3.723187 1.777132 2.440592 0.000000 2.916553 2.480863 4.005340 2.632204 3.592265 1.462021 0.000000 3.690459 3.967788 4.588769 2.613423 2.853414 1.461485 2.535616 0.000000 3.780613 3.995812 4.681783 2.802356 3.107778 1.784650 2.635631 2.631749 0.000000 4.142848 4.142385 5.001481 3.530348 4.001337 2.747404 2.995305 3.886319 1.394877 0.000000 4.803053 5.203589 5.594362 3.625234 3.530447 2.746970 3.855260 2.947539 1.393659 2.437215 0.000000 5.376433 5.441419 6.130267 4.733505 5.016136 4.040806 4.363580 5.012361 2.399074 1.392456 2.801363 0.000000 3.806359 3.555678 4.679276 3.535962 4.243355 2.875171 2.625433 4.215231 2.159395 1.091495 3.420189 2.168366 0.000000 5.898678 6.283790 6.621558 4.805661 4.652804 4.041628 4.990758 4.330637 2.399137 2.801207 1.393953 2.423331 3.892503 0.000000 4.991018 5.491380 5.743022 3.699468 3.423558 2.871323 4.157763 2.530761 2.156022 3.418797 1.091267 3.892371 4.308943 2.171715 0.000000 6.137176 6.380575 6.850724 5.260877 5.285871 4.548226 5.192904 5.188487 2.763578 2.415890 2.416057 1.396491 3.412792 1.395140 3.413870 0.000000 5.958405 5.908761 6.661032 5.506448 5.866627 4.901565 4.994292 5.982803 3.391464 2.154211 3.892919 1.091582 2.499055 3.411992 4.983901 2.161869 0.000000 6.780433 7.244536 7.450538 5.615977 5.306490 4.902163 5.947897 4.944838 3.391166 3.892771 2.155249 3.412393 4.984041 1.091590 2.503378 2.160941 4.312865 0.000000 7.149098 7.395834 7.811902 6.302392 6.274982 5.640201 6.251868 6.247541 3.855553 3.403414 3.404030 2.157749 4.314563 2.156899 4.316771 1.091975 2.486811 2.486459 0.000000 1.9435529 0.6865110 0.6211183 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= 209 209 209 209 209 MxSgAt= 19 MxSgA2= 19. 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. 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= 209 209 209 209 209 MxSgAt= 19 MxSgA2= 19. 1 -1.18230134e+00 1.87479448e+00 4.99381928e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 1 1 6 1 16 8 8 6 6 6 6 1 6 1 6 1 1 1 0.028179596 0.039154870 0.000074119 0.005885541 -0.016629299 -0.000028496 -0.015918038 -0.001394032 -0.000006184 -0.016277480 -0.039239117 -0.000058882 -0.002942234 0.018446174 0.000036011 -0.010699370 0.000505062 -0.000007332 0.005073467 -0.001394738 0.000123218 0.005070680 -0.001376049 -0.000099616 0.001025820 0.001021228 0.000012450 0.000326600 0.000088202 -0.000897534 0.000360824 0.000120349 0.000846695 0.000004533 0.000367471 0.000049766 -0.000086795 -0.000176928 -0.000101914 -0.000001824 0.000386795 -0.000011006 -0.000079368 -0.000178706 0.000080767 0.000020344 0.000022445 -0.000010779 0.000015844 0.000110180 0.000033844 0.000016479 0.000114702 -0.000034083 0.000025382 0.000051389 -0.000001043 0.039239117 0.009571179 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -857.593428472660 -857.593429131896 -0.000000659236 -857.593429182087 -0.000000050191 -857.593429184488 -0.000000002401 -857.593429185980 -0.000000001492 -857.593429186036 -0.000000000056 -857.593429186047 -0.000000000011 -857.593429186 7 8.520726704129e+02 -3.419081760945e+03 1.007129580440e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40265218364 LenY= 40265174242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /home/kwy/g16/l716.exe) PT8054.300S Fri Aug 4 11:19:28 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H H C H S O O C C C C H C H C H H H 0.000819 0.080877 0.089285 -0.140270 0.094551 0.825606 -0.506043 -0.506092 -0.167659 0.020526 0.020481 -0.030910 0.050184 -0.030886 0.050144 0.000305 0.049596 0.049594 0.049894 -0.00000 -10.33624 -10.33018 -10.32974 -10.32469 -10.32259 -10.32240 -8.25407 -6.20782 -6.20690 -6.20625 -1.20761 -1.09493 -0.97858 -0.90946 -0.87513 -0.86199 -0.78456 -0.71785 -0.71612 -0.66457 -0.63496 -0.60426 -0.57317 -0.57159 -0.56032 -0.54518 -0.52912 -0.52697 -0.49498 -0.48347 -0.46783 -0.44851 -0.42288 -0.41523 -0.40075 -0.38719 -0.37773 -0.35447 -0.35326 0.00841 0.03976 0.05159 0.12984 0.14437 0.16336 0.17269 0.18049 0.18254 0.19525 0.19929 0.20937 0.23194 0.23801 0.24476 0.26288 0.33658 0.35349 0.36287 0.36493 0.39105 0.39957 0.45032 0.47447 0.47884 0.49498 0.50348 0.51592 0.52373 0.53766 0.55007 0.55462 0.55882 0.57945 0.59626 0.60770 0.62394 0.64675 0.65289 0.66030 0.67979 0.70249 0.71599 0.72480 0.73218 0.73880 0.74040 0.74935 0.75415 0.77859 0.78023 0.80221 0.80533 0.82523 0.83128 0.84957 0.87315 0.88580 0.91724 0.92826 0.94406 0.94956 1.01885 1.04182 1.06106 1.09934 1.13679 1.14673 1.14904 1.19216 1.21001 1.23535 1.24428 1.24916 1.28819 1.30443 1.30606 1.31237 1.31995 1.34397 1.35422 1.37090 1.38066 1.40416 1.55105 1.56613 1.59864 1.63965 1.66169 1.67142 1.74278 1.76692 1.76731 1.77801 1.80398 1.81040 1.82069 1.82281 1.83453 1.86219 1.87617 1.88410 1.91277 1.91730 1.95409 2.00554 2.01449 2.02036 2.04726 2.05552 2.07312 2.12549 2.16299 2.17426 2.20994 2.22111 2.28783 2.32854 2.35740 2.36642 2.36865 2.37698 2.38659 2.40575 2.41842 2.44509 2.52105 2.59730 2.66040 2.68368 2.70824 2.71269 2.72831 2.73903 2.75743 2.75914 2.79200 2.80114 2.80637 2.84657 2.88127 2.89328 2.93122 2.95274 2.98094 3.03757 3.04871 3.09644 3.19446 3.28019 3.29407 3.39495 3.52443 3.68298 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H H C H S O O C C C C H C H C H H H -0.013406 0.095585 0.095378 -0.134098 0.093215 0.814768 -0.500304 -0.507870 -0.142029 0.013554 0.004972 -0.031706 0.046437 -0.029247 0.049984 -0.001470 0.048605 0.048616 0.049015 -0.00000 -1.34211600e+00 1.82552097e+00 4.59610336e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4113 4.6400 1.1682 5.8764 -95.2822 -39.6243 -69.3047 20.3535 4.9641 0.3318 -27.2118 28.4461 -1.2343 20.3535 4.9641 0.3318 -1075.8289 -476.0340 32.3054 -139.5749 -136.6132 28.8937 -303.9306 -200.2417 5.7662 3.5823 -9498.9691 -4497.2194 -462.2191 -2857.2321 212.3297 -2052.3432 43.4959 170.2539 56.3623 -1563.8148 -1500.8696 -903.1243 28.5407 34.4650 -941.8644 0 -857.5934292 8.412E-9 1.457E-5 -20.2313264,21.1489965,-0.9176702,15.1323162,3.6906924,0.2467013 C01 [X(C8H8O2S1)] -1.342116 1.825521 0.4596103 -0.000051433 -0.000044597 0.000014689 0.000023844 0.000005901 0.000017364 0.000033502 0.000008875 0.000000611 0.000007872 -0.000000987 -0.000006735 0.000016826 0.000013591 -0.000013308 -0.000016340 0.000027806 0.000006432 0.000007887 0.000000922 -0.000018366 -0.000007709 0.000000139 0.000027095 -0.000004748 -0.000008798 -0.000009151 0.000012513 0.000009900 0.000015256 0.000004719 0.000021796 -0.000008416 -0.000008452 -0.000013510 -0.000004944 0.000002195 -0.000002573 -0.000004992 -0.000013439 -0.000014750 -0.000000907 -0.000002721 -0.000002888 -0.000001509 0.000003759 -0.000002468 -0.000003313 0.000001171 0.000000115 0.000000276 -0.000005231 0.000002529 -0.000004695 -0.000004214 -0.000001003 -0.000005387 160.14939999999996 AuxInfo=1/0/N:1,4,16,12,14,10,11,9,7,8,6/E:(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:19C3HHC3HSO1O1C3C3C3C3HC3HC3HHH/rB:s1;s1;s1;s4;s4;s6;s6;s6;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.14939999999996 AuxInfo=1/0/N:1,4,16,12,14,10,11,9,7,8,6/E:(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:19C3HHC3HSO1O1C3C3C3C3HC3HC3HHH/rB:s1;s1;s1;s4;s4;s6;s6;s6;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;; Title Card Required 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 12 1 1 12 1 32 16 16 12 12 12 12 1 12 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 13.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "alkene_SO2Ph.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 4 4 6 6 6 9 9 10 10 11 11 12 12 14 14 16 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 18 19 1.0934 1.0925 1.3278 1.093 1.7771 1.462 1.4615 1.7846 1.3949 1.3937 1.3925 1.0915 1.394 1.0913 1.3965 1.0916 1.3951 1.0916 1.092 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 2 2 3 1 1 5 4 4 4 7 7 8 6 6 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 1 1 1 4 4 4 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 3 4 4 5 6 6 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 118.5486 120.6383 120.8121 125.2793 120.3006 114.3778 108.3135 107.1975 103.7719 120.2974 108.1328 107.9216 119.0505 119.0916 121.8567 118.7918 120.0748 121.1308 118.7776 119.8789 121.3401 120.0486 119.7861 120.1641 120.0519 119.7567 120.1904 120.4702 119.7476 119.7815 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 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 1 1 1 5 5 5 4 4 7 7 8 8 6 6 11 11 6 6 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 5 6 5 6 7 8 9 7 8 9 10 11 10 11 10 11 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 179.5245 2.0259 -0.0881 -177.5867 -0.9977 130.2042 -115.7472 -178.7559 -47.554 66.4946 85.5557 -94.8429 -29.3225 150.2789 -160.9155 18.686 -179.7679 0.806 0.6422 -178.784 179.8083 -0.8531 -0.602 178.7367 -0.2468 -179.8548 179.173 -0.4349 0.1667 179.8159 -179.1618 0.4873 -0.1719 -179.8685 179.4346 -0.2621 0.2128 179.9093 -179.4349 0.2617 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|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. 0.00214 0.00374 0.01367 0.01569 0.01804 0.01853 0.02087 0.02458 0.02660 0.02868 0.03049 0.03058 0.03185 0.04642 0.09318 0.09892 0.10796 0.11151 0.11383 0.11516 0.12119 0.12263 0.12372 0.12399 0.16035 0.16862 0.17441 0.18261 0.19370 0.19469 0.20124 0.21518 0.25347 0.26437 0.29097 0.36520 0.36540 0.36558 0.36632 0.36722 0.36810 0.36916 0.36944 0.43170 0.43490 0.49281 0.49359 0.52938 0.64609 0.65264 0.66683 Angle between quadratic step and forces= 75.49 degrees. 1 2 0.00083388 0.00000027 0.00000017 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.06621 2.06447 2.50919 2.06556 3.35829 2.76282 2.76181 3.37250 2.63594 2.63363 2.63136 2.06263 2.63419 2.06220 2.63899 2.06279 2.63643 2.06281 2.06353 2.06906 2.10553 2.10857 2.18654 2.09964 1.99627 1.89043 1.87095 1.81116 2.09959 1.88727 1.88359 2.07782 2.07854 2.12680 2.07331 2.09570 2.11413 2.07306 2.09228 2.11778 2.09524 2.09066 2.09726 2.09530 2.09015 2.09772 2.10260 2.08999 2.09058 3.13329 0.03536 -0.00154 -3.09947 -0.01741 2.27249 -2.02017 -3.11988 -0.82997 1.16055 1.49323 -1.65532 -0.51177 2.62286 -2.80850 0.32613 -3.13754 0.01407 0.01121 -3.12037 3.13825 -0.01489 -0.01051 3.11954 -0.00431 -3.13906 3.12716 -0.00759 0.00291 3.13838 -3.12696 0.00851 -0.00300 -3.13930 3.13172 -0.00457 0.00371 3.14001 -3.13173 0.00457 0.00002 -0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00003 -0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -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 0.00005 -0.00009 0.00004 0.00004 -0.00007 -0.00001 -0.00003 -0.00011 0.00000 0.00003 -0.00003 -0.00001 -0.00005 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00017 -0.00015 -0.00002 0.00025 -0.00002 -0.00023 0.00008 -0.00011 0.00012 -0.00008 0.00002 -0.00000 -0.00006 0.00003 0.00004 -0.00002 -0.00007 0.00010 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00024 0.00038 -0.00010 0.00003 -0.00010 -0.00022 -0.00021 0.00001 -0.00011 -0.00010 0.00124 0.00117 0.00108 0.00101 0.00117 0.00110 -0.00001 -0.00003 0.00007 0.00004 -0.00003 -0.00005 -0.00011 -0.00012 -0.00002 0.00001 0.00000 0.00004 0.00010 0.00003 0.00012 0.00005 0.00002 -0.00001 -0.00001 -0.00004 -0.00006 -0.00003 0.00001 0.00004 0.00005 -0.00009 0.00004 0.00004 -0.00007 -0.00001 -0.00003 -0.00011 0.00000 0.00003 -0.00003 -0.00001 -0.00005 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00017 -0.00015 -0.00002 0.00025 -0.00002 -0.00023 0.00008 -0.00011 0.00012 -0.00008 0.00002 -0.00000 -0.00006 0.00003 0.00004 -0.00002 -0.00007 0.00010 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00024 0.00038 -0.00010 0.00003 -0.00010 -0.00022 -0.00021 0.00001 -0.00011 -0.00010 0.00124 0.00117 0.00108 0.00101 0.00117 0.00110 -0.00001 -0.00003 0.00007 0.00004 -0.00003 -0.00005 -0.00011 -0.00012 -0.00002 0.00001 0.00000 0.00004 0.00010 0.00003 0.00012 0.00005 0.00002 -0.00001 -0.00001 -0.00004 -0.00006 -0.00003 0.00001 0.00004 2.06625 2.06438 2.50924 2.06560 3.35823 2.76281 2.76178 3.37239 2.63594 2.63366 2.63133 2.06262 2.63414 2.06220 2.63898 2.06279 2.63644 2.06282 2.06353 2.06924 2.10538 2.10855 2.18678 2.09962 1.99604 1.89051 1.87084 1.81128 2.09951 1.88729 1.88359 2.07776 2.07857 2.12684 2.07329 2.09563 2.11423 2.07303 2.09228 2.11781 2.09523 2.09066 2.09727 2.09530 2.09016 2.09771 2.10263 2.09000 2.09055 3.13354 0.03574 -0.00164 -3.09944 -0.01751 2.27227 -2.02038 -3.11987 -0.83009 1.16045 1.49447 -1.65415 -0.51069 2.62388 -2.80733 0.32723 -3.13755 0.01403 0.01127 -3.12033 3.13821 -0.01494 -0.01061 3.11942 -0.00433 -3.13905 3.12716 -0.00755 0.00301 3.13841 -3.12684 0.00856 -0.00298 -3.13931 3.13171 -0.00462 0.00365 3.13998 -3.13172 0.00460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000010 0.002549 0.000834 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.324703e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0096599990 PCM UFF Total charges None Matrix inversion DiethylEther 4.240000 1.829527 0.000000 1.093390 0.000000 1.092468 1.879014 0.000000 1.327808 2.106730 2.107751 0.000000 2.152749 3.113186 2.519120 1.093048 0.000000 2.702290 2.844595 3.723187 1.777132 2.440592 0.000000 2.916553 2.480863 4.005340 2.632204 3.592265 1.462021 0.000000 3.690459 3.967788 4.588769 2.613423 2.853414 1.461485 2.535616 0.000000 3.780613 3.995812 4.681783 2.802356 3.107778 1.784650 2.635631 2.631749 0.000000 4.142848 4.142385 5.001481 3.530348 4.001337 2.747404 2.995305 3.886319 1.394877 0.000000 4.803053 5.203589 5.594362 3.625234 3.530447 2.746970 3.855260 2.947539 1.393659 2.437215 0.000000 5.376433 5.441419 6.130267 4.733505 5.016136 4.040806 4.363580 5.012361 2.399074 1.392456 2.801363 0.000000 3.806359 3.555678 4.679276 3.535962 4.243355 2.875171 2.625433 4.215231 2.159395 1.091495 3.420189 2.168366 0.000000 5.898678 6.283790 6.621558 4.805661 4.652804 4.041628 4.990758 4.330637 2.399137 2.801207 1.393953 2.423331 3.892503 0.000000 4.991018 5.491380 5.743022 3.699468 3.423558 2.871323 4.157763 2.530761 2.156022 3.418797 1.091267 3.892371 4.308943 2.171715 0.000000 6.137176 6.380575 6.850724 5.260877 5.285871 4.548226 5.192904 5.188487 2.763578 2.415890 2.416057 1.396491 3.412792 1.395140 3.413870 0.000000 5.958405 5.908761 6.661032 5.506448 5.866627 4.901565 4.994292 5.982803 3.391464 2.154211 3.892919 1.091582 2.499055 3.411992 4.983901 2.161869 0.000000 6.780433 7.244536 7.450538 5.615977 5.306490 4.902163 5.947897 4.944838 3.391166 3.892771 2.155249 3.412393 4.984041 1.091590 2.503378 2.160941 4.312865 0.000000 7.149098 7.395834 7.811902 6.302392 6.274982 5.640201 6.251868 6.247541 3.855553 3.403414 3.404030 2.157749 4.314563 2.156899 4.316771 1.091975 2.486811 2.486459 0.000000 1.9435529 0.6865110 0.6211183 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. 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= 209 209 209 209 209 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -857.593429186048 -857.593429186 1 8.520726704663e+02 -3.419081754980e+03 1.007129574422e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40265218364 LenY= 40265174242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) 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. 5698 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=441943218. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.13D-14 1.67D-09 XBig12= 6.04D+01 2.57D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.13D-14 1.67D-09 XBig12= 8.81D+00 4.58D-01. 57 vectors produced by pass 2 Test12= 1.13D-14 1.67D-09 XBig12= 1.71D-01 5.32D-02. 57 vectors produced by pass 3 Test12= 1.13D-14 1.67D-09 XBig12= 2.14D-03 4.84D-03. 57 vectors produced by pass 4 Test12= 1.13D-14 1.67D-09 XBig12= 2.34D-05 6.49D-04. 57 vectors produced by pass 5 Test12= 1.13D-14 1.67D-09 XBig12= 1.61D-07 7.78D-05. 51 vectors produced by pass 6 Test12= 1.13D-14 1.67D-09 XBig12= 1.13D-09 4.40D-06. 12 vectors produced by pass 7 Test12= 1.13D-14 1.67D-09 XBig12= 6.27D-12 2.66D-07. 3 vectors produced by pass 8 Test12= 1.13D-14 1.67D-09 XBig12= 2.93D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 408 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.459 28.511 144.980 -10.797 -8.518 131.140 85.012 15.464 128.000 -9.447 -8.783 139.450 (Enter /home/kwy/g16/l716.exe) PT1703.800S Fri Aug 4 11:20:03 2023 -10.33624 -10.33018 -10.32975 -10.32469 -10.32259 -10.32240 -8.25407 -6.20782 -6.20690 -6.20625 -1.20761 -1.09493 -0.97858 -0.90946 -0.87513 -0.86199 -0.78456 -0.71785 -0.71612 -0.66457 -0.63496 -0.60426 -0.57317 -0.57159 -0.56032 -0.54518 -0.52912 -0.52697 -0.49498 -0.48347 -0.46783 -0.44851 -0.42288 -0.41523 -0.40075 -0.38719 -0.37773 -0.35447 -0.35326 0.00841 0.03976 0.05159 0.12984 0.14437 0.16336 0.17269 0.18049 0.18254 0.19525 0.19929 0.20937 0.23194 0.23801 0.24476 0.26288 0.33658 0.35349 0.36287 0.36493 0.39105 0.39957 0.45032 0.47447 0.47884 0.49498 0.50348 0.51592 0.52373 0.53766 0.55007 0.55462 0.55882 0.57945 0.59626 0.60770 0.62394 0.64675 0.65289 0.66030 0.67979 0.70249 0.71599 0.72480 0.73218 0.73880 0.74040 0.74935 0.75415 0.77859 0.78023 0.80221 0.80533 0.82523 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0.004972 -0.031705 0.046437 -0.029247 0.049984 -0.001470 0.048605 0.048616 0.049015 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 7 8 9 10 11 12 14 16 C C S O O C C C C C C 0.177557 -0.040883 0.814768 -0.500303 -0.507870 -0.142029 0.059991 0.054956 0.016900 0.019369 0.047545 0.00000 -1.34211579e+00 1.82552076e+00 4.59612561e-01 9.04591231e+01 2.85113233e+01 1.44980488e+02 -1.07970322e+01 -8.51818665e+00 1.31140435e+02 -14.6951 -0.4736 -0.0024 0.0017 0.0021 13.3870 40.3486 74.3781 126.0481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.3268 74.3662 126.0447 190.8711 247.3499 262.4887 314.1289 351.5687 415.6555 419.6818 488.9168 508.5845 566.0901 628.2024 660.2489 707.0359 718.3634 755.8542 788.7630 874.9661 968.2643 991.4580 1009.1721 1015.8714 1018.4966 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