Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 1-Nov-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 29 29 (5D, 7F) def2TZVP UwB97XD def2TZVP FOpt #p opt=(gdiis) freq uwb97xd scrf=(solvent=diethylether) nosymmdef2tzvp 311.22781599999985 0 2 AuxInfo=1/0/N:20,16,18,4,14,15,1,3,13,2,25,26,27,28,29,11,12,10,24/E:(2,3)(5,6)(7,8)(11,12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,16.1,17.1/rA:29CCCC3HHHHHSO1O1C3C3C3C3HC3HC3HHHSFFFFF/rB:s1;s2;s1s3;s1;s1;s3;s3;s4;s2;s10;s10;s10;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s2;s24;s24;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/BCB/wB97XD/TZopt/IM1_11_conf2_TZVP.log mem=300GB chk=11_BCB_SO2Ph_TS.chk #p opt=(gdiis) freq uwb97xd scrf=(solvent=diethylether) nosymm def2tzv 1/18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2201,71=1,72=8,74=-58,116=2/1,2,3 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=11,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=1,72=8,74=-58,116=2/1,2,3 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=11,26=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 24 25 26 27 28 29 12 12 12 12 1 1 1 1 1 32 16 16 12 12 12 12 1 12 1 12 1 1 1 32 19 19 19 19 19 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 31.9720718 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R26 R27 R28 R29 R30 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 24 24 24 24 24 2 4 5 6 3 10 24 4 7 8 9 11 12 13 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 1.5548 1.4958 1.1 1.1011 1.5586 1.86 1.8634 1.4953 1.1018 1.1012 1.0888 1.4605 1.4555 1.7802 1.3964 1.3943 1.3923 1.0905 1.3919 1.0898 1.3952 1.0913 1.3953 1.0913 1.0918 1.6057 1.6132 1.6154 1.6068 1.6061 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 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 4 4 5 1 1 1 3 3 10 2 2 2 4 4 7 1 1 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 2 2 2 2 25 25 25 26 26 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 24 24 24 24 24 24 24 24 24 24 24 24 4 5 6 5 6 6 3 10 24 10 24 24 4 7 8 7 8 8 3 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 25 26 27 28 26 28 29 27 29 28 29 29 87.172 115.5606 113.0006 118.1592 114.8921 107.267 89.8277 111.7714 115.2355 106.1297 115.2242 115.6091 87.0494 114.9532 112.9546 118.5335 115.0134 107.4434 94.6006 131.6364 131.615 102.8245 107.6902 109.0521 119.6905 107.098 109.9552 118.8732 119.2469 121.6636 118.8399 120.6603 120.476 118.8239 120.0429 121.1326 120.0537 119.6467 120.292 120.1435 119.6206 120.2354 120.4178 119.7714 119.8053 95.4492 91.3389 89.9524 92.5824 89.3032 89.3597 87.4463 90.563 87.952 90.4094 87.1524 88.1807 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|estimate D2E/DX2 A58 A59 A60 A61 A62 A63 2 25 26 2 25 26 24 24 24 24 24 24 29 27 28 29 27 28 25 2 2 25 2 2 -1 -1 -1 -2 -2 -2 182.8955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 185.4016 183.9213 180.7406 179.9897 180.9697 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4 4 4 5 5 5 6 6 6 2 2 5 5 6 6 1 1 1 10 10 10 24 24 24 1 1 1 3 3 3 24 24 24 1 1 1 1 3 3 3 3 10 10 10 10 2 2 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 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 2 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 24 24 24 24 24 24 24 24 24 24 24 24 4 4 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 24 3 10 24 3 10 24 3 9 3 9 3 9 4 7 8 4 7 8 4 7 8 11 12 13 11 12 13 11 12 13 25 26 27 28 25 26 27 28 25 26 27 28 1 9 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 8.5913 -98.7433 126.6067 128.6001 21.2656 -113.3845 -107.3119 145.3535 10.7035 -8.987 155.3808 -126.6031 37.7647 105.1149 -90.5173 -8.5948 -128.8312 107.3796 104.0635 -16.1729 -139.962 -126.6202 113.1434 -10.6457 41.5063 168.7933 -71.9232 -54.932 72.355 -168.3614 175.976 -56.7371 62.5465 130.8264 41.3988 -49.1633 -139.5709 -126.5611 144.0112 53.4492 -36.9584 -2.0654 -91.493 177.9449 87.5373 8.9659 -155.4072 125.8906 -38.4826 -105.0435 90.5833 79.8683 -105.3862 -30.7364 144.0092 -162.2658 12.4797 177.4636 -0.7701 2.8504 -175.3833 -176.8689 2.871 -2.2753 177.4645 -1.4239 179.5758 176.8131 -2.1872 0.2758 -179.9721 -179.4611 0.291 -0.5095 -179.654 178.4843 -0.6602 1.0957 -179.7602 -178.6549 0.4893 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|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 29 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 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00282 0.00467 0.00628 0.01604 0.01738 0.02153 0.02163 0.02167 0.02170 0.02177 0.02178 0.02217 0.02314 0.02889 0.02994 0.04553 0.05173 0.05259 0.05445 0.05947 0.06714 0.07488 0.07644 0.08041 0.08626 0.09173 0.09958 0.10106 0.10944 0.13170 0.13771 0.14286 0.14867 0.15615 0.15965 0.15999 0.16000 0.16006 0.16013 0.17550 0.19183 0.19737 0.20358 0.21986 0.21999 0.22109 0.23413 0.24763 0.25721 0.26437 0.27735 0.28692 0.30143 0.30527 0.31567 0.31793 0.33521 0.33571 0.33999 0.34427 0.34616 0.34662 0.34723 0.34910 0.35009 0.37235 0.38862 0.42397 0.42505 0.43529 0.46420 0.46706 0.46889 0.48917 0.49876 0.51228 0.52480 0.52855 0.83132 0.92741 1 2 0.00025662 0.00000005 0.00000079 0.00000079 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 R26 R27 R28 R29 R30 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.95139 2.81706 2.05959 2.06053 2.95930 3.48393 3.52957 2.81619 2.06359 2.06067 2.03703 2.71451 2.70675 3.34080 2.62653 2.62254 2.61604 2.04169 2.61581 2.04128 2.62193 2.04420 2.62178 2.04421 2.04537 2.99444 3.01432 3.01594 3.00192 2.99886 1.52939 2.00294 1.98521 2.04301 2.01432 1.87602 1.55849 1.94950 2.00312 1.85946 2.00234 2.03271 1.52698 1.99829 1.97995 2.05265 2.01468 1.87702 1.65828 2.30007 2.29996 1.80253 1.88650 1.90157 2.08038 1.87134 1.91354 2.08090 2.08492 2.11518 2.07930 2.10555 2.09780 2.07925 2.09544 2.10844 2.09520 2.08844 2.09945 2.09632 2.08810 2.09876 2.10057 2.09095 2.09157 1.67099 1.59644 1.56436 1.61416 1.55846 1.55962 1.52783 1.58008 1.53475 1.57864 1.52001 1.53891 3.19882 3.23535 3.21060 3.15262 3.14090 3.15829 0.09760 -1.77946 2.14078 2.17160 0.29453 -2.06841 -1.94107 2.46505 0.10211 -0.10296 2.81595 -2.14000 0.77892 1.90843 -1.45584 -0.09764 -2.18026 1.93938 1.86517 -0.21745 -2.38099 -2.14153 2.05904 -0.10450 0.72575 2.94549 -1.25943 -0.94958 1.27016 -2.93476 3.07450 -0.98895 1.08932 2.28578 0.72480 -0.85512 -2.43349 -2.22774 2.49447 0.91455 -0.66382 -0.03903 -1.60001 3.10325 1.52488 0.10270 -2.81624 2.13510 -0.78384 -1.90165 1.46260 1.36701 -1.84461 -0.57274 2.49882 -2.85486 0.21671 3.10605 -0.00060 0.03573 -3.07092 -3.09545 0.03485 -0.02530 3.10500 -0.01836 3.13831 3.08845 -0.03807 -0.00248 3.13685 -3.13269 0.00664 -0.00886 -3.13586 3.11757 -0.00944 0.01945 -3.13674 -3.11987 0.00713 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00004 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00009 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00004 -0.00005 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00004 0.00006 -0.00003 -0.00002 0.00001 0.00005 0.00004 0.00005 0.00000 -0.00009 -0.00002 0.00003 0.00003 0.00007 -0.00006 0.00000 -0.00000 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00006 0.00007 0.00008 0.00010 0.00012 0.00008 0.00010 0.00012 -0.00004 0.00051 -0.00009 0.00046 -0.00010 0.00045 -0.00004 -0.00011 -0.00008 -0.00003 -0.00010 -0.00007 -0.00007 -0.00014 -0.00011 0.00003 0.00003 0.00001 0.00004 0.00005 0.00002 0.00004 0.00004 0.00002 0.00009 0.00007 0.00010 0.00011 0.00011 0.00010 0.00012 0.00013 0.00009 0.00007 0.00009 0.00011 0.00004 -0.00051 0.00008 -0.00047 0.00009 -0.00046 -0.00016 -0.00002 -0.00019 -0.00005 -0.00020 -0.00006 0.00010 0.00012 -0.00004 -0.00002 -0.00009 -0.00007 0.00006 0.00008 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00006 -0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00005 -0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00000 0.00003 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00001 -0.00001 0.00008 -0.00013 0.00011 -0.00006 -0.00000 -0.00001 -0.00002 -0.00001 0.00005 -0.00002 0.00001 -0.00001 0.00009 -0.00013 0.00012 -0.00011 0.00002 0.00002 0.00002 0.00005 0.00004 0.00004 -0.00004 0.00002 -0.00003 -0.00003 -0.00006 0.00007 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00006 0.00005 0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00003 -0.00000 0.00006 -0.00004 0.00002 -0.00004 0.00008 -0.00004 0.00002 0.00003 -0.00002 -0.00000 0.00017 0.00012 0.00014 0.00013 0.00007 0.00010 -0.00003 0.00034 -0.00015 0.00023 -0.00019 0.00018 -0.00003 -0.00018 -0.00018 -0.00005 -0.00020 -0.00019 -0.00001 -0.00016 -0.00016 0.00005 0.00012 0.00009 0.00005 0.00012 0.00008 0.00003 0.00009 0.00006 0.00001 0.00004 0.00005 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00005 0.00007 0.00008 0.00005 0.00003 -0.00034 0.00016 -0.00021 0.00020 -0.00017 0.00019 0.00008 0.00019 0.00007 0.00020 0.00008 0.00002 0.00002 0.00013 0.00013 -0.00003 -0.00011 -0.00015 -0.00023 -0.00003 -0.00000 -0.00003 -0.00000 0.00006 -0.00003 0.00014 0.00005 -0.00006 0.00003 -0.00009 0.00000 0.00004 -0.00005 0.00013 0.00004 0.00003 -0.00003 -0.00001 0.00002 0.00005 -0.00009 0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00006 -0.00001 -0.00003 -0.00001 0.00012 -0.00018 0.00014 -0.00009 0.00001 -0.00002 -0.00001 0.00002 0.00004 0.00001 -0.00003 -0.00002 0.00012 -0.00017 0.00019 -0.00014 0.00001 0.00003 0.00008 0.00009 0.00009 0.00004 -0.00014 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00006 0.00004 0.00002 -0.00000 0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00007 -0.00004 0.00003 -0.00004 0.00009 -0.00005 -0.00002 0.00007 0.00003 0.00007 0.00025 0.00021 0.00025 0.00021 0.00017 0.00021 -0.00007 0.00085 -0.00023 0.00069 -0.00029 0.00063 -0.00007 -0.00029 -0.00025 -0.00008 -0.00030 -0.00026 -0.00008 -0.00030 -0.00027 0.00008 0.00015 0.00010 0.00009 0.00016 0.00011 0.00007 0.00014 0.00008 0.00010 0.00011 0.00015 0.00013 0.00010 0.00010 0.00014 0.00012 0.00013 0.00014 0.00018 0.00016 0.00007 -0.00085 0.00024 -0.00068 0.00030 -0.00062 0.00003 0.00006 -0.00001 0.00002 -0.00001 0.00002 0.00012 0.00014 0.00009 0.00011 -0.00012 -0.00018 -0.00009 -0.00015 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 -0.00003 0.00008 0.00002 -0.00005 -0.00000 -0.00006 -0.00002 0.00005 0.00000 0.00011 0.00006 2.95141 2.81703 2.05958 2.06055 2.95935 3.48384 3.52959 2.81615 2.06359 2.06069 2.03702 2.71451 2.70675 3.34082 2.62651 2.62257 2.61605 2.04169 2.61580 2.04126 2.62192 2.04420 2.62178 2.04421 2.04537 2.99443 3.01430 3.01600 3.00191 2.99883 1.52938 2.00306 1.98503 2.04316 2.01423 1.87603 1.55847 1.94949 2.00314 1.85949 2.00235 2.03268 1.52696 1.99841 1.97978 2.05284 2.01454 1.87703 1.65832 2.30015 2.30005 1.80262 1.88654 1.90143 2.08038 1.87134 1.91354 2.08091 2.08493 2.11516 2.07931 2.10559 2.09776 2.07926 2.09546 2.10841 2.09521 2.08842 2.09945 2.09632 2.08809 2.09877 2.10056 2.09095 2.09159 1.67098 1.59638 1.56439 1.61418 1.55846 1.55965 1.52780 1.58004 1.53471 1.57866 1.52001 1.53897 3.19878 3.23537 3.21056 3.15271 3.14085 3.15827 0.09767 -1.77943 2.14085 2.17184 0.29475 -2.06816 -1.94086 2.46523 0.10232 -0.10304 2.81680 -2.14023 0.77961 1.90814 -1.45521 -0.09771 -2.18055 1.93913 1.86509 -0.21775 -2.38126 -2.14161 2.05873 -0.10477 0.72583 2.94564 -1.25933 -0.94949 1.27032 -2.93465 3.07457 -0.98881 1.08940 2.28588 0.72491 -0.85497 -2.43336 -2.22765 2.49457 0.91469 -0.66370 -0.03890 -1.59987 3.10343 1.52504 0.10277 -2.81709 2.13534 -0.78452 -1.90135 1.46197 1.36704 -1.84455 -0.57275 2.49884 -2.85487 0.21673 3.10617 -0.00046 0.03582 -3.07081 -3.09558 0.03467 -0.02539 3.10486 -0.01838 3.13830 3.08841 -0.03809 -0.00245 3.13682 -3.13262 0.00666 -0.00891 -3.13586 3.11750 -0.00945 0.01949 -3.13674 -3.11977 0.00719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.000903 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.713346e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 24 24 24 24 24 2 4 5 6 3 10 24 4 7 8 9 11 12 13 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 1.5618 1.4907 1.0899 1.0904 1.566 1.8436 1.8678 1.4903 1.092 1.0905 1.0779 1.4365 1.4324 1.7679 1.3899 1.3878 1.3844 1.0804 1.3842 1.0802 1.3875 1.0817 1.3874 1.0817 1.0824 1.5846 1.5951 1.596 1.5885 1.5869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 4 4 5 1 1 1 3 3 10 2 2 2 4 4 7 1 1 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 2 2 2 2 25 25 25 26 26 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 24 24 24 24 24 24 24 24 24 24 24 24 4 5 6 5 6 6 3 10 24 10 24 24 4 7 8 7 8 8 3 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 25 26 27 28 26 28 29 27 29 28 29 29 87.6277 114.7599 113.744 117.056 115.4122 107.4881 89.2947 111.6982 114.7706 106.539 114.7254 116.4657 87.4893 114.4938 113.4429 117.6083 115.4325 107.5456 95.0126 131.7844 131.7779 103.2771 108.0883 108.9517 119.1969 107.2197 109.638 119.227 119.4572 121.191 119.1351 120.6394 120.1951 119.132 120.0599 120.8049 120.0461 119.6586 120.2896 120.1104 119.6393 120.2503 120.3536 119.8028 119.8384 95.7407 91.469 89.631 92.4848 89.2935 89.3597 87.5383 90.532 87.9346 90.4496 87.0899 88.1728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 A59 A60 A61 A62 2 25 26 2 25 24 24 24 24 24 29 27 28 29 27 25 2 2 25 2 -1 -1 -1 -2 -2 183.279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.3717 183.9538 180.6315 179.9601 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 4 4 4 5 5 5 6 6 6 2 2 5 5 6 6 1 1 1 10 10 10 24 24 24 1 1 1 3 3 3 24 24 24 1 1 1 1 3 3 3 3 10 10 10 10 2 2 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 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 2 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 24 24 24 24 24 24 24 24 24 24 24 24 4 4 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 24 3 10 24 3 10 24 3 9 3 9 3 9 4 7 8 4 7 8 4 7 8 11 12 13 11 12 13 11 12 13 25 26 27 28 25 26 27 28 25 26 27 28 1 9 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 5.5921 -101.9557 122.6576 124.4233 16.8755 -118.5112 -111.215 141.2372 5.8505 -5.8994 161.3422 -122.6127 44.6289 109.3451 -83.4133 -5.5944 -124.9197 111.1185 106.8662 -12.4591 -136.4209 -122.7006 117.9741 -5.9877 41.5826 168.7639 -72.16 -54.4067 72.7747 -168.1493 176.1559 -56.6628 62.4133 130.9653 41.5279 -48.9948 -139.4289 -127.6402 142.9224 52.3997 -38.0343 -2.2365 -91.6739 177.8034 87.3693 5.8842 -161.3587 122.3323 -44.9106 -108.9565 83.8006 78.3239 -105.6882 -32.8158 143.1721 -163.5715 12.4163 177.9633 -0.0346 2.0472 -175.9507 -177.3565 1.9966 -1.4497 177.9035 -1.0519 179.8117 176.9552 -2.1812 -0.142 179.7285 -179.4901 0.3803 -0.5075 -179.6716 178.6234 -0.5407 1.1142 -179.722 -178.7554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0237775372 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 0 0 0 0 0 0 311.22781599999985 AuxInfo=1/0/N:20,16,18,4,14,15,1,3,13,2,25,26,27,28,29,11,12,10,24/E:(2,3)(5,6)(7,8)(11,12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,16.1,17.1/rA:29CCCC3HHHHHSO1O1C3C3C3C3HC3HC3HHHSFFFFF/rB:s1;s2;s1s3;s1;s1;s3;s3;s4;s2;s10;s10;s10;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s2;s24;s24;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.554842 0.000000 2.198244 1.558626 0.000000 1.495794 2.103673 1.495347 0.000000 1.099954 2.259041 3.073007 2.236115 0.000000 1.101072 2.228853 2.884208 2.199141 1.772356 0.000000 3.072202 2.256566 1.101752 2.241396 3.743479 3.905119 0.000000 2.884729 2.231775 1.101229 2.200303 3.905493 3.233321 1.775938 0.000000 2.363683 3.156216 2.363071 1.088799 2.802348 2.978425 2.810595 2.979817 0.000000 2.832350 1.859951 2.738517 3.273042 2.858005 3.747869 2.685944 3.642679 4.057138 0.000000 2.941992 2.607382 2.944334 3.000612 2.714091 4.022458 2.711437 4.024686 3.421722 1.460510 0.000000 4.027899 2.687562 3.222950 4.226753 4.253476 4.861125 2.840165 3.877217 5.022874 1.455460 2.521357 0.000000 3.537733 2.964855 4.274231 4.505900 3.146136 4.205657 4.427421 5.112342 5.283434 1.780236 2.613656 2.656348 0.000000 3.606832 3.633634 4.903523 4.701386 2.831232 4.197809 5.169951 5.817402 5.309672 2.742216 2.970930 3.906821 1.396358 0.000000 4.710986 3.888725 5.229323 5.698400 4.439725 5.245223 5.324812 5.921930 6.552887 2.745703 3.812362 2.975315 1.394326 2.436805 0.000000 4.800735 4.883404 6.239097 6.007208 3.979196 5.206621 6.539982 7.102809 6.603219 4.035802 4.325825 5.036646 2.400850 1.392346 2.800733 0.000000 3.157079 3.561009 4.615215 4.123973 2.196413 3.825597 4.906416 5.594602 4.562087 2.879845 2.624496 4.236473 2.166083 1.090470 3.422480 2.160523 0.000000 5.675852 5.078013 6.498649 6.813249 5.242621 6.083240 6.662428 7.191224 7.634075 4.037038 4.935219 4.356393 2.398520 2.798959 1.391903 2.421697 3.888357 0.000000 5.100827 3.986512 5.190722 5.929366 5.037234 5.645143 5.177545 5.762327 6.835865 2.875788 4.120816 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7.064458 6.667653 4.017348 4.313125 4.997974 2.392036 1.384351 2.783043 0.000000 3.109558 3.521157 4.592337 4.145094 2.157098 3.705540 4.853247 5.567544 4.657406 2.869997 2.639749 4.204684 2.151681 1.080417 3.398051 2.142012 0.000000 5.648790 5.044851 6.478572 6.818264 5.246322 5.997633 6.640083 7.151685 7.689856 4.017604 4.900152 4.322740 2.390073 2.781723 1.384229 2.407365 3.861174 0.000000 5.092505 3.972739 5.189651 5.947862 5.033651 5.603706 5.186716 5.732931 6.897109 2.863099 4.078119 2.542378 2.143500 3.394849 1.080198 3.863085 4.285013 2.148113 0.000000 5.669864 5.443348 6.897154 6.940816 5.053364 5.948958 7.140948 7.660326 7.709033 4.522921 5.116961 5.177399 2.755873 2.401023 2.401625 1.387467 3.381066 1.387388 3.385720 0.000000 5.205001 5.562808 6.868965 6.458333 4.301680 5.450790 7.192462 7.751201 6.996758 4.867900 4.945229 5.957048 3.373564 2.137435 3.864726 1.081743 2.463289 3.388293 4.944707 2.146914 0.000000 6.604029 5.878841 7.298385 7.755921 6.274147 6.909467 7.431606 7.892090 8.663932 4.868712 5.838210 4.929181 3.371348 3.863383 2.137123 3.388063 4.942570 1.081747 2.472419 2.146431 4.282515 0.000000 6.637125 6.482067 7.954004 7.949044 5.986961 6.833987 8.219780 8.701942 8.696613 5.605220 6.164373 6.227963 3.838232 3.380218 3.380834 2.142278 4.273143 2.142585 4.279412 1.082363 2.471040 2.470896 0.000000 2.893485 1.867770 2.896155 3.609893 3.647286 2.872637 3.645160 2.870068 4.676378 3.155425 4.295397 3.447642 3.683156 4.498582 4.057287 5.436429 4.746100 5.086238 3.948291 5.684835 6.237836 5.687425 6.619335 0.000000 3.822871 2.567405 3.799676 4.655146 4.256558 4.024058 4.213826 3.984845 5.726216 2.849550 4.251215 2.781147 2.949760 4.058437 2.832039 4.830449 4.629313 3.869818 2.507779 4.748713 5.790075 4.318715 5.668173 1.584587 0.000000 2.781572 2.487106 3.841564 4.005364 3.219089 2.414196 4.684539 4.050800 5.002744 3.588145 4.599290 4.296520 3.435667 3.834639 3.862155 4.515872 4.111821 4.548060 4.126898 4.829807 5.176589 5.225346 5.655482 1.595109 2.234491 0.000000 2.810269 2.448936 2.848292 3.216253 3.802190 2.416812 3.846799 2.476962 4.139187 4.208629 5.014798 4.673974 4.924609 5.477287 5.522224 6.458087 5.459975 6.503465 5.509608 6.912393 7.096581 7.169098 7.819837 1.595968 3.177062 2.266884 0.000000 3.829134 2.503861 2.775343 3.985291 4.689943 4.024596 3.229455 2.372993 4.979706 3.551084 4.651979 3.280453 4.553312 5.595747 4.812318 6.643305 5.821690 6.007053 4.381719 6.816777 7.519708 6.497856 7.791726 1.588549 2.231176 3.181651 2.260617 0.000000 4.321545 3.453243 4.333716 5.047689 5.063504 4.018935 5.074347 4.032047 6.079310 4.614969 5.843956 4.679572 4.861798 5.677754 4.882837 6.376403 6.064179 5.692925 4.646129 6.378439 7.175830 6.066608 7.176646 1.586929 2.193911 2.209131 2.192783 2.209314 0.000000 0.5215857 0.3029759 0.2547653 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= 745 745 745 745 745 MxSgAt= 29 MxSgA2= 29. 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= 745 745 745 745 745 MxSgAt= 29 MxSgA2= 29. 1 0.7554 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 C C C C H H H H H S O O C C C C H C H C H H H S F F F F F 13 13 13 13 1 1 1 1 1 33 17 17 13 13 13 13 1 13 1 13 1 1 1 33 19 19 19 19 19 -0.03121 0.01508 -0.03156 0.08569 0.01656 0.02566 0.01684 0.02583 -0.01378 -0.00123 0.00667 0.00006 -0.00008 0.00094 -0.00007 0.00017 0.00009 0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00194 0.00119 0.00157 0.00096 0.00211 0.00008 -35.09013 16.95066 -35.47790 96.32689 74.00795 114.69348 75.27077 115.44256 -61.58034 -0.42360 -4.04622 -0.03508 -0.09184 1.05972 -0.08407 0.19282 0.38758 0.04446 0.02518 -0.02525 -0.05049 -0.04611 0.04702 -0.66740 4.98895 6.59179 4.01965 8.85891 0.34349 -12.52103 6.04842 -12.65940 34.37183 26.40788 40.92549 26.85848 41.19278 -21.97340 -0.15115 -1.44379 -0.01252 -0.03277 0.37814 -0.03000 0.06880 0.13830 0.01587 0.00899 -0.00901 -0.01801 -0.01645 0.01678 -0.23815 1.78018 2.35212 1.43431 3.16108 0.12256 -11.70481 5.65413 -11.83415 32.13119 24.68639 38.25763 25.10763 38.50749 -20.54099 -0.14130 -1.34967 -0.01170 -0.03064 0.35349 -0.02804 0.06432 0.12928 0.01483 0.00840 -0.00842 -0.01684 -0.01538 0.01568 -0.22262 1.66413 2.19879 1.34081 2.95501 0.11457 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 0.008681 -0.001180 0.005119 0.597536 0.006839 -0.006888 -0.007481 -0.001175 -0.020185 -0.004292 0.015912 0.001970 0.000752 0.002368 0.000659 0.000761 0.004259 0.000543 0.000124 0.000491 0.000910 0.000184 0.000365 -0.001265 -0.002104 -0.000533 -0.002499 -0.005393 -0.001326 -0.008952 0.004894 -0.018792 -0.380613 -0.004230 0.007561 -0.007083 -0.002344 0.063163 0.003749 -0.014336 -0.001300 -0.000050 -0.000690 -0.000269 -0.000081 -0.002003 -0.000046 0.000068 -0.000048 -0.000439 0.000071 -0.000073 0.002772 0.003197 0.006653 0.006433 0.003272 0.002500 0.000271 -0.003714 0.013673 -0.216923 -0.002609 -0.000674 0.014564 0.003518 -0.042978 0.000543 -0.001576 -0.000670 -0.000701 -0.001678 -0.000390 -0.000680 -0.002256 -0.000497 -0.000192 -0.000443 -0.000471 -0.000254 -0.000291 -0.001508 -0.001093 -0.006120 -0.003934 0.002120 -0.001174 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 0.006284 0.011582 -0.007054 -0.476203 0.007438 0.005424 0.000752 -0.007784 0.003155 0.006299 0.006850 0.004762 0.001560 0.002296 0.001284 0.000609 0.001243 0.000195 0.000813 0.000797 0.000462 0.000434 0.000381 -0.000034 0.003781 0.005944 -0.004273 -0.001355 -0.000211 0.001436 -0.009875 0.001135 -0.640414 0.008185 0.003893 0.002577 0.009736 -0.034070 0.004161 -0.021440 0.002670 -0.001375 -0.000471 -0.000465 -0.000035 0.000109 -0.000651 -0.000655 0.000121 0.000317 -0.000226 -0.000008 -0.000731 -0.002109 -0.001017 0.001493 -0.001018 -0.000002 0.014399 -0.011334 -0.003534 0.263170 0.003139 0.012289 -0.001183 -0.009209 -0.032604 -0.004737 -0.004243 -0.001618 -0.000044 -0.000766 -0.000841 0.000601 0.000010 0.000075 -0.000608 -0.000263 0.000102 -0.000187 -0.000023 -0.000894 -0.004347 0.001089 0.000965 -0.008700 -0.000628 -0.1492 0.8124 -0.5637 0.7486 -0.2796 -0.6011 0.646 0.5117 0.5664 -0.0201 0.0052 0.0149 -2.697 0.695 2.002 -0.962 0.248 0.714 -0.9 0.232 0.668 1 C 13 0.5271 0.1883 0.8287 -0.6557 0.7104 0.2557 0.5405 0.6782 -0.4979 -0.0126 -0.0099 0.0224 -1.687 -1.325 3.012 -0.602 -0.473 1.075 -0.563 -0.442 1.005 2 C 13 0.2561 0.9625 0.0897 0.939 -0.2256 -0.2598 0.2298 -0.1508 0.9615 -0.021 0.0065 0.0145 -2.818 0.872 1.946 -1.005 0.311 0.694 -0.94 0.291 0.649 3 C 13 0.1896 0.9218 -0.3383 0.5318 0.1932 0.8245 0.8254 -0.3362 -0.4536 -0.5751 -0.5683 1.1435 -77.177 -76.265 153.442 -27.539 -27.213 54.752 -25.744 -25.439 51.183 4 C 13 -0.5723 0.6974 0.4314 -0.1443 -0.6035 0.7842 0.8072 0.3866 0.446 -0.0084 -0.0065 0.0149 -4.478 -3.485 7.963 -1.598 -1.243 2.841 -1.494 -1.162 2.656 5 H 1 0.0091 -0.586 0.8103 0.9663 -0.2034 -0.1579 0.2573 0.7844 0.5643 -0.0095 -0.0087 0.0182 -5.078 -4.624 9.701 -1.812 -1.65 3.462 -1.694 -1.542 3.236 6 H 1 0.8106 -0.5731 -0.1205 0.5747 0.818 -0.0244 0.1125 -0.0495 0.9924 -0.0084 -0.0065 0.0149 -4.48 -3.479 7.958 -1.598 -1.241 2.84 -1.494 -1.16 2.655 7 H 1 0.6255 0.7761 0.0807 -0.5631 0.3774 0.7351 0.54 -0.5053 0.6731 -0.0096 -0.0087 0.0182 -5.109 -4.624 9.733 -1.823 -1.65 3.473 -1.704 -1.543 3.247 8 H 1 0.5304 0.1868 0.8269 0.8359 -0.2776 -0.4734 0.1411 0.9424 -0.3034 -0.0722 -0.0019 0.0741 -38.52 -1.034 39.554 -13.745 -0.369 14.114 -12.849 -0.345 13.194 9 H 1 0.7467 -0.4728 -0.4678 0.5838 0.1288 0.8016 0.3188 0.8717 -0.3722 -0.0109 0.0028 0.0081 -0.446 0.115 0.331 -0.159 0.041 0.118 -0.149 0.038 0.11 10 S 33 0.5422 -0.5485 0.6365 0.1913 0.8182 0.5421 0.8182 0.1722 -0.5486 -0.0162 -0.0155 0.0317 1.171 1.125 -2.296 0.418 0.401 -0.819 0.391 0.375 -0.766 11 O 17 -0.5534 0.6895 0.4673 0.0916 -0.5073 0.8569 0.8279 0.517 0.2176 -0.0062 6.0E-4 0.0056 0.45 -0.041 -0.408 0.161 -0.015 -0.146 0.15 -0.014 -0.136 12 O 17 0.6007 -0.4767 0.6418 -0.1562 0.7173 0.679 0.7841 0.5081 -0.3564 -0.002 -4.0E-4 0.0024 -0.262 -0.058 0.32 -0.094 -0.021 0.114 -0.088 -0.019 0.107 13 C 13 -0.2818 0.707 0.6486 0.4112 -0.5218 0.7474 0.8669 0.4773 -0.1437 -0.0023 -0.0014 0.0037 -0.31 -0.188 0.498 -0.111 -0.067 0.178 -0.103 -0.063 0.166 14 C 13 -0.3836 0.7894 0.4792 0.561 -0.2131 0.7999 0.7336 0.5757 -0.3611 -0.0014 -5.0E-4 0.0019 -0.188 -0.066 0.254 -0.067 -0.024 0.091 -0.063 -0.022 0.085 15 C 13 0.2002 -0.5742 0.7939 -0.4905 0.6427 0.5885 0.8481 0.5072 0.1529 -0.0011 0.0 0.0011 -0.151 0.001 0.15 -0.054 0.0 0.054 -0.05 0.0 0.05 16 C 13 -0.0955 0.4224 0.9014 -0.1624 0.8867 -0.4328 0.9821 0.1877 0.0161 -0.0023 -0.0022 0.0045 -1.207 -1.193 2.4 -0.431 -0.426 0.856 -0.403 -0.398 0.801 17 H 1 0.4399 -0.1908 0.8775 -0.0573 0.9692 0.2395 0.8962 0.1557 -0.4154 -8.0E-4 -0.0 9.0E-4 -0.113 -0.005 0.118 -0.04 -0.002 0.042 -0.038 -0.002 0.039 18 C 13 0.7756 -0.5087 0.3737 0.0224 0.6139 0.7891 0.6308 0.6037 -0.4875 -7.0E-4 -7.0E-4 0.0014 -0.387 -0.365 0.752 -0.138 -0.13 0.268 -0.129 -0.122 0.251 19 H 1 -0.4549 0.6634 0.5942 0.3741 -0.4632 0.8035 0.8082 0.5877 -0.0374 -8.0E-4 -2.0E-4 0.0011 -0.111 -0.032 0.143 -0.04 -0.011 0.051 -0.037 -0.011 0.048 20 C 13 -0.2764 0.9567 -0.0913 -0.2224 0.0288 0.9745 0.9349 0.2897 0.2048 -6.0E-4 -5.0E-4 0.0011 -0.311 -0.288 0.599 -0.111 -0.103 0.214 -0.104 -0.096 0.2 21 H 1 0.3521 0.0526 0.9345 -0.6013 0.7778 0.1828 0.7172 0.6263 -0.3055 -4.0E-4 -3.0E-4 7.0E-4 -0.187 -0.165 0.351 -0.067 -0.059 0.125 -0.062 -0.055 0.117 22 H 1 -0.3544 0.6405 0.6814 0.3552 -0.5818 0.7316 0.865 0.5013 -0.0213 -3.0E-4 -3.0E-4 6.0E-4 -0.165 -0.148 0.313 -0.059 -0.053 0.112 -0.055 -0.049 0.104 23 H 1 0.6004 0.1446 0.7865 0.7992 -0.1415 -0.5841 0.0268 0.9793 -0.2006 -0.0022 -7.0E-4 0.003 -0.091 -0.03 0.121 -0.033 -0.011 0.043 -0.03 -0.01 0.04 24 S 33 0.7862 -0.5611 -0.259 0.4705 0.2718 0.8395 0.4006 0.7819 -0.4777 -0.0041 -0.0037 0.0078 -2.063 -1.85 3.913 -0.736 -0.66 1.396 -0.688 -0.617 1.305 25 F 19 0.3678 -0.235 0.8997 0.7912 -0.4293 -0.4355 0.4886 0.8721 0.0281 -0.0068 -0.0032 0.01 -3.425 -1.606 5.031 -1.222 -0.573 1.795 -1.143 -0.536 1.678 26 F 19 -0.675 -0.2887 0.679 0.6391 0.2309 0.7336 -0.3686 0.9292 0.0287 -0.0058 -0.0023 0.0082 -2.927 -1.17 4.097 -1.045 -0.417 1.462 -0.976 -0.39 1.367 27 F 19 0.6386 0.5331 0.555 0.7693 -0.4258 -0.4763 -0.0176 0.7311 -0.682 -0.0074 -0.004 0.0114 -3.721 -2.015 5.736 -1.328 -0.719 2.047 -1.241 -0.672 1.913 28 F 19 1.01109266e+00 1.61983644e-01 1.57530614e+00 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 6 6 6 6 1 1 1 1 1 16 8 8 6 6 6 6 1 6 1 6 1 1 1 16 9 9 9 9 9 0.002666114 -0.000121298 0.006274229 0.003035036 0.000517906 -0.003358411 -0.004754343 -0.002421664 -0.004225648 -0.000891777 -0.004434480 0.001643616 -0.005968283 0.001234724 -0.002559232 0.002578389 -0.004012987 -0.004450538 -0.001037719 0.002812245 0.005852318 0.005826268 -0.002848220 0.000745236 0.001028466 0.007200364 -0.002269946 -0.000838555 -0.015052106 -0.013664410 -0.003851828 0.027351796 -0.007915056 0.006491651 -0.009329876 0.026502431 0.001962866 -0.001481033 -0.001761728 0.000476574 0.001381559 0.000256123 0.000811878 0.000344076 0.001688141 -0.000384395 -0.000068628 -0.000878927 0.002224315 0.005745797 -0.003179924 -0.000321094 -0.000695112 -0.000004471 0.003631288 -0.001924540 0.005549378 -0.000974699 -0.000566355 -0.000310106 -0.003104482 0.002138764 -0.005387284 -0.002279937 -0.005190447 0.003328137 -0.005296903 -0.003145335 -0.002159046 -0.002478167 0.011746875 -0.001591521 -0.011125754 -0.001395417 0.008120031 -0.006766507 -0.001253227 -0.008862373 0.008925579 0.003726972 -0.007139219 0.006294077 0.002860943 0.009599561 0.004121943 -0.013121296 0.000158642 0.027351796 0.006449284 (Enter /home/kwy/g16/l716.exe) 0.7552 0.7551 0.7551 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 open 1 1 1 -1833.08963689397 -1833.08964044742 -0.000003553455 -1833.08964075584 -0.000000308420 -1833.08964078190 -0.000000026056 -1833.08964079400 -0.000000012104 -1833.08964079508 -0.000000001081 -1833.08964079542 -0.000000000341 -1833.08964079544 -0.000000000013 -1833.08964080 8 0.7552 1.827578083430e+03 -8.670666597159e+03 2.841935795229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40264131049 LenY= 40263558757 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. 0.7552 (Enter /home/kwy/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C H H H H H S O O C C C C H C H C H H H S F F F F F 13 13 13 13 1 1 1 1 1 33 17 17 13 13 13 13 1 13 1 13 1 1 1 33 19 19 19 19 19 -0.03144 0.00849 -0.03177 0.08109 0.01854 0.02474 0.01868 0.02504 -0.01380 -0.00185 0.00348 0.00013 -0.00014 0.00108 -0.00005 0.00017 0.00008 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00733 0.00052 0.00149 0.00017 0.00187 0.00003 -35.33999 9.54953 -35.72031 91.15662 82.86599 110.56591 83.51463 111.90538 -61.66729 -0.63451 -2.10820 -0.07994 -0.15211 1.21791 -0.05381 0.18577 0.35040 0.02925 0.01901 0.00150 -0.03698 -0.03814 0.04704 -2.51911 2.20430 6.24915 0.73609 7.85419 0.11196 -12.61019 3.40751 -12.74590 32.52695 29.56864 39.45267 29.80010 39.93062 -22.00442 -0.22641 -0.75226 -0.02852 -0.05428 0.43458 -0.01920 0.06629 0.12503 0.01044 0.00678 0.00054 -0.01319 -0.01361 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4.21378 4.24010 4.24742 4.26237 4.27973 4.28825 4.29255 4.30340 4.30881 4.31413 4.32412 4.33012 4.35654 4.36550 4.38559 4.39752 4.43584 4.44250 4.46197 4.50627 4.51730 4.55485 4.57328 4.64271 4.71169 4.71923 4.76701 4.77661 4.79616 4.85583 4.93752 4.96245 4.99467 4.99939 5.00380 5.02759 5.14481 5.16139 5.21499 5.22473 5.23351 5.24230 5.25267 5.26547 5.27884 5.31248 5.34180 5.35975 5.36413 5.37847 5.40649 5.43636 5.44656 5.48380 5.60344 5.66107 5.68888 5.75104 5.76763 5.86041 6.42653 6.45953 6.52800 6.59261 6.82883 6.83702 6.84877 6.86263 6.86377 6.86998 6.87669 6.87782 6.87914 6.88414 6.88867 6.89539 6.90833 6.91115 6.91409 6.91508 6.91721 6.91871 6.91988 6.92412 6.92651 6.92827 6.93399 6.95017 6.95334 6.96145 6.97320 6.98533 6.99706 7.01743 7.02318 7.04404 7.06832 7.11507 7.15816 7.17168 7.19234 7.25267 7.29680 7.34695 7.34844 8.31402 8.32902 8.36115 8.36734 8.41305 8.42784 8.45690 8.48155 8.49347 8.56474 8.57876 8.58801 8.68382 8.71765 8.73387 8.74398 8.82031 8.86839 8.90533 8.92614 8.94367 8.96436 8.98373 8.99049 9.01613 9.57486 9.58091 9.68231 9.70924 9.72792 9.89768 20.92618 22.08580 22.34137 22.49206 22.58366 22.66512 22.71556 22.72461 22.83475 22.84512 22.95874 23.25888 43.88278 44.05383 56.99544 57.10060 57.30462 57.51392 57.53419 9.49149497e-01 1.96271339e-01 1.54550712e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4125 0.4989 3.9283 4.6369 -105.1813 -123.9959 -122.0537 13.2523 4.6088 -8.4339 11.8957 -6.9189 -4.9768 13.2523 4.6088 -8.4339 1.3744 50.1725 17.1338 -22.4911 27.0900 14.8120 -8.8481 12.3676 4.6214 -9.9039 -3046.6164 -1557.0070 -869.6502 65.9314 119.7736 0.4289 -32.5435 15.2832 -20.4393 -744.2594 -645.3309 -379.3613 -10.5298 -5.5775 -22.4769 0 -1833.0896408 0.755217 0. 0.750021 7.206E-9 1.004E-5 8.8441513,-5.1440375,-3.7001138,9.8527406,3.4265569,-6.2704001 C01 [X(C10H10F5O2S2)] 0.9491495 0.1962713 1.5455071 0.000024240 -0.000030353 0.000003199 0.000012257 0.000016168 0.000003899 0.000016453 -0.000040890 -0.000009323 -0.000006495 0.000014441 0.000001443 -0.000001567 0.000009372 0.000009036 -0.000006834 0.000008677 -0.000005502 -0.000008229 0.000002290 0.000002314 0.000001841 0.000005798 0.000013404 0.000001685 0.000005975 0.000007067 -0.000022811 -0.000010197 -0.000002848 0.000003632 0.000000499 0.000002002 0.000005650 -0.000003732 0.000011381 -0.000004269 0.000002395 0.000007364 -0.000006316 0.000001392 -0.000006408 -0.000003080 0.000007553 0.000001248 0.000003013 0.000008818 -0.000002918 0.000004340 0.000002807 0.000001129 -0.000005974 0.000001223 -0.000003860 0.000005995 -0.000002806 -0.000001802 -0.000000127 0.000001658 -0.000001990 -0.000000543 0.000004627 -0.000002295 -0.000002523 -0.000002096 -0.000005989 -0.000003328 0.000003519 -0.000003359 -0.000004141 0.000020179 -0.000029653 0.000006045 -0.000004120 0.000000392 -0.000010102 0.000000524 -0.000009597 -0.000010905 -0.000001525 0.000017722 -0.000001287 -0.000011423 -0.000000835 0.000013379 -0.000010772 0.000004777 311.22781599999985 AuxInfo=1/0/N:20,16,18,4,14,15,1,3,13,2,25,26,27,28,29,11,12,10,24/E:(2,3)(5,6)(7,8)(11,12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,16.1,17.1/rA:29CCCC3HHHHHSO1O1C3C3C3C3HC3HC3HHHSFFFFF/rB:s1;s2;s1s3;s1;s1;s3;s3;s4;s2;s10;s10;s10;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s2;s24;s24;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 UwB97XD def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.22781599999985 AuxInfo=1/0/N:20,16,18,4,14,15,1,3,13,2,25,26,27,28,29,11,12,10,24/E:(2,3)(5,6)(7,8)(11,12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,16.1,17.1/rA:29CCCC3HHHHHSO1O1C3C3C3C3HC3HC3HHHSFFFFF/rB:s1;s2;s1s3;s1;s1;s3;s3;s4;s2;s10;s10;s10;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s2;s24;s24;s24;s24;s24;/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 24 25 26 27 28 29 12 12 12 12 1 1 1 1 1 32 16 16 12 12 12 12 1 12 1 12 1 1 1 32 19 19 19 19 19 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 31.9720718 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 0 1 1 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 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "11_BCB_SO2Ph_TS.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 R26 R27 R28 R29 R30 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 24 24 24 24 24 2 4 5 6 3 10 24 4 7 8 9 11 12 13 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 1.5618 1.4907 1.0899 1.0904 1.566 1.8436 1.8678 1.4903 1.092 1.0905 1.0779 1.4365 1.4324 1.7679 1.3899 1.3878 1.3844 1.0804 1.3842 1.0802 1.3875 1.0817 1.3874 1.0817 1.0824 1.5846 1.5951 1.596 1.5885 1.5869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 4 4 5 1 1 1 3 3 10 2 2 2 4 4 7 1 1 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 2 2 2 2 25 25 25 26 26 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 24 24 24 24 24 24 24 24 24 24 24 24 4 5 6 5 6 6 3 10 24 10 24 24 4 7 8 7 8 8 3 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 25 26 27 28 26 28 29 27 29 28 29 29 87.6277 114.7599 113.744 117.056 115.4122 107.4881 89.2947 111.6982 114.7706 106.539 114.7254 116.4657 87.4893 114.4938 113.4429 117.6083 115.4325 107.5456 95.0126 131.7844 131.7779 103.2771 108.0883 108.9517 119.1969 107.2197 109.638 119.227 119.4572 121.191 119.1351 120.6394 120.1951 119.132 120.0599 120.8049 120.0461 119.6586 120.2896 120.1104 119.6393 120.2503 120.3536 119.8028 119.8384 95.7407 91.469 89.631 92.4848 89.2935 89.3597 87.5383 90.532 87.9346 90.4496 87.0899 88.1728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 A60 A61 A62 A63 2 25 26 2 25 26 24 24 24 24 24 24 29 27 28 29 27 28 25 2 2 25 2 2 -1 -1 -1 -2 -2 -2 183.279 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.3717 183.9538 180.6315 179.9601 180.9568 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4 4 4 5 5 5 6 6 6 2 2 5 5 6 6 1 1 1 10 10 10 24 24 24 1 1 1 3 3 3 24 24 24 1 1 1 1 3 3 3 3 10 10 10 10 2 2 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 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 2 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 24 24 24 24 24 24 24 24 24 24 24 24 4 4 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 24 3 10 24 3 10 24 3 9 3 9 3 9 4 7 8 4 7 8 4 7 8 11 12 13 11 12 13 11 12 13 25 26 27 28 25 26 27 28 25 26 27 28 1 9 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 5.5921 -101.9557 122.6576 124.4233 16.8755 -118.5112 -111.215 141.2372 5.8505 -5.8994 161.3422 -122.6127 44.6289 109.3451 -83.4133 -5.5944 -124.9197 111.1185 106.8662 -12.4591 -136.4209 -122.7006 117.9741 -5.9877 41.5826 168.7639 -72.16 -54.4067 72.7747 -168.1493 176.1559 -56.6628 62.4133 130.9653 41.5279 -48.9948 -139.4289 -127.6402 142.9224 52.3997 -38.0343 -2.2365 -91.6739 177.8034 87.3693 5.8842 -161.3587 122.3323 -44.9106 -108.9565 83.8006 78.3239 -105.6882 -32.8158 143.1721 -163.5715 12.4163 177.9633 -0.0346 2.0472 -175.9507 -177.3565 1.9966 -1.4497 177.9035 -1.0519 179.8117 176.9552 -2.1812 -0.142 179.7285 -179.4901 0.3803 -0.5075 -179.6716 178.6234 -0.5407 1.1142 -179.722 -178.7554 0.4084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00233 0.00320 0.00546 0.01354 0.01592 0.01689 0.01794 0.01824 0.02109 0.02421 0.02600 0.02801 0.02932 0.02938 0.03211 0.04048 0.04314 0.04393 0.04833 0.05447 0.05681 0.05941 0.06798 0.07999 0.08708 0.09858 0.10211 0.10687 0.11001 0.11295 0.11371 0.11696 0.11932 0.12452 0.12713 0.13910 0.15059 0.15685 0.16699 0.17240 0.17417 0.19258 0.19436 0.19532 0.20297 0.20683 0.20917 0.22096 0.22402 0.22986 0.25325 0.25545 0.26469 0.27996 0.28435 0.29183 0.30598 0.31458 0.31757 0.33673 0.33992 0.34570 0.35229 0.35305 0.36451 0.36491 0.36670 0.37250 0.37424 0.37547 0.42201 0.42312 0.42823 0.42903 0.46494 0.48223 0.48308 0.52419 0.66600 0.68016 Angle between quadratic step and forces= 75.94 degrees. 1 2 0.00076486 0.00000027 0.00000018 0.00000004 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 R26 R27 R28 R29 R30 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.95139 2.81706 2.05959 2.06053 2.95930 3.48393 3.52957 2.81619 2.06359 2.06067 2.03703 2.71451 2.70675 3.34080 2.62653 2.62254 2.61604 2.04169 2.61581 2.04128 2.62193 2.04420 2.62178 2.04421 2.04537 2.99444 3.01432 3.01594 3.00192 2.99886 1.52939 2.00294 1.98521 2.04301 2.01432 1.87602 1.55849 1.94950 2.00312 1.85946 2.00234 2.03271 1.52698 1.99829 1.97995 2.05265 2.01468 1.87702 1.65828 2.30007 2.29996 1.80253 1.88650 1.90157 2.08038 1.87134 1.91354 2.08090 2.08492 2.11518 2.07930 2.10555 2.09780 2.07925 2.09544 2.10844 2.09520 2.08844 2.09945 2.09632 2.08810 2.09876 2.10057 2.09095 2.09157 1.67099 1.59644 1.56436 1.61416 1.55846 1.55962 1.52783 1.58008 1.53475 1.57864 1.52001 1.53891 3.19882 3.23535 3.21060 3.15262 3.14090 3.15829 0.09760 -1.77946 2.14078 2.17160 0.29453 -2.06841 -1.94107 2.46505 0.10211 -0.10296 2.81595 -2.14000 0.77892 1.90843 -1.45584 -0.09764 -2.18026 1.93938 1.86517 -0.21745 -2.38099 -2.14153 2.05904 -0.10450 0.72575 2.94549 -1.25943 -0.94958 1.27016 -2.93476 3.07450 -0.98895 1.08932 2.28578 0.72480 -0.85512 -2.43349 -2.22774 2.49447 0.91455 -0.66382 -0.03903 -1.60001 3.10325 1.52488 0.10270 -2.81624 2.13510 -0.78384 -1.90165 1.46260 1.36701 -1.84461 -0.57274 2.49882 -2.85486 0.21671 3.10605 -0.00060 0.03573 -3.07092 -3.09545 0.03485 -0.02530 3.10500 -0.01836 3.13831 3.08845 -0.03807 -0.00248 3.13685 -3.13269 0.00664 -0.00886 -3.13586 3.11757 -0.00944 0.01945 -3.13674 -3.11987 0.00713 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00004 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00002 0.00004 -0.00010 0.00006 -0.00004 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00008 -0.00002 -0.00006 -0.00003 0.00018 -0.00024 0.00028 -0.00018 -0.00002 -0.00003 -0.00007 0.00004 0.00004 0.00002 -0.00001 -0.00003 0.00019 -0.00027 0.00029 -0.00024 0.00004 0.00002 0.00011 0.00015 0.00004 0.00010 -0.00018 -0.00000 -0.00000 0.00003 -0.00008 0.00011 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00005 -0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00004 0.00003 -0.00000 0.00001 0.00004 -0.00001 -0.00004 -0.00002 -0.00000 -0.00000 0.00006 -0.00003 0.00001 -0.00005 0.00006 -0.00003 -0.00005 0.00030 0.00027 0.00032 0.00064 0.00061 0.00066 0.00055 0.00052 0.00057 -0.00032 0.00095 -0.00057 0.00070 -0.00064 0.00063 -0.00030 -0.00065 -0.00064 -0.00038 -0.00073 -0.00072 -0.00034 -0.00068 -0.00067 0.00035 0.00042 0.00041 0.00039 0.00046 0.00044 0.00033 0.00040 0.00038 0.00006 0.00005 0.00010 0.00010 0.00007 0.00006 0.00010 0.00010 0.00014 0.00013 0.00017 0.00018 0.00032 -0.00094 0.00059 -0.00068 0.00069 -0.00058 0.00075 0.00078 0.00078 0.00082 0.00077 0.00081 0.00013 0.00018 0.00009 0.00014 -0.00015 -0.00025 -0.00012 -0.00022 0.00001 0.00002 -0.00004 -0.00003 0.00005 -0.00002 0.00014 0.00008 -0.00008 -0.00005 -0.00009 -0.00006 0.00005 0.00002 0.00011 0.00008 0.00002 -0.00003 -0.00002 0.00002 0.00004 -0.00010 0.00006 -0.00004 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00008 -0.00002 -0.00006 -0.00003 0.00018 -0.00024 0.00028 -0.00018 -0.00002 -0.00003 -0.00007 0.00004 0.00004 0.00002 -0.00001 -0.00003 0.00019 -0.00027 0.00029 -0.00025 0.00004 0.00002 0.00011 0.00015 0.00004 0.00010 -0.00018 -0.00000 -0.00000 0.00003 -0.00008 0.00011 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00005 -0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00004 0.00003 -0.00000 0.00001 0.00004 -0.00001 -0.00004 -0.00002 -0.00000 -0.00000 0.00006 -0.00003 0.00001 -0.00005 0.00006 -0.00003 -0.00005 0.00030 0.00027 0.00032 0.00064 0.00061 0.00066 0.00055 0.00052 0.00057 -0.00032 0.00095 -0.00057 0.00070 -0.00064 0.00063 -0.00030 -0.00065 -0.00064 -0.00038 -0.00073 -0.00072 -0.00034 -0.00068 -0.00067 0.00035 0.00042 0.00041 0.00039 0.00046 0.00044 0.00033 0.00040 0.00038 0.00006 0.00005 0.00010 0.00010 0.00007 0.00006 0.00010 0.00010 0.00014 0.00013 0.00017 0.00018 0.00032 -0.00094 0.00059 -0.00068 0.00069 -0.00058 0.00075 0.00078 0.00078 0.00082 0.00077 0.00081 0.00013 0.00018 0.00009 0.00014 -0.00015 -0.00025 -0.00012 -0.00022 0.00001 0.00002 -0.00004 -0.00003 0.00005 -0.00002 0.00014 0.00008 -0.00008 -0.00005 -0.00009 -0.00006 0.00005 0.00002 0.00011 0.00008 2.95140 2.81703 2.05957 2.06055 2.95934 3.48383 3.52963 2.81615 2.06357 2.06069 2.03701 2.71450 2.70673 3.34082 2.62652 2.62257 2.61605 2.04169 2.61580 2.04126 2.62191 2.04420 2.62179 2.04420 2.04536 2.99442 3.01431 3.01603 3.00190 2.99880 1.52936 2.00311 1.98496 2.04329 2.01415 1.87600 1.55846 1.94943 2.00317 1.85950 2.00236 2.03270 1.52694 1.99849 1.97968 2.05294 2.01443 1.87706 1.65831 2.30018 2.30011 1.80257 1.88659 1.90138 2.08037 1.87134 1.91357 2.08083 2.08503 2.11515 2.07932 2.10555 2.09779 2.07926 2.09549 2.10838 2.09521 2.08842 2.09946 2.09633 2.08808 2.09877 2.10055 2.09095 2.09159 1.67097 1.59639 1.56439 1.61416 1.55848 1.55966 1.52782 1.58004 1.53473 1.57864 1.52000 1.53897 3.19879 3.23536 3.21055 3.15268 3.14086 3.15824 0.09790 -1.77919 2.14110 2.17224 0.29515 -2.06775 -1.94051 2.46558 0.10268 -0.10329 2.81690 -2.14056 0.77962 1.90779 -1.45521 -0.09795 -2.18091 1.93875 1.86478 -0.21818 -2.38171 -2.14187 2.05835 -0.10518 0.72610 2.94591 -1.25902 -0.94919 1.27062 -2.93431 3.07483 -0.98855 1.08970 2.28584 0.72485 -0.85502 -2.43339 -2.22768 2.49452 0.91465 -0.66372 -0.03889 -1.59988 3.10343 1.52506 0.10302 -2.81718 2.13569 -0.78451 -1.90096 1.46202 1.36776 -1.84383 -0.57196 2.49964 -2.85409 0.21751 3.10618 -0.00042 0.03582 -3.07078 -3.09561 0.03460 -0.02542 3.10479 -0.01835 3.13833 3.08841 -0.03810 -0.00243 3.13684 -3.13255 0.00672 -0.00894 -3.13591 3.11748 -0.00950 0.01950 -3.13672 -3.11976 0.00721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.002635 0.000765 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.186465e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0238347991 PCM UFF Total charges None Matrix inversion DiethylEther 4.240000 1.829527 0.000000 1.561807 0.000000 2.198037 1.565994 0.000000 1.490726 2.113944 1.490263 0.000000 1.089888 2.247868 3.029783 2.210920 0.000000 1.090388 2.235978 2.916491 2.192322 1.758138 0.000000 3.033335 2.250065 1.092007 2.218490 3.639712 3.901102 0.000000 2.913482 2.236106 1.090461 2.192203 3.895499 3.324844 1.760552 0.000000 2.350687 3.171130 2.350193 1.077949 2.791658 2.932628 2.801663 2.934270 0.000000 2.822635 1.843615 2.737695 3.312060 2.821089 3.713815 2.674106 3.613851 4.150136 0.000000 2.931382 2.584326 2.936978 3.069844 2.651190 3.988815 2.661695 3.994713 3.583675 1.436459 0.000000 4.006018 2.662769 3.220610 4.249042 4.198493 4.828406 2.860965 3.834353 5.095246 1.432351 2.474349 0.000000 3.519382 2.939613 4.261741 4.528314 3.138924 4.137097 4.401118 5.081975 5.360718 1.767873 2.586957 2.622793 0.000000 3.568909 3.595733 4.881374 4.717536 2.818108 4.088662 5.125692 5.785695 5.390490 2.730701 2.967075 3.873346 1.389901 0.000000 4.693529 3.864858 5.218580 5.713214 4.438507 5.180529 5.314036 5.888105 6.616598 2.732108 3.777044 2.948066 1.387791 2.419856 0.000000 4.755994 4.839080 6.209053 6.010005 3.974450 5.082478 6.490588 7.064458 6.667653 4.017348 4.313125 4.997974 2.392036 1.384351 2.783043 0.000000 3.109558 3.521157 4.592337 4.145094 2.157098 3.705540 4.853247 5.567544 4.657406 2.869997 2.639749 4.204684 2.151681 1.080417 3.398051 2.142012 0.000000 5.648790 5.044851 6.478572 6.818264 5.246322 5.997633 6.640083 7.151685 7.689856 4.017604 4.900152 4.322740 2.390073 2.781723 1.384229 2.407365 3.861174 0.000000 5.092505 3.972739 5.189651 5.947862 5.033651 5.603706 5.186716 5.732931 6.897109 2.863099 4.078119 2.542378 2.143500 3.394849 1.080198 3.863085 4.285013 2.148113 0.000000 5.669864 5.443348 6.897154 6.940816 5.053364 5.948958 7.140948 7.660326 7.709033 4.522921 5.116961 5.177399 2.755873 2.401023 2.401625 1.387467 3.381066 1.387388 3.385720 0.000000 5.205001 5.562808 6.868965 6.458333 4.301680 5.450790 7.192462 7.751201 6.996758 4.867900 4.945229 5.957048 3.373564 2.137435 3.864726 1.081743 2.463289 3.388293 4.944707 2.146914 0.000000 6.604029 5.878841 7.298385 7.755921 6.274147 6.909467 7.431606 7.892090 8.663932 4.868712 5.838210 4.929181 3.371348 3.863383 2.137123 3.388063 4.942570 1.081747 2.472419 2.146431 4.282515 0.000000 6.637125 6.482067 7.954004 7.949044 5.986961 6.833987 8.219780 8.701942 8.696613 5.605220 6.164373 6.227963 3.838232 3.380218 3.380834 2.142278 4.273143 2.142585 4.279412 1.082363 2.471040 2.470896 0.000000 2.893485 1.867770 2.896155 3.609893 3.647286 2.872637 3.645160 2.870068 4.676378 3.155425 4.295397 3.447642 3.683156 4.498582 4.057287 5.436429 4.746100 5.086238 3.948291 5.684835 6.237836 5.687425 6.619335 0.000000 3.822871 2.567405 3.799676 4.655146 4.256558 4.024058 4.213826 3.984845 5.726216 2.849550 4.251215 2.781147 2.949760 4.058437 2.832039 4.830449 4.629313 3.869818 2.507779 4.748713 5.790075 4.318715 5.668173 1.584587 0.000000 2.781572 2.487106 3.841564 4.005364 3.219089 2.414196 4.684539 4.050800 5.002744 3.588145 4.599290 4.296520 3.435667 3.834639 3.862155 4.515872 4.111821 4.548060 4.126898 4.829807 5.176589 5.225346 5.655482 1.595109 2.234491 0.000000 2.810269 2.448936 2.848292 3.216253 3.802190 2.416812 3.846799 2.476962 4.139187 4.208629 5.014798 4.673974 4.924609 5.477287 5.522224 6.458087 5.459975 6.503465 5.509608 6.912393 7.096581 7.169098 7.819837 1.595968 3.177062 2.266884 0.000000 3.829134 2.503861 2.775343 3.985291 4.689943 4.024596 3.229455 2.372993 4.979706 3.551084 4.651979 3.280453 4.553312 5.595747 4.812318 6.643305 5.821690 6.007053 4.381719 6.816777 7.519708 6.497856 7.791726 1.588549 2.231176 3.181651 2.260617 0.000000 4.321545 3.453243 4.333716 5.047689 5.063504 4.018935 5.074347 4.032047 6.079310 4.614969 5.843956 4.679572 4.861798 5.677754 4.882837 6.376403 6.064179 5.692925 4.646129 6.378439 7.175830 6.066608 7.176646 1.586929 2.193911 2.209131 2.192783 2.209314 0.000000 0.5215857 0.3029759 0.2547653 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= 745 745 745 745 745 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -1833.08964079543 -1833.08964080 1 0.7552 1.827578086540e+03 -8.670666602354e+03 2.841935797314e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40264131049 LenY= 40263558757 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. 0.7552 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8769 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.05D-13 1.11D-09 XBig12= 1.44D+02 3.63D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.05D-13 1.11D-09 XBig12= 1.70D+01 3.60D-01. 87 vectors produced by pass 2 Test12= 1.05D-13 1.11D-09 XBig12= 4.30D-01 6.98D-02. 87 vectors produced by pass 3 Test12= 1.05D-13 1.11D-09 XBig12= 7.83D-03 6.71D-03. 87 vectors produced by pass 4 Test12= 1.05D-13 1.11D-09 XBig12= 1.19D-04 8.03D-04. 87 vectors produced by pass 5 Test12= 1.05D-13 1.11D-09 XBig12= 1.57D-06 9.82D-05. 87 vectors produced by pass 6 Test12= 1.05D-13 1.11D-09 XBig12= 1.67D-08 9.63D-06. 78 vectors produced by pass 7 Test12= 1.05D-13 1.11D-09 XBig12= 1.80D-10 1.12D-06. 20 vectors produced by pass 8 Test12= 1.05D-13 1.11D-09 XBig12= 1.86D-12 9.86D-08. 3 vectors produced by pass 9 Test12= 1.05D-13 1.11D-09 XBig12= 3.74D-14 1.59D-08. 3 vectors produced by pass 10 Test12= 1.05D-13 1.11D-09 XBig12= 1.29D-15 3.35D-09. 3 vectors produced by pass 11 Test12= 1.05D-13 1.11D-09 XBig12= 1.37D-15 3.28D-09. 3 vectors produced by pass 12 Test12= 1.05D-13 1.11D-09 XBig12= 2.05D-15 4.55D-09. 2 vectors produced by pass 13 Test12= 1.05D-13 1.11D-09 XBig12= 8.33D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 721 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.29 Bohr**3. 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