Gaussian 16 GINC-KWY-DESKTOP KWY TitleCard Required ES64L-G16RevA.03 12-Jun-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 23 23 (5D, 7F) def2SVP RwB97XD def2SVP FOpt #p opt freq scrf=(solvent=diethylether) nosymm def2svp wb97xd 184.17079999999993 0 1 AuxInfo=1/0/N:20,16,18,14,15,1,3,4,13,2,11,12,10/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.1,12.1/rA:23CCCCHHHHHSO1O1C3C3C3C3HC3HC3HHH/rB:s1;s2;s1s2s3;s1;s1;s3;s3;s4;s2;s10;s10;s10;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/BCB/wB97XD/BCB_SO2Ph.log mem=300GB chk=BCB_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 20 21 22 23 12 12 12 12 1 1 1 1 1 32 16 16 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 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 -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 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 2 3 3 3 4 10 10 10 13 13 14 14 15 15 16 16 18 18 20 2 4 5 6 3 4 10 4 7 8 9 11 12 13 14 15 16 17 18 19 20 21 20 22 23 1.4944 1.4897 1.0942 1.0979 1.4944 1.4872 1.746 1.4897 1.0942 1.0979 1.0895 1.4655 1.4655 1.7766 1.3939 1.3939 1.3929 1.0916 1.3928 1.0916 1.3958 1.0922 1.3958 1.0922 1.0924 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 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 4 4 5 1 1 3 4 2 2 4 4 7 1 1 2 3 2 2 2 11 11 12 10 10 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 5 6 5 6 6 3 10 10 10 7 8 7 8 8 3 9 9 9 11 12 13 12 13 13 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 116.1146 117.6977 116.3038 119.7806 115.6571 99.7964 127.4904 127.5131 121.9503 116.117 117.6993 116.3061 119.7791 115.6543 100.2279 128.4481 126.5078 128.4446 107.2602 107.2614 105.1074 120.2204 108.0088 108.0124 119.0028 119.0007 121.9966 118.6916 119.7906 121.5133 118.6916 119.792 121.5119 120.0714 119.7768 120.1506 120.0713 119.777 120.1504 120.4733 119.7629 119.7627 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|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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 5 5 6 6 5 5 6 6 1 1 10 10 10 1 1 1 3 3 3 4 4 4 7 7 8 8 2 2 11 11 12 12 10 10 15 15 10 10 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 2 2 4 4 4 4 3 3 3 3 4 10 10 10 10 10 10 10 10 10 4 4 4 4 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 3 10 3 10 3 9 3 9 7 8 7 8 9 11 12 13 11 12 13 11 12 13 1 9 1 9 14 15 14 15 14 15 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 153.2055 -2.4743 -63.477 140.8432 -153.1618 8.6383 59.7655 -138.4344 -153.2058 63.476 2.4662 -140.8521 -0.0172 9.4693 139.8953 -105.3154 -139.7584 -9.3324 105.4569 -65.138 65.288 -179.9227 153.1651 -8.6359 -59.7666 138.4325 90.0595 -90.0095 -24.2036 155.7274 -155.6744 24.2566 -179.3633 1.3947 0.7078 -178.5341 179.3629 -1.3952 -0.7082 178.5337 -0.2105 -179.8061 179.0178 -0.5778 0.2113 179.8064 -179.017 0.5781 -0.2669 -179.8692 179.3272 -0.2751 0.2665 179.8688 -179.3271 0.2752 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|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 23 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 6 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00652 0.00683 0.01089 0.01603 0.02145 0.02157 0.02162 0.02166 0.02172 0.02177 0.02178 0.02207 0.02369 0.03068 0.03183 0.03238 0.04175 0.05862 0.07333 0.07697 0.08764 0.10370 0.10924 0.11044 0.12611 0.15556 0.15999 0.16000 0.16000 0.16020 0.16453 0.17480 0.18209 0.22000 0.22013 0.23238 0.23845 0.25000 0.26693 0.26904 0.27361 0.29146 0.30698 0.31497 0.33841 0.33911 0.34058 0.34337 0.34484 0.34541 0.34562 0.34634 0.34703 0.34802 0.36823 0.42403 0.43387 0.46409 0.46682 0.47063 0.47800 0.82580 0.89352 -2.68670090e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.83160 2.82177 2.06686 2.07359 2.83161 2.80871 3.30661 2.82178 2.06686 2.07359 2.05743 2.76277 2.76277 3.36754 2.63437 2.63438 2.63293 2.06216 2.63293 2.06216 2.63767 2.06289 2.63767 2.06289 2.06355 2.02827 2.05695 2.02861 2.09261 2.01686 1.74164 2.23116 2.23121 2.14765 2.02826 2.05696 2.02861 2.09261 2.01686 1.74993 2.24346 2.21393 2.24348 1.87464 1.87464 1.82727 2.09503 1.88733 1.88734 2.07801 2.07801 2.12715 2.07292 2.09408 2.11613 2.07292 2.09408 2.11612 2.09562 2.09015 2.09740 2.09562 2.09015 2.09740 2.10208 2.09054 2.09054 2.67381 -0.07076 -1.10452 2.43410 -2.67853 0.15799 1.04010 -2.40657 -2.67381 1.10452 0.07074 -2.43411 -0.00002 0.18143 2.45728 -1.82223 -2.45666 -0.18081 1.82287 -1.13760 1.13824 -3.14126 2.67851 -0.15800 -1.04011 2.40657 1.56844 -1.56837 -0.42632 2.72006 -2.71999 0.42639 -3.12626 0.02672 0.01040 -3.11980 3.12626 -0.02672 -0.01040 3.11980 -0.00323 -3.13849 3.12682 -0.00844 0.00322 3.13848 -3.12683 0.00844 -0.00368 -3.13941 3.13156 -0.00418 0.00368 3.13941 -3.13155 0.00418 0.00002 0.00003 -0.00001 -0.00000 0.00002 -0.00004 -0.00000 0.00003 -0.00001 -0.00000 -0.00002 0.00018 0.00018 -0.00003 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 0.00004 0.00000 0.00001 -0.00012 -0.00038 -0.00024 0.00004 0.00000 0.00001 -0.00001 0.00017 0.00017 -0.00014 0.00004 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00006 0.00001 0.00000 -0.00000 0.00003 0.00023 0.00022 0.00073 0.00002 0.00006 0.00000 0.00000 -0.00000 -0.00011 0.00015 0.00040 0.00015 -0.00007 -0.00007 0.00016 -0.00004 0.00003 0.00003 0.00000 0.00000 -0.00000 -0.00001 -0.00010 0.00010 -0.00001 -0.00010 0.00010 -0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00018 -0.00099 0.00030 -0.00087 -0.00012 0.00052 -0.00012 0.00051 -0.00018 -0.00030 0.00100 0.00088 0.00001 0.00075 0.00060 0.00067 -0.00071 -0.00086 -0.00078 0.00002 -0.00013 -0.00006 0.00012 -0.00052 0.00013 -0.00051 -0.00000 -0.00004 -0.00001 -0.00005 0.00000 -0.00004 -0.00007 -0.00003 -0.00003 0.00001 0.00007 0.00003 0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00008 0.00008 -0.00002 -0.00001 0.00008 -0.00010 0.00011 0.00008 -0.00002 -0.00001 -0.00002 0.00008 0.00008 -0.00008 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00005 -0.00001 -0.00005 0.00001 -0.00003 0.00001 0.00002 -0.00010 0.00005 0.00005 -0.00001 -0.00005 0.00001 -0.00003 0.00006 0.00012 0.00006 0.00018 0.00018 0.00019 -0.00011 -0.00020 -0.00020 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00005 0.00005 0.00022 0.00022 -0.00014 0.00013 -0.00005 0.00022 -0.00005 -0.00022 -0.00005 -0.00022 -0.00000 -0.00009 0.00002 -0.00004 -0.00008 0.00003 -0.00002 -0.00008 0.00003 -0.00003 0.00015 -0.00013 0.00005 -0.00022 -0.00002 0.00000 -0.00024 -0.00021 0.00019 0.00022 0.00005 -0.00001 0.00002 -0.00004 -0.00005 0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00005 0.00003 0.00001 0.00003 -0.00005 -0.00003 0.00000 0.00003 0.00003 0.00005 -0.00000 -0.00003 -0.00003 -0.00005 -0.00004 0.00012 -0.00002 0.00000 -0.00004 -0.00047 -0.00013 0.00012 -0.00002 0.00000 -0.00003 0.00025 0.00026 -0.00022 0.00008 0.00008 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00012 -0.00000 -0.00005 0.00001 -0.00001 0.00024 0.00024 0.00063 0.00007 0.00011 -0.00000 -0.00005 0.00000 -0.00014 0.00021 0.00052 0.00021 0.00011 0.00011 0.00035 -0.00015 -0.00017 -0.00017 0.00001 0.00001 -0.00002 0.00000 -0.00014 0.00014 0.00000 -0.00014 0.00014 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 0.00004 -0.00002 -0.00002 0.00023 -0.00094 0.00052 -0.00065 -0.00026 0.00066 -0.00018 0.00074 -0.00023 -0.00052 0.00094 0.00065 0.00000 0.00065 0.00062 0.00063 -0.00078 -0.00082 -0.00081 -0.00007 -0.00011 -0.00009 0.00027 -0.00065 0.00018 -0.00074 -0.00002 -0.00004 -0.00024 -0.00026 0.00020 0.00018 -0.00002 -0.00004 -0.00000 -0.00003 0.00002 0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 2.83157 2.82190 2.06684 2.07359 2.83157 2.80824 3.30648 2.82190 2.06684 2.07359 2.05740 2.76303 2.76302 3.36732 2.63445 2.63445 2.63289 2.06215 2.63289 2.06215 2.63767 2.06288 2.63767 2.06288 2.06354 2.02833 2.05707 2.02861 2.09256 2.01687 1.74164 2.23141 2.23145 2.14828 2.02832 2.05707 2.02861 2.09256 2.01686 1.74980 2.24368 2.21446 2.24368 1.87475 1.87475 1.82762 2.09487 1.88716 1.88717 2.07802 2.07802 2.12713 2.07292 2.09394 2.11626 2.07292 2.09394 2.11626 2.09561 2.09020 2.09736 2.09561 2.09020 2.09736 2.10212 2.09052 2.09052 2.67404 -0.07170 -1.10400 2.43344 -2.67878 0.15864 1.03992 -2.40583 -2.67405 1.10400 0.07168 -2.43346 -0.00002 0.18208 2.45789 -1.82160 -2.45744 -0.18164 1.82206 -1.13767 1.13814 -3.14135 2.67877 -0.15865 -1.03993 2.40583 1.56841 -1.56841 -0.42656 2.71980 -2.71979 0.42657 -3.12628 0.02668 0.01040 -3.11982 3.12628 -0.02668 -0.01040 3.11983 -0.00323 -3.13851 3.12684 -0.00844 0.00323 3.13850 -3.12684 0.00843 -0.00366 -3.13939 3.13159 -0.00415 0.00366 3.13939 -3.13159 0.00415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000027 0.001480 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.334914e-07 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 R22 R23 R24 R25 1 1 1 1 2 2 2 3 3 3 4 10 10 10 13 13 14 14 15 15 16 16 18 18 20 2 4 5 6 3 4 10 4 7 8 9 11 12 13 14 15 16 17 18 19 20 21 20 22 23 1.4984 1.4932 1.0937 1.0973 1.4984 1.4863 1.7498 1.4932 1.0937 1.0973 1.0887 1.462 1.462 1.782 1.3941 1.3941 1.3933 1.0912 1.3933 1.0912 1.3958 1.0916 1.3958 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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 4 4 5 1 1 3 4 2 2 4 4 7 1 1 2 3 2 2 2 11 11 12 10 10 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 5 6 5 6 6 3 10 10 10 7 8 7 8 8 3 9 9 9 11 12 13 12 13 13 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 116.2112 117.8545 116.2307 119.898 115.5576 99.7888 127.8363 127.8388 123.0515 116.2105 117.855 116.231 119.8979 115.5575 100.2639 128.541 126.8491 128.5418 107.4088 107.409 104.6947 120.0362 108.1359 108.1368 119.0613 119.0612 121.8769 118.7696 119.982 121.2451 118.7695 119.9822 121.245 120.0702 119.7566 120.1722 120.0703 119.7566 120.1721 120.4405 119.7793 119.7793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 5 5 6 6 5 5 6 6 1 1 10 10 10 1 1 1 3 3 3 4 4 4 7 7 8 8 2 2 11 11 12 12 10 10 15 15 10 10 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 2 2 2 2 4 4 4 4 3 3 3 3 4 10 10 10 10 10 10 10 10 10 4 4 4 4 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 3 10 3 10 3 9 3 9 7 8 7 8 9 11 12 13 11 12 13 11 12 13 1 9 1 9 14 15 14 15 14 15 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 153.1977 -4.0544 -63.2845 139.4634 -153.4682 9.0521 59.5932 -137.8865 -153.1983 63.2842 4.053 -139.4645 -0.001 10.3952 140.7915 -104.4061 -140.7562 -10.3598 104.4425 -65.1799 65.2165 -179.9812 153.4673 -9.0528 -59.5938 137.8861 89.8647 -89.861 -24.4262 155.8481 -155.8437 24.4305 -179.1216 1.5311 0.596 -178.7512 179.1217 -1.531 -0.5959 178.7513 -0.1849 -179.8222 179.1538 -0.4835 0.1847 179.8219 -179.154 0.4833 -0.2108 -179.875 179.425 -0.2393 0.2109 179.8751 -179.4249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0134157889 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 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:20,16,18,14,15,1,3,4,13,2,11,12,10/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.1,12.1/rA:23CCCCHHHHHSO1O1C3C3C3C3HC3HC3HHH/rB:s1;s2;s1s2s3;s1;s1;s3;s3;s4;s2;s10;s10;s10;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.494409 0.000000 2.286123 1.494373 0.000000 1.489659 1.487211 1.489696 0.000000 1.094155 2.206782 3.269668 2.204720 0.000000 1.097937 2.228004 2.634026 2.247052 1.855515 0.000000 3.269687 2.206777 1.094155 2.204780 4.152713 3.722385 0.000000 2.634028 2.227992 1.097940 2.247072 3.722383 2.507577 1.855490 0.000000 2.329028 2.307959 2.329029 1.089478 2.658599 3.195322 2.658618 3.195313 0.000000 2.908216 1.745968 2.908465 2.829909 3.065675 3.789674 3.066166 3.789902 3.118711 0.000000 3.105005 2.591215 3.930530 3.297545 2.726807 4.094704 4.240999 4.810131 3.324461 1.465473 0.000000 3.931062 2.591226 3.105290 3.298837 4.241698 4.810293 2.727246 4.094604 3.326554 1.465462 2.541079 0.000000 3.891976 2.796696 3.893414 4.223635 4.082425 4.451200 4.084971 4.452606 4.760553 1.776579 2.629387 2.629438 0.000000 4.248992 3.575650 4.862402 4.972305 4.185089 4.688557 5.260022 5.302195 5.542991 2.738730 2.961602 3.868750 1.393923 0.000000 4.860599 3.575125 4.250421 4.972658 5.257383 5.299924 4.188327 4.689521 5.543911 2.738706 3.868866 2.961857 1.393929 2.438270 0.000000 5.433856 4.770745 5.923605 6.217059 5.428619 5.697214 6.290812 6.209649 6.863326 4.031578 4.338289 4.997894 2.397350 1.392850 2.801542 0.000000 3.950759 3.611995 5.046024 4.836654 3.621668 4.446930 5.569232 5.530265 5.326590 2.862757 2.560080 4.182582 2.155553 1.091553 3.418867 2.172764 0.000000 5.921482 4.770347 5.435663 6.217334 6.287503 6.207032 5.432378 5.698738 6.864060 4.031558 4.997968 4.338476 2.397351 2.801543 1.392846 2.423282 3.892754 0.000000 5.044416 3.611101 3.951664 4.837320 5.567251 5.527902 3.624610 4.446931 5.328306 2.862738 4.182833 2.560557 2.155575 3.418878 1.091555 3.892756 4.305184 2.172747 0.000000 6.161674 5.262768 6.163798 6.749537 6.356733 6.376595 6.360516 6.378877 7.432132 4.538040 5.184518 5.184569 2.761496 2.415879 2.415878 1.395764 3.415135 1.395768 3.415128 0.000000 6.013964 5.564654 6.786293 6.958176 5.875402 6.206250 7.244221 7.025781 7.603923 4.893596 4.960314 5.963687 3.390480 2.154957 3.893682 1.092175 2.505879 3.412497 4.984859 2.161563 0.000000 6.784068 5.564050 6.015667 6.958616 7.240958 7.022819 5.879311 6.207441 7.605106 4.893570 5.963826 4.960577 3.390483 3.893683 2.154956 3.412495 4.984858 1.092175 2.505856 2.161565 4.313275 0.000000 7.155799 6.306414 7.158040 7.793137 7.349288 7.288435 7.353294 7.290881 8.504945 5.630480 6.243986 6.244035 3.853940 3.403957 3.403955 2.157646 4.318467 2.157648 4.318454 1.092444 2.486644 2.486642 0.000000 1.4604204 0.4931592 0.4823786 -10.33847 -10.33653 -10.33651 -10.32849 -10.32847 -10.32350 -10.32146 -10.32144 -8.25556 -6.20936 -6.20859 -6.20784 -1.20667 -1.09295 -1.05611 -0.97756 -0.88168 -0.86092 -0.80719 -0.80460 -0.72294 -0.71686 -0.68678 -0.66006 -0.64037 -0.61367 -0.57064 -0.57017 -0.54922 -0.54481 -0.53945 -0.52864 -0.52785 -0.48427 -0.47431 -0.47369 -0.46594 -0.44784 -0.44022 -0.41653 -0.40579 -0.38607 -0.37729 -0.37182 -0.35293 -0.34304 0.02009 0.04108 0.11619 0.12813 0.14711 0.14713 0.15475 0.17667 0.17735 0.18350 0.20122 0.20430 0.22232 0.22239 0.23432 0.23899 0.24514 0.24569 0.26532 0.28918 0.30785 0.33280 0.34293 0.35428 0.36953 0.39835 0.40970 0.46969 0.47056 0.48044 0.49045 0.49787 0.51882 0.52367 0.53899 0.54036 0.54845 0.55757 0.56220 0.57938 0.59640 0.60756 0.61115 0.62122 0.63838 0.66214 0.66712 0.67003 0.67515 0.69451 0.70808 0.71937 0.72281 0.72611 0.73882 0.74311 0.75160 0.76291 0.76675 0.76886 0.77297 0.77730 0.79071 0.80087 0.80616 0.81372 0.82222 0.83987 0.86057 0.87719 0.90215 0.90927 0.93286 0.93313 0.97208 1.00796 1.02272 1.06606 1.08847 1.09118 1.12375 1.16425 1.16568 1.20868 1.21213 1.23387 1.25199 1.29141 1.29457 1.30775 1.31243 1.32061 1.35211 1.36180 1.36683 1.37441 1.39379 1.40170 1.50662 1.51676 1.54133 1.56561 1.61128 1.62704 1.64647 1.67727 1.67878 1.71546 1.76307 1.76419 1.77360 1.77714 1.80170 1.80234 1.82196 1.82209 1.82408 1.83281 1.83694 1.86700 1.88614 1.90386 1.90693 1.90792 1.96552 1.98232 2.00322 2.01558 2.02107 2.04705 2.04871 2.05998 2.11845 2.13697 2.14956 2.18200 2.21102 2.21766 2.23780 2.27144 2.28596 2.30434 2.33617 2.35362 2.36531 2.37134 2.38204 2.38815 2.42001 2.43530 2.44436 2.53759 2.58252 2.60405 2.64099 2.66144 2.68207 2.68728 2.70991 2.71404 2.75120 2.75234 2.77040 2.77830 2.80101 2.80312 2.84128 2.85244 2.89861 2.91643 2.91705 2.93115 2.95135 2.95729 2.98240 3.01774 3.03317 3.05687 3.09861 3.19680 3.27835 3.28420 3.39905 3.52532 3.68521 -1.8084 -0.0025 -4.6168 4.9583 -67.6764 -79.3284 -89.5905 0.0022 -1.9587 -0.0078 11.1887 -0.4633 -10.7254 0.0022 -1.9587 -0.0078 -21.3664 -0.0133 -2.0538 -10.6806 0.0048 -10.4299 4.7700 0.0045 -9.9784 0.0075 -2189.5993 -533.1553 -485.1073 0.0937 109.4986 0.0181 -0.0531 -18.3976 0.0139 -449.7117 -490.1742 -194.4843 -0.0724 -3.6881 -0.0049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:20,16,18,14,15,1,3,4,13,2,11,12,10/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.1,12.1/rA:23CCCCHHHHHSO1O1C3C3C3C3HC3HC3HHH/rB:s1;s2;s1s2s3;s1;s1;s3;s3;s4;s2;s10;s10;s10;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498420 0.000000 2.292160 1.498421 0.000000 1.493219 1.486306 1.493221 0.000000 1.093734 2.211162 3.275771 2.206728 0.000000 1.097296 2.232882 2.639638 2.251045 1.853603 0.000000 3.275769 2.211155 1.093734 2.206734 4.159576 3.727612 0.000000 2.639643 2.232889 1.097296 2.251047 3.727618 2.514503 1.853603 0.000000 2.332592 2.309846 2.332601 1.088747 2.662076 3.197251 2.662095 3.197258 0.000000 2.919518 1.749780 2.919550 2.847393 3.082092 3.795058 3.082134 3.795090 3.150329 0.000000 3.122223 2.594206 3.943739 3.320529 2.752697 4.105984 4.255728 4.819442 3.364239 1.461996 0.000000 3.943885 2.594208 3.122222 3.320835 4.255978 4.819473 2.752675 4.105877 3.364775 1.461994 2.532711 0.000000 3.889365 2.796302 3.889713 4.230004 4.092158 4.435175 4.092743 4.435518 4.785022 1.782026 2.633433 2.633446 0.000000 4.240137 3.573161 4.854749 4.974727 4.191541 4.662465 5.264288 5.279273 5.564627 2.744522 2.970714 3.872679 1.394051 0.000000 4.854387 3.573123 4.240586 4.974892 5.263733 5.278801 4.192397 4.662811 5.564923 2.744522 3.872682 2.970749 1.394052 2.437076 0.000000 5.418224 4.766234 5.909024 6.213730 5.429863 5.660063 6.290618 6.175362 6.880554 4.038377 4.348389 5.004522 2.398800 1.393284 2.801094 0.000000 3.947381 3.613746 5.045830 4.845361 3.632805 4.427365 5.578869 5.517106 5.353712 2.871256 2.574879 4.188341 2.157459 1.091249 3.419197 2.170103 0.000000 5.908559 4.766206 5.418759 6.213862 6.289870 6.174782 5.430850 5.660543 6.880793 4.038376 5.004518 4.348419 2.398800 2.801093 1.393284 2.422939 3.892110 0.000000 5.045573 3.613681 3.947777 4.845663 5.578521 5.516675 3.633665 4.427554 5.354259 2.871257 4.188360 2.574936 2.157462 3.419198 1.091249 3.892111 4.308479 2.170102 0.000000 6.145214 5.258053 6.145754 6.744358 6.357278 6.337877 6.358209 6.338460 7.447990 4.545591 5.193726 5.193744 2.763643 2.416270 2.416271 1.395797 3.413488 1.395797 3.413489 0.000000 5.994798 5.558466 6.769750 6.952116 5.873323 6.164273 7.242000 6.989265 7.618391 4.899117 4.970435 5.968947 3.390988 2.154685 3.892706 1.091637 2.501168 3.411919 4.983695 2.161376 0.000000 6.769298 5.558425 5.995357 6.952327 7.241292 6.988645 5.874399 6.164730 7.618776 4.899116 5.968950 4.970473 3.390988 3.892705 2.154685 3.411919 4.983694 1.091637 2.501166 2.161376 4.312746 0.000000 7.135877 6.300284 7.136449 7.784709 7.347079 7.244432 7.348074 7.245060 8.517984 5.637565 6.253217 6.253235 3.855624 3.404060 3.404061 2.157470 4.315894 2.157471 4.315894 1.091981 2.486805 2.486805 0.000000 1.4447696 0.4924971 0.4836212 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= 248 248 248 248 248 MxSgAt= 23 MxSgA2= 23. 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= 248 248 248 248 248 MxSgAt= 23 MxSgA2= 23. 1 -7.11486899e-01 -1.00183513e-03 -1.81637038e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 1 1 1 1 1 16 8 8 6 6 6 6 1 6 1 6 1 1 1 0.000131368 -0.003471592 -0.001842106 -0.000915212 -0.000023139 0.000932904 0.000143327 0.003478139 -0.001843814 0.001895618 0.000010357 0.001636090 0.000249665 0.000107589 -0.000389157 -0.000007672 -0.000279654 0.000410145 0.000248479 -0.000109866 -0.000385702 -0.000008889 0.000278725 0.000411251 -0.000290755 -0.000001858 -0.000455437 0.001629627 0.000006561 0.004624144 -0.000413001 0.003485745 -0.001137317 -0.000410324 -0.003483919 -0.001133034 -0.001272913 0.000003192 -0.000198159 0.000255247 0.000087346 0.000055321 0.000254129 -0.000086117 0.000056116 -0.000439124 -0.000647038 -0.000186520 -0.000455402 0.000025251 -0.000228474 -0.000440215 0.000645895 -0.000187742 -0.000454489 -0.000026250 -0.000228232 -0.000368110 0.000000562 -0.000104415 0.000179376 0.000324507 0.000039833 0.000179533 -0.000324396 0.000040342 0.000309736 -0.000000039 0.000113962 0.004624144 0.001177021 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -934.888822352130 -934.888830388262 -0.000008036132 -934.888830705742 -0.000000317480 -934.888830981457 -0.000000275715 -934.888830989949 -0.000000008492 -934.888830992513 -0.000000002564 -934.888830992593 -0.000000000081 -934.888830992596 -0.000000000003 -934.888830993 8 9.284245625259e+02 -4.012842709380e+03 1.239462583871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40265179320 LenY= 40265116878 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) PT3795.100S 2023-06-12T23:08:15.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C H H H H H S O O C C C C H C H C H H H 0.016895 -0.258612 0.016885 -0.056674 0.077712 0.065216 0.077722 0.065201 0.093249 0.830255 -0.505397 -0.505394 -0.104695 0.006045 0.006039 -0.030426 0.047407 -0.030436 0.047403 -0.002454 0.047877 0.047878 0.048305 -0.00000 -10.33868 -10.33672 -10.33670 -10.32840 -10.32838 -10.32331 -10.32133 -10.32131 -8.25563 -6.20943 -6.20865 -6.20790 -1.20826 -1.09433 -1.05393 -0.97723 -0.88108 -0.86070 -0.80643 -0.80391 -0.72219 -0.71655 -0.68653 -0.66003 -0.64020 -0.61341 -0.57057 -0.57036 -0.54914 -0.54494 -0.53974 -0.52892 -0.52769 -0.48400 -0.47418 -0.47361 -0.46608 -0.44781 -0.43943 -0.41688 -0.40628 -0.38634 -0.37677 -0.37192 -0.35274 -0.34338 0.02039 0.04114 0.11675 0.12777 0.14708 0.14723 0.15483 0.17647 0.17722 0.18310 0.20079 0.20428 0.22215 0.22236 0.23458 0.23876 0.24459 0.24488 0.26447 0.28955 0.30663 0.33258 0.34295 0.35453 0.36949 0.39821 0.41039 0.46978 0.47126 0.48127 0.48972 0.49831 0.51901 0.52353 0.53881 0.54004 0.54784 0.55760 0.56188 0.57962 0.59809 0.60774 0.61157 0.62028 0.63839 0.66071 0.66697 0.66953 0.67519 0.69444 0.70846 0.71931 0.72329 0.72609 0.73824 0.74217 0.75131 0.76238 0.76720 0.76874 0.77254 0.77728 0.79053 0.80019 0.80575 0.81349 0.82264 0.83891 0.85996 0.87714 0.90215 0.90814 0.93153 0.93188 0.96846 1.00922 1.02277 1.06772 1.08946 1.09369 1.12067 1.16250 1.16264 1.20633 1.21204 1.23342 1.25298 1.29257 1.29670 1.30836 1.31231 1.32148 1.35285 1.35870 1.36700 1.37253 1.39360 1.40102 1.50458 1.51717 1.54073 1.56405 1.61142 1.62775 1.64519 1.67624 1.67812 1.71704 1.76294 1.76338 1.77385 1.77694 1.79919 1.80210 1.82171 1.82236 1.82470 1.83198 1.83654 1.86733 1.88378 1.90525 1.90629 1.90722 1.96420 1.98158 2.00361 2.01505 2.02147 2.04727 2.04879 2.06038 2.11848 2.13614 2.15019 2.18197 2.21128 2.21855 2.23787 2.27130 2.28562 2.30407 2.33740 2.34843 2.36522 2.37076 2.38122 2.38930 2.41957 2.43428 2.44154 2.53542 2.58076 2.60364 2.63854 2.66127 2.68125 2.68672 2.70962 2.71324 2.74947 2.75096 2.76868 2.77952 2.80200 2.80375 2.84124 2.85135 2.89842 2.91534 2.91862 2.93315 2.95252 2.95598 2.98220 3.01760 3.03165 3.06059 3.09964 3.19619 3.27588 3.28402 3.40226 3.53036 3.68465 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C H H H H H S O O C C C C H C H C H H H 0.018167 -0.262581 0.018165 -0.057330 0.077492 0.065541 0.077494 0.065538 0.092837 0.830601 -0.502707 -0.502705 -0.103677 0.004781 0.004779 -0.030474 0.047003 -0.030475 0.047003 -0.002504 0.047539 0.047539 0.047975 -0.00000 -6.99311797e-01 -6.99047344e-04 -1.83134879e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7775 -0.0018 -4.6548 4.9827 -67.7044 -79.2612 -89.7375 -0.0016 -1.8891 -0.0036 11.1966 -0.3602 -10.8365 -0.0016 -1.8891 -0.0036 -20.2877 0.0086 -4.0069 -10.6163 0.0031 -11.0038 4.0730 0.0120 -10.6098 0.0047 -2182.2894 -532.5934 -494.9720 0.1509 108.7752 0.1009 -0.0308 -20.8113 0.0225 -448.4908 -491.2522 -196.1639 -0.0425 -4.4706 0.0329 0 -934.888831 8.995E-9 5.403E-5 8.3244016,-0.2677665,-8.0566352,-0.0012205,-1.4044758,-0.00267 C01 [X(C10H10O2S1)] -0.6993118 -0.000699 -1.8313488 -0.000027166 -0.000056341 -0.000020187 0.000098711 -0.000000587 0.000031859 -0.000028475 0.000056166 -0.000019813 -0.000053335 -0.000000266 0.000075564 0.000005467 0.000003858 -0.000012305 0.000007633 -0.000001188 0.000004345 0.000005692 -0.000003635 -0.000012774 0.000007533 0.000001025 0.000004261 0.000008763 0.000000371 -0.000024224 -0.000078359 -0.000000224 -0.000277334 0.000017279 -0.000147059 0.000106549 0.000017918 0.000147120 0.000106889 0.000080298 0.000000713 0.000072957 -0.000050091 -0.000042890 -0.000018317 -0.000049917 0.000042841 -0.000018167 0.000008039 -0.000011919 0.000002448 0.000008901 0.000015589 0.000001173 0.000007842 0.000011828 0.000002328 0.000008906 -0.000015581 0.000001098 -0.000000862 0.000000129 -0.000002573 -0.000000732 0.000010554 -0.000002654 -0.000000687 -0.000010518 -0.000002740 0.000006642 0.000000011 0.000001618 184.17079999999993 AuxInfo=1/0/N:20,16,18,14,15,1,3,4,13,2,11,12,10/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.1,12.1/rA:23CCCCHHHHHSO1O1C3C3C3C3HC3HC3HHH/rB:s1;s2;s1s2s3;s1;s1;s3;s3;s4;s2;s10;s10;s10;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;/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 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:20,16,18,14,15,1,3,4,13,2,11,12,10/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.1,12.1/rA:23CCCCHHHHHSO1O1C3C3C3C3HC3HC3HHH/rB:s1;s2;s1s2s3;s1;s1;s3;s3;s4;s2;s10;s10;s10;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;/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 20 21 22 23 12 12 12 12 1 1 1 1 1 32 16 16 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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: "BCB_SO2Ph.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 2 3 3 3 4 10 10 10 13 13 14 14 15 15 16 16 18 18 20 2 4 5 6 3 4 10 4 7 8 9 11 12 13 14 15 16 17 18 19 20 21 20 22 23 1.4984 1.4932 1.0937 1.0973 1.4984 1.4863 1.7498 1.4932 1.0937 1.0973 1.0887 1.462 1.462 1.782 1.3941 1.3941 1.3933 1.0912 1.3933 1.0912 1.3958 1.0916 1.3958 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|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 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 4 4 5 1 1 3 4 2 2 4 4 7 1 1 2 3 2 2 2 11 11 12 10 10 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 5 6 5 6 6 3 10 10 10 7 8 7 8 8 3 9 9 9 11 12 13 12 13 13 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 116.2112 117.8545 116.2307 119.898 115.5576 99.7888 127.8363 127.8388 123.0515 116.2105 117.855 116.231 119.8979 115.5575 100.2639 128.541 126.8491 128.5418 107.4088 107.409 104.6947 120.0362 108.1359 108.1368 119.0613 119.0612 121.8769 118.7696 119.982 121.2451 118.7695 119.9822 121.245 120.0702 119.7566 120.1722 120.0703 119.7566 120.1721 120.4405 119.7793 119.7793 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|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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 5 5 6 6 5 5 6 6 1 1 10 10 10 1 1 1 3 3 3 4 4 4 7 7 8 8 2 2 11 11 12 12 10 10 15 15 10 10 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 2 2 4 4 4 4 3 3 3 3 4 10 10 10 10 10 10 10 10 10 4 4 4 4 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 3 10 3 10 3 9 3 9 7 8 7 8 9 11 12 13 11 12 13 11 12 13 1 9 1 9 14 15 14 15 14 15 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 153.1977 -4.0544 -63.2845 139.4634 -153.4682 9.0521 59.5932 -137.8865 -153.1983 63.2842 4.053 -139.4645 -0.001 10.3952 140.7915 -104.4061 -140.7562 -10.3598 104.4425 -65.1799 65.2165 -179.9812 153.4673 -9.0528 -59.5938 137.8861 89.8647 -89.861 -24.4262 155.8481 -155.8437 24.4305 -179.1216 1.5311 0.596 -178.7512 179.1217 -1.531 -0.5959 178.7513 -0.1849 -179.8222 179.1538 -0.4835 0.1847 179.8219 -179.154 0.4833 -0.2108 -179.875 179.425 -0.2393 0.2109 179.8751 -179.4249 0.2394 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|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. 0.00129 0.00175 0.00648 0.01349 0.01407 0.01810 0.01850 0.02083 0.02459 0.02657 0.02869 0.03023 0.03053 0.03061 0.03065 0.03519 0.03761 0.03966 0.04025 0.05050 0.06095 0.06110 0.09070 0.10187 0.10456 0.10933 0.11350 0.11566 0.12267 0.12437 0.15292 0.17026 0.17152 0.17535 0.18886 0.19368 0.19482 0.20547 0.21225 0.21716 0.22855 0.25741 0.26741 0.28617 0.29169 0.30148 0.34953 0.35103 0.36284 0.36419 0.36536 0.36589 0.36749 0.36927 0.37031 0.37383 0.43304 0.43471 0.49304 0.49410 0.52967 0.64356 0.64697 Angle between quadratic step and forces= 70.54 degrees. 1 2 0.00034146 0.00000013 0.00000010 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.83160 2.82177 2.06686 2.07359 2.83161 2.80871 3.30661 2.82178 2.06686 2.07359 2.05743 2.76277 2.76277 3.36754 2.63437 2.63438 2.63293 2.06216 2.63293 2.06216 2.63767 2.06289 2.63767 2.06289 2.06355 2.02827 2.05695 2.02861 2.09261 2.01686 1.74164 2.23116 2.23121 2.14765 2.02826 2.05696 2.02861 2.09261 2.01686 1.74993 2.24346 2.21393 2.24348 1.87464 1.87464 1.82727 2.09503 1.88733 1.88734 2.07801 2.07801 2.12715 2.07292 2.09408 2.11613 2.07292 2.09408 2.11612 2.09562 2.09015 2.09740 2.09562 2.09015 2.09740 2.10208 2.09054 2.09054 2.67381 -0.07076 -1.10452 2.43410 -2.67853 0.15799 1.04010 -2.40657 -2.67381 1.10452 0.07074 -2.43411 -0.00002 0.18143 2.45728 -1.82223 -2.45666 -0.18081 1.82287 -1.13760 1.13824 -3.14126 2.67851 -0.15800 -1.04011 2.40657 1.56844 -1.56837 -0.42632 2.72006 -2.71999 0.42639 -3.12626 0.02672 0.01040 -3.11980 3.12626 -0.02672 -0.01040 3.11980 -0.00323 -3.13849 3.12682 -0.00844 0.00322 3.13848 -3.12683 0.00844 -0.00368 -3.13941 3.13156 -0.00418 0.00368 3.13941 -3.13155 0.00418 0.00002 0.00003 -0.00001 -0.00000 0.00002 -0.00004 -0.00000 0.00003 -0.00001 -0.00000 -0.00002 0.00018 0.00018 -0.00003 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00018 -0.00004 -0.00001 0.00003 -0.00049 -0.00010 0.00017 -0.00004 -0.00001 -0.00005 0.00030 0.00030 -0.00022 0.00010 0.00010 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 -0.00000 -0.00002 -0.00002 0.00009 0.00006 0.00000 -0.00004 0.00002 0.00002 0.00020 0.00017 0.00043 0.00010 0.00005 0.00000 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2.02861 2.09257 2.01688 1.74166 2.23136 2.23137 2.14809 2.02836 2.05701 2.02862 2.09257 2.01688 1.74983 2.24370 2.21464 2.24370 1.87464 1.87465 1.82774 2.09486 1.88722 1.88723 2.07804 2.07804 2.12709 2.07294 2.09391 2.11627 2.07294 2.09391 2.11627 2.09560 2.09021 2.09735 2.09561 2.09021 2.09735 2.10213 2.09052 2.09052 2.67402 -0.07148 -1.10402 2.43365 -2.67882 0.15886 1.03983 -2.40568 -2.67403 1.10402 0.07148 -2.43366 -0.00001 0.18184 2.45749 -1.82193 -2.45742 -0.18177 1.82200 -1.13779 1.13786 -3.14155 2.67882 -0.15886 -1.03983 2.40568 1.56834 -1.56848 -0.42660 2.71976 -2.71990 0.42646 -3.12636 0.02663 0.01032 -3.11987 3.12637 -0.02663 -0.01031 3.11988 -0.00320 -3.13848 3.12684 -0.00844 0.00319 3.13848 -3.12684 0.00844 -0.00365 -3.13939 3.13160 -0.00413 0.00366 3.13939 -3.13160 0.00413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000027 0.001428 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.611237e-07 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 R22 R23 R24 R25 1 1 1 1 2 2 2 3 3 3 4 10 10 10 13 13 14 14 15 15 16 16 18 18 20 2 4 5 6 3 4 10 4 7 8 9 11 12 13 14 15 16 17 18 19 20 21 20 22 23 1.4984 1.4932 1.0937 1.0973 1.4984 1.4863 1.7498 1.4932 1.0937 1.0973 1.0887 1.462 1.462 1.782 1.3941 1.3941 1.3933 1.0912 1.3933 1.0912 1.3958 1.0916 1.3958 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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 4 4 5 1 1 3 4 2 2 4 4 7 1 1 2 3 2 2 2 11 11 12 10 10 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 5 6 5 6 6 3 10 10 10 7 8 7 8 8 3 9 9 9 11 12 13 12 13 13 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 116.2112 117.8545 116.2307 119.898 115.5576 99.7888 127.8363 127.8388 123.0515 116.2105 117.855 116.231 119.8979 115.5575 100.2639 128.541 126.8491 128.5418 107.4088 107.409 104.6947 120.0362 108.1359 108.1368 119.0613 119.0612 121.8769 118.7696 119.982 121.2451 118.7695 119.9822 121.245 120.0702 119.7566 120.1722 120.0703 119.7566 120.1721 120.4405 119.7793 119.7793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 5 5 6 6 5 5 6 6 1 1 10 10 10 1 1 1 3 3 3 4 4 4 7 7 8 8 2 2 11 11 12 12 10 10 15 15 10 10 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 2 2 2 2 4 4 4 4 3 3 3 3 4 10 10 10 10 10 10 10 10 10 4 4 4 4 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 3 10 3 10 3 9 3 9 7 8 7 8 9 11 12 13 11 12 13 11 12 13 1 9 1 9 14 15 14 15 14 15 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 153.1977 -4.0544 -63.2845 139.4634 -153.4682 9.0521 59.5932 -137.8865 -153.1983 63.2842 4.053 -139.4645 -0.001 10.3952 140.7915 -104.4061 -140.7562 -10.3598 104.4425 -65.1799 65.2165 -179.9812 153.4673 -9.0528 -59.5938 137.8861 89.8647 -89.861 -24.4262 155.8481 -155.8437 24.4305 -179.1216 1.5311 0.596 -178.7512 179.1217 -1.531 -0.5959 178.7513 -0.1849 -179.8222 179.1538 -0.4835 0.1847 179.8219 -179.154 0.4833 -0.2108 -179.875 179.425 -0.2393 0.2109 179.8751 -179.4249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 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 -0.0134270006 PCM UFF Total charges None Matrix inversion DiethylEther 4.240000 1.829527 0.000000 1.498420 0.000000 2.292160 1.498421 0.000000 1.493219 1.486306 1.493221 0.000000 1.093734 2.211162 3.275771 2.206728 0.000000 1.097296 2.232882 2.639638 2.251045 1.853603 0.000000 3.275769 2.211155 1.093734 2.206734 4.159576 3.727612 0.000000 2.639643 2.232889 1.097296 2.251047 3.727618 2.514503 1.853603 0.000000 2.332592 2.309846 2.332601 1.088747 2.662076 3.197251 2.662095 3.197258 0.000000 2.919518 1.749780 2.919550 2.847393 3.082092 3.795058 3.082134 3.795090 3.150329 0.000000 3.122223 2.594206 3.943739 3.320529 2.752697 4.105984 4.255728 4.819442 3.364239 1.461996 0.000000 3.943885 2.594208 3.122222 3.320835 4.255978 4.819473 2.752675 4.105877 3.364775 1.461994 2.532711 0.000000 3.889365 2.796302 3.889713 4.230004 4.092158 4.435175 4.092743 4.435518 4.785022 1.782026 2.633433 2.633446 0.000000 4.240137 3.573161 4.854749 4.974727 4.191541 4.662465 5.264288 5.279273 5.564627 2.744522 2.970714 3.872679 1.394051 0.000000 4.854387 3.573123 4.240586 4.974892 5.263733 5.278801 4.192397 4.662811 5.564923 2.744522 3.872682 2.970749 1.394052 2.437076 0.000000 5.418224 4.766234 5.909024 6.213730 5.429863 5.660063 6.290618 6.175362 6.880554 4.038377 4.348389 5.004522 2.398800 1.393284 2.801094 0.000000 3.947381 3.613746 5.045830 4.845361 3.632805 4.427365 5.578869 5.517106 5.353712 2.871256 2.574879 4.188341 2.157459 1.091249 3.419197 2.170103 0.000000 5.908559 4.766206 5.418759 6.213862 6.289870 6.174782 5.430850 5.660543 6.880793 4.038376 5.004518 4.348419 2.398800 2.801093 1.393284 2.422939 3.892110 0.000000 5.045573 3.613681 3.947777 4.845663 5.578521 5.516675 3.633665 4.427554 5.354259 2.871257 4.188360 2.574936 2.157462 3.419198 1.091249 3.892111 4.308479 2.170102 0.000000 6.145214 5.258053 6.145754 6.744358 6.357278 6.337877 6.358209 6.338460 7.447990 4.545591 5.193726 5.193744 2.763643 2.416270 2.416271 1.395797 3.413488 1.395797 3.413489 0.000000 5.994798 5.558466 6.769750 6.952116 5.873323 6.164273 7.242000 6.989265 7.618391 4.899117 4.970435 5.968947 3.390988 2.154685 3.892706 1.091637 2.501168 3.411919 4.983695 2.161376 0.000000 6.769298 5.558425 5.995357 6.952327 7.241292 6.988645 5.874399 6.164730 7.618776 4.899116 5.968950 4.970473 3.390988 3.892705 2.154685 3.411919 4.983694 1.091637 2.501166 2.161376 4.312746 0.000000 7.135877 6.300284 7.136449 7.784709 7.347079 7.244432 7.348074 7.245060 8.517984 5.637565 6.253217 6.253235 3.855624 3.404060 3.404061 2.157470 4.315894 2.157471 4.315894 1.091981 2.486805 2.486805 0.000000 1.4447696 0.4924971 0.4836212 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= 248 248 248 248 248 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -934.888830992591 -934.888830993 1 9.284245651710e+02 -4.012842699269e+03 1.239462571115e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40265179320 LenY= 40265116878 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=838086893. 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= 27966 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.31D-14 1.39D-09 XBig12= 6.79D+01 4.14D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.31D-14 1.39D-09 XBig12= 9.94D+00 5.11D-01. 69 vectors produced by pass 2 Test12= 1.31D-14 1.39D-09 XBig12= 1.91D-01 6.30D-02. 69 vectors produced by pass 3 Test12= 1.31D-14 1.39D-09 XBig12= 2.34D-03 9.29D-03. 69 vectors produced by pass 4 Test12= 1.31D-14 1.39D-09 XBig12= 2.36D-05 5.93D-04. 69 vectors produced by pass 5 Test12= 1.31D-14 1.39D-09 XBig12= 1.43D-07 6.78D-05. 65 vectors produced by pass 6 Test12= 1.31D-14 1.39D-09 XBig12= 1.02D-09 5.82D-06. 23 vectors produced by pass 7 Test12= 1.31D-14 1.39D-09 XBig12= 5.49D-12 2.95D-07. 3 vectors produced by pass 8 Test12= 1.31D-14 1.39D-09 XBig12= 2.57D-14 2.14D-08. 1 vectors produced by pass 9 Test12= 1.31D-14 1.39D-09 XBig12= 1.17D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 506 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.333 0.003 151.580 12.365 -0.019 100.798 150.816 0.007 157.979 14.591 -0.022 103.559 (Enter /home/kwy/g16/l716.exe) PT2588.700S 2023-06-12T23:09:07.000 -10.33868 -10.33672 -10.33670 -10.32840 -10.32838 -10.32331 -10.32133 -10.32131 -8.25563 -6.20944 -6.20865 -6.20791 -1.20826 -1.09433 -1.05393 -0.97723 -0.88108 -0.86070 -0.80643 -0.80391 -0.72219 -0.71655 -0.68653 -0.66003 -0.64020 -0.61341 -0.57057 -0.57036 -0.54914 -0.54494 -0.53974 -0.52892 -0.52769 -0.48400 -0.47418 -0.47361 -0.46608 -0.44781 -0.43943 -0.41688 -0.40628 -0.38634 -0.37677 -0.37192 -0.35274 -0.34338 0.02039 0.04114 0.11675 0.12777 0.14708 0.14723 0.15483 0.17647 0.17722 0.18310 0.20079 0.20428 0.22215 0.22236 0.23458 0.23876 0.24459 0.24488 0.26447 0.28955 0.30663 0.33258 0.34295 0.35453 0.36949 0.39821 0.41039 0.46978 0.47126 0.48127 0.48972 0.49831 0.51901 0.52353 0.53881 0.54004 0.54784 0.55760 0.56188 0.57962 0.59809 0.60774 0.61157 0.62028 0.63839 0.66071 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