Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 30-Jul-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 29 29 81 82 324 (5D, 7F) def2SVP 81 81 C1[X(C10H10F5O2S2)] C1[X(C10H10F5O2S2)] UwB97XD def2SVP FOpt #p opt=(Calcfc,gdiis) freq scrf=(solvent=diethylether) def2svpwb97xd 311.22781599999985 0 2 AuxInfo=1/0/N:19,15,17,13,14,1,3,12,2,4,24,25,26,27,28,10,11,9,23/E:(2,3)(4,5)(6,7)(11,12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,16.1,17.1/rA:29CC3CCHHHHSO1O1C3C3C3C3HC3HC3HHHSFFFFFH/rB:s1;s2;s1s3;s1;s1;s3;s3;s2;s9;s9;s9;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s4;s23;s23;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/BCB/wB97XD/Useful/IM1_conf2.log mem=300GB chk=IM1_conf2.chk #p opt=(Calcfc,gdiis) freq scrf=(solvent=diethylether) def2svp wb97xd 1/10=4,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=8,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=8/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=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//1,2,3,16 1/18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 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 32 16 16 12 12 12 12 1 12 1 12 1 1 1 32 19 19 19 19 19 1 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 0 1 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 3 3 3 4 4 9 9 9 12 12 13 13 14 14 15 15 17 17 19 23 23 23 23 23 2 4 5 6 3 9 4 7 8 23 29 10 11 12 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 1.492 1.5439 1.1021 1.1007 1.492 1.7369 1.5439 1.1021 1.1007 1.8212 1.0953 1.4638 1.4638 1.7762 1.3958 1.3957 1.3924 1.0918 1.3924 1.0918 1.3961 1.0921 1.3962 1.0921 1.0924 1.6167 1.6137 1.6139 1.6137 1.6057 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 2 2 2 4 4 7 1 1 1 3 3 23 2 2 2 10 10 11 9 9 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 4 4 4 4 24 24 24 25 25 26 26 27 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 4 5 6 5 6 6 3 9 9 4 7 8 7 8 8 3 23 29 23 29 29 10 11 12 11 12 12 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 26 27 25 27 28 26 28 27 28 28 85.7514 112.9341 118.1657 114.1742 116.1308 108.4514 95.2803 131.4132 131.3708 85.7521 112.9338 118.1662 114.1746 116.133 108.4488 91.1333 117.534 112.93 117.5344 112.9355 104.8559 107.1613 107.1482 103.5531 121.3037 108.1446 108.1434 119.0181 119.0218 121.9541 118.6861 119.7714 121.5349 118.6853 119.7736 121.5335 120.0703 119.7894 120.1384 120.0714 119.7889 120.1378 120.5292 119.7351 119.7343 91.7418 92.1734 92.8956 92.1682 90.3144 90.3148 87.6124 89.51 87.8347 89.5102 87.7502 87.8326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 24 25 4 24 25 23 23 23 23 23 23 28 26 27 28 26 27 24 4 4 24 4 4 -1 -1 -1 -2 -2 -2 179.3542 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.6374 184.3415 179.9963 179.9999 179.2379 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 4 4 5 5 6 6 2 2 2 5 5 5 6 6 6 1 1 1 9 9 9 1 1 1 3 3 3 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 29 29 29 29 2 2 10 10 11 11 9 9 14 14 9 9 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 23 23 23 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 3 9 3 9 3 9 3 23 29 3 23 29 3 23 29 4 7 8 4 7 8 10 11 12 10 11 12 1 23 29 1 23 29 1 23 29 24 25 26 27 24 25 26 27 24 25 26 27 13 14 13 14 13 14 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 -11.116 154.0256 103.3689 -91.4895 -128.5792 36.5624 10.6936 132.8169 -104.8743 -102.5699 19.5534 141.8621 130.0845 -107.7922 14.5166 11.1162 -103.3694 128.5825 -154.0353 91.4791 -36.569 -159.0504 -27.4164 86.7633 1.0572 132.6912 -113.1291 -10.6935 -132.8165 104.8695 102.57 -19.553 -141.867 -130.0859 107.7911 -14.5229 -53.63 -144.0109 126.3701 36.7512 53.6436 -36.7373 -126.3564 144.0247 -179.9894 89.6297 0.0107 -89.6082 89.5475 -89.5764 -23.9304 156.9457 -156.9899 23.8862 -178.4833 2.5057 0.6137 -178.3973 178.4838 -2.5096 -0.6132 178.3934 -0.1346 -179.6414 178.8582 -0.6486 0.1336 179.6399 -178.8548 0.6516 -0.3295 -179.9037 179.1755 -0.3987 0.33 179.9042 -179.1746 0.3996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 343 A 324 A 569 343 1966.4174165859 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 19 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00186 0.00228 0.00364 0.00410 0.01271 0.01535 0.01825 0.01846 0.02115 0.02484 0.02649 0.02850 0.02870 0.03039 0.03042 0.03063 0.03912 0.04179 0.04656 0.04997 0.05321 0.05442 0.05720 0.06565 0.07725 0.10529 0.10637 0.10800 0.11030 0.11236 0.11318 0.11639 0.11747 0.12268 0.12421 0.16119 0.16138 0.16785 0.17010 0.17400 0.17871 0.18379 0.19342 0.19459 0.19619 0.20026 0.20849 0.21248 0.21695 0.23446 0.25967 0.26214 0.27553 0.28469 0.29162 0.29409 0.30754 0.33508 0.33826 0.33980 0.34160 0.34244 0.34633 0.34740 0.36001 0.36471 0.36495 0.36653 0.36809 0.36885 0.41145 0.41357 0.41555 0.43124 0.43628 0.49167 0.49255 0.52927 0.64164 0.64509 1 2 0.00033634 0.00000004 0.00000279 0.00000279 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 2.82600 2.92447 2.08231 2.07843 2.82599 3.29838 2.92446 2.08231 2.07843 3.45774 2.06762 2.75976 2.75976 3.36752 2.63746 2.63745 2.63210 2.06254 2.63211 2.06253 2.63792 2.06265 2.63791 2.06265 2.06329 3.05941 3.04997 3.04781 3.04996 3.03652 1.50556 1.97771 2.04929 1.99900 2.02045 1.89226 1.65963 2.26989 2.26989 1.50556 1.97765 2.04931 1.99900 2.02046 1.89227 1.58743 2.04211 1.98402 2.04209 1.98403 1.82748 1.87504 1.87505 1.78670 2.11322 1.89318 1.89317 2.07803 2.07804 2.12643 2.07278 2.09462 2.11572 2.07279 2.09458 2.11574 2.09559 2.09029 2.09729 2.09559 2.09029 2.09730 2.10315 2.09001 2.09001 1.60196 1.61028 1.62193 1.61030 1.57625 1.57624 1.52724 1.56211 1.53138 1.56210 1.53205 1.53139 3.12920 3.22389 3.22058 3.14161 3.14160 3.12822 -0.16100 -2.89720 1.84872 -0.88747 -2.20619 1.34080 0.15494 2.27041 -1.87796 -1.83411 0.28136 2.41617 2.22732 -1.94039 0.19443 0.16100 -1.84872 2.20622 2.89720 0.88748 -1.34077 -2.99009 -0.69085 1.30112 0.69043 2.98967 -1.30155 -0.15494 -2.27044 1.87795 1.83405 -0.28145 -2.41625 -2.22736 1.94033 -0.19447 -0.92771 -2.50520 2.21387 0.64977 0.92755 -0.64994 -2.21405 2.50503 3.14151 1.56402 -0.00009 -1.56419 1.55091 -1.55164 -0.42771 2.75292 -2.75365 0.42699 -3.09305 0.06164 0.00837 -3.12012 3.09306 -0.06163 -0.00837 3.12013 -0.00133 -3.13758 3.12701 -0.00924 0.00131 3.13757 -3.12702 0.00924 -0.00554 3.14078 3.13069 -0.00618 0.00554 -3.14077 -3.13069 0.00618 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00001 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 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00000 0.00004 0.00009 0.00009 -0.00001 0.00006 -0.00003 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -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 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00011 -0.00032 0.00013 -0.00030 0.00013 -0.00030 -0.00010 -0.00010 -0.00012 -0.00013 -0.00013 -0.00015 -0.00013 -0.00013 -0.00015 -0.00011 -0.00014 -0.00016 0.00031 0.00027 0.00026 0.00046 0.00045 0.00046 -0.00008 -0.00010 -0.00008 0.00010 0.00012 0.00012 0.00017 0.00018 0.00019 0.00015 0.00017 0.00018 0.00005 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 0.00006 0.00005 0.00006 0.00006 0.00006 0.00015 0.00011 0.00015 0.00011 0.00016 0.00012 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -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 -0.00001 -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 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00010 -0.00032 0.00014 -0.00029 0.00014 -0.00029 -0.00010 -0.00010 -0.00012 -0.00013 -0.00013 -0.00014 -0.00013 -0.00013 -0.00014 -0.00010 -0.00014 -0.00016 0.00033 0.00029 0.00027 0.00047 0.00045 0.00046 -0.00010 -0.00011 -0.00010 0.00010 0.00012 0.00012 0.00017 0.00019 0.00019 0.00015 0.00017 0.00017 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00006 0.00005 0.00015 0.00012 0.00015 0.00011 0.00016 0.00012 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 -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 -0.00000 -0.00000 2.82598 2.92448 2.08230 2.07843 2.82598 3.29836 2.92448 2.08231 2.07843 3.45774 2.06761 2.75976 2.75976 3.36753 2.63746 2.63745 2.63210 2.06253 2.63211 2.06253 2.63791 2.06265 2.63791 2.06265 2.06329 3.05941 3.04997 3.04782 3.04997 3.03652 1.50556 1.97773 2.04927 1.99903 2.02042 1.89226 1.65966 2.26997 2.26995 1.50556 1.97771 2.04928 1.99903 2.02043 1.89226 1.58744 2.04210 1.98403 2.04209 1.98403 1.82748 1.87503 1.87504 1.78675 2.11322 1.89317 1.89317 2.07803 2.07804 2.12643 2.07278 2.09460 2.11572 2.07278 2.09459 2.11574 2.09559 2.09029 2.09729 2.09559 2.09029 2.09730 2.10315 2.09001 2.09002 1.60197 1.61029 1.62193 1.61030 1.57625 1.57624 1.52724 1.56210 1.53138 1.56210 1.53205 1.53139 3.12921 3.22390 3.22059 3.14160 3.14160 3.12821 -0.16090 -2.89752 1.84886 -0.88776 -2.20605 1.34051 0.15483 2.27031 -1.87808 -1.83424 0.28123 2.41603 2.22719 -1.94052 0.19428 0.16090 -1.84886 2.20606 2.89752 0.88777 -1.34050 -2.98962 -0.69040 1.30159 0.69034 2.98956 -1.30164 -0.15483 -2.27032 1.87807 1.83422 -0.28127 -2.41606 -2.22720 1.94050 -0.19430 -0.92766 -2.50515 2.21392 0.64982 0.92760 -0.64989 -2.21399 2.50509 3.14156 1.56407 -0.00003 -1.56414 1.55106 -1.55152 -0.42756 2.75303 -2.75349 0.42711 -3.09308 0.06161 0.00838 -3.12012 3.09309 -0.06160 -0.00837 3.12012 -0.00133 -3.13758 3.12700 -0.00925 0.00132 3.13757 -3.12701 0.00924 -0.00553 3.14078 3.13069 -0.00618 0.00554 -3.14078 -3.13069 0.00618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001422 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.213899e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 3 3 3 4 4 9 9 9 12 12 13 13 14 14 15 15 17 17 19 23 23 23 23 23 2 4 5 6 3 9 4 7 8 23 29 10 11 12 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 1.4955 1.5476 1.1019 1.0999 1.4955 1.7454 1.5476 1.1019 1.0999 1.8298 1.0941 1.4604 1.4604 1.782 1.3957 1.3957 1.3928 1.0914 1.3929 1.0914 1.3959 1.0915 1.3959 1.0915 1.0918 1.619 1.614 1.6128 1.614 1.6069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 2 4 4 7 1 1 1 3 3 23 2 2 2 10 10 11 9 9 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 4 4 4 4 24 24 24 25 25 26 26 27 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 4 5 6 5 6 6 3 9 9 4 7 8 7 8 8 3 23 29 23 29 29 10 11 12 11 12 12 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 26 27 25 27 28 26 28 27 28 28 86.2623 113.3145 117.4154 114.5343 115.763 108.4188 95.0896 130.0552 130.0549 86.2625 113.3109 117.417 114.5344 115.7641 108.4193 90.9529 117.0045 113.6757 117.003 113.6764 104.7071 107.4321 107.4324 102.3701 121.0786 108.4713 108.4709 119.0624 119.0627 121.8357 118.7614 120.0127 121.2216 118.7619 120.0108 121.223 120.0687 119.7647 120.1658 120.0684 119.7647 120.1662 120.5015 119.7489 119.749 91.7857 92.2623 92.9298 92.2635 90.3126 90.3119 87.5045 89.5022 87.7418 89.5017 87.78 87.7423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 24 25 4 24 23 23 23 23 23 28 26 27 28 26 24 4 4 24 4 -1 -1 -1 -2 -2 179.2902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.7156 184.5257 180.0008 180.0006 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 4 4 5 5 6 6 2 2 2 5 5 5 6 6 6 1 1 1 9 9 9 1 1 1 3 3 3 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 29 29 29 29 2 2 10 10 11 11 9 9 14 14 9 9 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 23 23 23 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 3 9 3 9 3 9 3 23 29 3 23 29 3 23 29 4 7 8 4 7 8 10 11 12 10 11 12 1 23 29 1 23 29 1 23 29 24 25 26 27 24 25 26 27 24 25 26 27 13 14 13 14 13 14 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 -9.2246 -165.9971 105.924 -50.8484 -126.4054 76.8222 8.8772 130.0851 -107.5992 -105.087 16.1209 138.4366 127.6161 -111.176 11.1398 9.2246 -105.9237 126.407 165.9972 50.8489 -76.8204 -171.3193 -39.5828 74.5488 39.5588 171.2954 -74.5731 -8.8772 -130.0864 107.5986 105.0831 -16.1261 -138.4411 -127.6182 111.1726 -11.1424 -53.1539 -143.5375 126.8455 37.229 53.145 -37.2386 -126.8556 143.5279 179.9954 89.6119 -0.0052 -89.6217 88.8606 -88.9024 -24.5062 157.7308 -157.7725 24.4645 -177.2186 3.5317 0.4798 -178.7699 177.219 -3.5314 -0.4794 178.7702 -0.0761 -179.7699 179.1642 -0.5296 0.0752 179.7694 -179.1649 0.5293 -0.3171 179.9534 179.3754 -0.3541 0.3176 -179.9529 -179.3754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0200907817 PCM UFF Total charges None Matrix inversion 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:19,15,17,13,14,1,3,12,2,4,24,25,26,27,28,10,11,9,23/E:(2,3)(4,5)(6,7)(11,12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,16.1,17.1/rA:29CC3CCHHHHSO1O1C3C3C3C3HC3HC3HHHSFFFFFH/rB:s1;s2;s1s3;s1;s1;s3;s3;s2;s9;s9;s9;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s4;s23;s23;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.491957 0.000000 2.204900 1.491960 0.000000 1.543918 2.065991 1.543895 0.000000 1.102069 2.172998 2.858808 2.234237 0.000000 1.100681 2.233319 3.092564 2.256558 1.787148 0.000000 2.858817 2.173004 1.102078 2.234227 3.155809 3.892116 0.000000 3.092591 2.233331 1.100683 2.256565 3.892124 3.788169 1.787128 0.000000 2.944712 1.736947 2.944227 3.749263 3.496124 3.255221 3.495537 3.254463 0.000000 4.011195 2.580690 3.167323 4.360776 4.659848 4.426431 3.611631 3.030781 1.463760 0.000000 3.222826 2.580479 3.909629 4.268606 3.840692 3.018533 4.664988 4.186607 1.463767 2.551801 0.000000 3.724992 2.760037 3.950825 4.752126 3.757974 4.173335 4.074720 4.516053 1.776185 2.629968 2.629954 0.000000 4.656781 3.534080 4.340847 5.412633 4.611386 5.304280 4.146827 4.821954 2.740094 2.963727 3.874598 1.395751 0.000000 4.029334 3.534416 4.886010 5.342522 3.822337 4.256007 5.053870 5.588849 2.740136 3.874495 2.963597 1.395739 2.440950 0.000000 5.643705 4.718434 5.514710 6.483191 5.366753 6.290911 5.171244 6.091158 4.032089 4.342678 5.004615 2.398488 1.392425 2.803088 0.000000 4.898919 3.583737 4.072826 5.367522 5.012711 5.626657 3.810427 4.350356 2.864693 2.558711 4.188158 2.157164 1.091764 3.421699 2.172782 0.000000 5.141768 4.718681 5.950506 6.425168 4.710831 5.442498 5.918731 6.710648 4.032110 5.004514 4.342598 2.398469 2.803065 1.392426 2.424625 3.894439 0.000000 3.792205 3.584393 5.046450 5.242161 3.658237 3.737878 5.408279 5.746113 2.864809 4.188024 2.558479 2.157176 3.421714 1.091763 3.894460 4.308210 2.172766 0.000000 5.845893 5.205520 6.214609 6.924720 5.405369 6.346006 5.965115 6.921810 4.537928 5.190338 5.190356 2.762007 2.415832 2.415846 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8.571488 1.612833 3.229069 2.271764 0.000000 2.775093 4.035082 3.849466 2.487203 2.498452 3.152900 4.079695 4.689489 5.511597 6.564159 5.906610 5.535232 6.129804 5.451415 6.590016 6.530140 5.968411 5.362327 6.511450 7.287657 6.262605 7.158196 1.613972 2.292253 3.225356 2.271752 0.000000 4.359068 5.147058 4.359024 3.436545 4.139287 5.039540 4.139234 5.039464 6.607991 7.381604 7.381874 6.339662 6.458806 6.459971 6.674156 6.710124 6.675288 6.712096 6.775060 7.070834 7.072733 7.235269 1.606855 2.230810 2.232157 2.232136 2.232164 0.000000 2.225299 2.775820 2.225305 1.094135 3.080186 2.472577 3.080211 2.472608 4.506487 5.083448 5.083409 5.338916 5.879683 5.880293 6.837772 5.835742 6.838303 5.836803 7.264565 7.473725 7.474584 8.158365 2.358317 3.438079 2.900343 2.258573 2.900467 3.867590 0.000000 C10H10F5O2S2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.22781599999985 AuxInfo=1/0/N:19,15,17,13,14,1,3,12,2,4,24,25,26,27,28,10,11,9,23/E:(2,3)(4,5)(6,7)(11,12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,16.1,17.1/rA:29CC3CCHHHHSO1O1C3C3C3C3HC3HC3HHHSFFFFFH/rB:s1;s2;s1s3;s1;s1;s3;s3;s2;s9;s9;s9;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s4;s23;s23;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5249944 0.2088886 0.1793054 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= 340 340 340 340 340 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 342 342 342 342 342 MxSgAt= 29 MxSgA2= 29. 1 0.7563 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 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. Keep R1 and R2 ints in memory in canonical form, NReq=5604084004. 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= 52650 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 4.39D-14 1.11D-09 XBig12= 3.39D-01 1.03D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.39D-14 1.11D-09 XBig12= 3.21D-02 4.52D-02. 84 vectors produced by pass 2 Test12= 4.39D-14 1.11D-09 XBig12= 1.23D-03 9.20D-03. 84 vectors produced by pass 3 Test12= 4.39D-14 1.11D-09 XBig12= 2.16D-05 6.63D-04. 84 vectors produced by pass 4 Test12= 4.39D-14 1.11D-09 XBig12= 3.83D-07 6.71D-05. 84 vectors produced by pass 5 Test12= 4.39D-14 1.11D-09 XBig12= 6.07D-09 7.86D-06. 84 vectors produced by pass 6 Test12= 4.39D-14 1.11D-09 XBig12= 6.96D-11 6.78D-07. 70 vectors produced by pass 7 Test12= 4.39D-14 1.11D-09 XBig12= 6.73D-13 6.80D-08. 21 vectors produced by pass 8 Test12= 4.39D-14 1.11D-09 XBig12= 6.06D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 679 with 90 vectors. 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0.7562 0.7562 0.7562 0.7562 0.7562 open 1 1 1 -1831.52621249087 -1831.52621379731 -0.000001306440 -1831.52621387913 -0.000000081822 -1831.52621388305 -0.000000003922 -1831.52621388465 -0.000000001595 -1831.52621388478 -0.000000000135 -1831.52621388480 -0.000000000018 -1831.52621388484 -0.000000000038 -1831.52621388 8 0.7562 1.821586926654e+03 -8.354157363423e+03 2.686271513039e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40265061549 LenY= 40264943459 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. 0.7562 (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 S O O C C C C H C H C H H H S F F F F F H 13 13 13 13 1 1 1 1 33 17 17 13 13 13 13 1 13 1 13 1 1 1 33 19 19 19 19 19 1 -0.03430 0.24403 -0.03430 0.00458 0.01999 0.01656 0.01999 0.01656 -0.03563 0.00229 0.00230 0.01530 0.00579 0.00579 -0.00373 -0.00022 -0.00373 -0.00022 0.00572 0.00026 0.00026 -0.00045 -0.00675 0.00139 0.00057 -0.00019 0.00058 -0.00001 -0.00058 -38.55802 274.33511 -38.55661 5.15042 89.35425 74.03543 89.36218 74.03263 -12.23694 -1.38844 -1.39157 17.19543 6.50539 6.50980 -4.19824 -0.97847 -4.19598 -0.97797 6.43325 1.15296 1.15327 -2.01268 -2.31865 5.84294 2.41743 -0.79870 2.42041 -0.04187 -2.58512 -13.75846 97.88959 -13.75796 1.83780 31.88382 26.41768 31.88665 26.41668 -4.36645 -0.49543 -0.49655 6.13576 2.32129 2.32286 -1.49804 -0.34914 -1.49723 -0.34896 2.29554 0.41141 0.41152 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1831.5262139 0.75616 0. 0.750032 8.081E-9 1.689E-6 -23.6414539,17.7604793,5.8809747,2.2681366,1.6095595,1.9317166 C01 [X(C10H10F5O2S2)] 0.9763032 -0.7428505 -0.1653376 -0.000003320 0.000004197 -0.000002824 0.000007099 -0.000004803 -0.000002679 -0.000004640 -0.000002679 0.000004381 -0.000001212 0.000000615 0.000000379 -0.000002000 -0.000000735 0.000000648 0.000000419 -0.000000250 0.000000056 0.000001149 0.000004327 0.000001650 -0.000000503 0.000000308 -0.000000051 0.000001250 0.000002256 -0.000002156 0.000000315 0.000000256 0.000002468 -0.000000355 -0.000001279 -0.000000205 0.000000430 -0.000001175 0.000000065 -0.000000785 -0.000001889 0.000000114 -0.000000274 0.000000001 -0.000000102 0.000000648 -0.000000397 -0.000000497 -0.000001175 -0.000000517 -0.000002806 0.000000316 0.000000603 0.000000264 0.000000393 0.000000128 0.000000078 0.000000498 -0.000000535 0.000001077 0.000000585 0.000000239 0.000000260 0.000000540 0.000000020 -0.000000016 0.000000493 -0.000000036 0.000000146 0.000000258 -0.000000612 -0.000001306 0.000000906 -0.000000850 -0.000000239 -0.000000793 0.000000388 0.000000684 -0.000000039 0.000000551 0.000001466 0.000000519 0.000000723 -0.000001410 -0.000000496 0.000001118 -0.000000704 -0.000000225 0.000000026 0.000001259 311.22781599999985 AuxInfo=1/0/N:19,15,17,13,14,1,3,12,2,4,24,25,26,27,28,10,11,9,23/E:(2,3)(4,5)(6,7)(11,12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,16.1,17.1/rA:29CC3CCHHHHSO1O1C3C3C3C3HC3HC3HHHSFFFFFH/rB:s1;s2;s1s3;s1;s1;s3;s3;s2;s9;s9;s9;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s4;s23;s23;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 81 C1[X(C10H10F5O2S2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 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:19,15,17,13,14,1,3,12,2,4,24,25,26,27,28,10,11,9,23/E:(2,3)(4,5)(6,7)(11,12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,16.1,17.1/rA:29CC3CCHHHHSO1O1C3C3C3C3HC3HC3HHHSFFFFFH/rB:s1;s2;s1s3;s1;s1;s3;s3;s2;s9;s9;s9;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s4;s23;s23;s23;s23;s23;s4;/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 32 16 16 12 12 12 12 1 12 1 12 1 1 1 32 19 19 19 19 19 1 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "IM1_conf2.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 3 3 3 4 4 9 9 9 12 12 13 13 14 14 15 15 17 17 19 23 23 23 23 23 2 4 5 6 3 9 4 7 8 23 29 10 11 12 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 1.4955 1.5476 1.1019 1.0999 1.4955 1.7454 1.5476 1.1019 1.0999 1.8298 1.0941 1.4604 1.4604 1.782 1.3957 1.3957 1.3928 1.0914 1.3929 1.0914 1.3959 1.0915 1.3959 1.0915 1.0918 1.619 1.614 1.6128 1.614 1.6069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 2 2 2 4 4 7 1 1 1 3 3 23 2 2 2 10 10 11 9 9 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 4 4 4 4 24 24 24 25 25 26 26 27 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 4 5 6 5 6 6 3 9 9 4 7 8 7 8 8 3 23 29 23 29 29 10 11 12 11 12 12 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 26 27 25 27 28 26 28 27 28 28 86.2623 113.3145 117.4154 114.5343 115.763 108.4188 95.0896 130.0552 130.0549 86.2625 113.3109 117.417 114.5344 115.7641 108.4193 90.9529 117.0045 113.6757 117.003 113.6764 104.7071 107.4321 107.4324 102.3701 121.0786 108.4713 108.4709 119.0624 119.0627 121.8357 118.7614 120.0127 121.2216 118.7619 120.0108 121.223 120.0687 119.7647 120.1658 120.0684 119.7647 120.1662 120.5015 119.7489 119.749 91.7857 92.2623 92.9298 92.2635 90.3126 90.3119 87.5045 89.5022 87.7418 89.5017 87.78 87.7423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 24 25 4 24 25 23 23 23 23 23 23 28 26 27 28 26 27 24 4 4 24 4 4 -1 -1 -1 -2 -2 -2 179.2902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.7156 184.5257 180.0008 180.0006 179.2335 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 4 4 5 5 6 6 2 2 2 5 5 5 6 6 6 1 1 1 9 9 9 1 1 1 3 3 3 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 29 29 29 29 2 2 10 10 11 11 9 9 14 14 9 9 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 23 23 23 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 3 9 3 9 3 9 3 23 29 3 23 29 3 23 29 4 7 8 4 7 8 10 11 12 10 11 12 1 23 29 1 23 29 1 23 29 24 25 26 27 24 25 26 27 24 25 26 27 13 14 13 14 13 14 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 -9.2246 -165.9971 105.924 -50.8484 -126.4054 76.8222 8.8772 130.0851 -107.5992 -105.087 16.1209 138.4366 127.6161 -111.176 11.1398 9.2246 -105.9237 126.407 165.9972 50.8489 -76.8204 -171.3193 -39.5828 74.5488 39.5588 171.2954 -74.5731 -8.8772 -130.0864 107.5986 105.0831 -16.1261 -138.4411 -127.6182 111.1726 -11.1424 -53.1539 -143.5375 126.8455 37.229 53.145 -37.2386 -126.8556 143.5279 179.9954 89.6119 -0.0052 -89.6217 88.8606 -88.9024 -24.5062 157.7308 -157.7725 24.4645 -177.2186 3.5317 0.4798 -178.7699 177.219 -3.5314 -0.4794 178.7702 -0.0761 -179.7699 179.1642 -0.5296 0.0752 179.7694 -179.1649 0.5293 -0.3171 179.9534 179.3754 -0.3541 0.3176 -179.9529 -179.3754 0.354 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00177 0.00237 0.00373 0.00398 0.01222 0.01427 0.01822 0.01849 0.02125 0.02477 0.02654 0.02781 0.02839 0.03033 0.03034 0.03046 0.03923 0.04175 0.04549 0.04713 0.05306 0.05442 0.05661 0.07670 0.07796 0.10557 0.10615 0.10883 0.11113 0.11212 0.11471 0.11715 0.12179 0.12301 0.12385 0.16002 0.16059 0.16437 0.16578 0.16920 0.17675 0.18022 0.19415 0.19454 0.19732 0.19774 0.19899 0.20826 0.21101 0.22673 0.25000 0.25596 0.26047 0.28277 0.29063 0.29167 0.30355 0.33279 0.33617 0.33940 0.34155 0.34173 0.34727 0.34782 0.36173 0.36563 0.36570 0.36733 0.36793 0.36888 0.41166 0.41218 0.41434 0.43036 0.43510 0.49134 0.49149 0.52852 0.65375 0.65402 Angle between quadratic step and forces= 72.93 degrees. 1 2 0.00118040 0.00000039 0.00000021 0.00000003 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 2.82600 2.92447 2.08231 2.07843 2.82599 3.29838 2.92446 2.08231 2.07843 3.45774 2.06762 2.75976 2.75976 3.36752 2.63746 2.63745 2.63210 2.06254 2.63211 2.06253 2.63792 2.06265 2.63791 2.06265 2.06329 3.05941 3.04997 3.04781 3.04996 3.03652 1.50556 1.97771 2.04929 1.99900 2.02045 1.89226 1.65963 2.26989 2.26989 1.50556 1.97765 2.04931 1.99900 2.02046 1.89227 1.58743 2.04211 1.98402 2.04209 1.98403 1.82748 1.87504 1.87505 1.78670 2.11322 1.89318 1.89317 2.07803 2.07804 2.12643 2.07278 2.09462 2.11572 2.07279 2.09458 2.11574 2.09559 2.09029 2.09729 2.09559 2.09029 2.09730 2.10315 2.09001 2.09001 1.60196 1.61028 1.62193 1.61030 1.57625 1.57624 1.52724 1.56211 1.53138 1.56210 1.53205 1.53139 3.12920 3.22389 3.22058 3.14161 3.14160 3.12822 -0.16100 -2.89720 1.84872 -0.88747 -2.20619 1.34080 0.15494 2.27041 -1.87796 -1.83411 0.28136 2.41617 2.22732 -1.94039 0.19443 0.16100 -1.84872 2.20622 2.89720 0.88748 -1.34077 -2.99009 -0.69085 1.30112 0.69043 2.98967 -1.30155 -0.15494 -2.27044 1.87795 1.83405 -0.28145 -2.41625 -2.22736 1.94033 -0.19447 -0.92771 -2.50520 2.21387 0.64977 0.92755 -0.64994 -2.21405 2.50503 3.14151 1.56402 -0.00009 -1.56419 1.55091 -1.55164 -0.42771 2.75292 -2.75365 0.42699 -3.09305 0.06164 0.00837 -3.12012 3.09306 -0.06163 -0.00837 3.12013 -0.00133 -3.13758 3.12701 -0.00924 0.00131 3.13757 -3.12702 0.00924 -0.00554 3.14078 3.13069 -0.00618 0.00554 -3.14077 -3.13069 0.00618 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00003 0.00003 -0.00001 0.00003 0.00002 0.00005 0.00018 0.00019 -0.00005 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00004 0.00006 -0.00005 -0.00001 -0.00002 -0.00003 0.00011 -0.00000 -0.00003 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00013 -0.00113 -0.00017 -0.00117 -0.00014 -0.00114 0.00012 0.00020 0.00018 0.00018 0.00026 0.00023 0.00013 0.00021 0.00019 0.00013 0.00016 0.00011 0.00113 0.00116 0.00111 0.00097 0.00093 0.00095 -0.00034 -0.00037 -0.00035 -0.00012 -0.00018 -0.00017 -0.00011 -0.00017 -0.00016 -0.00009 -0.00015 -0.00014 0.00004 0.00005 0.00005 0.00005 0.00012 0.00013 0.00013 0.00013 0.00008 0.00009 0.00009 0.00009 0.00045 0.00035 0.00043 0.00033 0.00047 0.00036 -0.00011 -0.00009 -0.00000 0.00002 0.00010 0.00009 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00000 -0.00003 -0.00005 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00003 0.00003 -0.00001 0.00003 0.00002 0.00005 0.00018 0.00019 -0.00005 0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00004 0.00006 -0.00005 -0.00001 -0.00002 -0.00003 0.00011 -0.00000 -0.00003 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00013 -0.00113 -0.00017 -0.00117 -0.00014 -0.00114 0.00012 0.00020 0.00018 0.00018 0.00026 0.00023 0.00013 0.00021 0.00019 0.00013 0.00016 0.00011 0.00113 0.00116 0.00111 0.00097 0.00093 0.00095 -0.00034 -0.00037 -0.00035 -0.00012 -0.00018 -0.00017 -0.00011 -0.00017 -0.00016 -0.00009 -0.00015 -0.00014 0.00004 0.00005 0.00005 0.00005 0.00012 0.00013 0.00013 0.00013 0.00008 0.00009 0.00009 0.00009 0.00045 0.00035 0.00043 0.00033 0.00047 0.00036 -0.00011 -0.00009 -0.00000 0.00002 0.00010 0.00009 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 2.82597 2.92448 2.08231 2.07843 2.82597 3.29833 2.92448 2.08231 2.07843 3.45773 2.06761 2.75977 2.75977 3.36753 2.63745 2.63745 2.63211 2.06253 2.63210 2.06253 2.63791 2.06265 2.63791 2.06265 2.06329 3.05941 3.04997 3.04781 3.04997 3.03652 1.50551 1.97768 2.04931 1.99899 2.02048 1.89228 1.65968 2.27008 2.27007 1.50551 1.97768 2.04931 1.99899 2.02048 1.89228 1.58744 2.04214 1.98398 2.04214 1.98398 1.82747 1.87502 1.87502 1.78681 2.11322 1.89315 1.89316 2.07803 2.07803 2.12643 2.07278 2.09459 2.11574 2.07278 2.09459 2.11573 2.09559 2.09029 2.09729 2.09559 2.09029 2.09729 2.10315 2.09001 2.09001 1.60197 1.61029 1.62193 1.61029 1.57625 1.57625 1.52724 1.56210 1.53139 1.56210 1.53204 1.53139 3.12921 3.22390 3.22057 3.14159 3.14159 3.12822 -0.16113 -2.89832 1.84856 -0.88864 -2.20633 1.33966 0.15506 2.27062 -1.87778 -1.83394 0.28162 2.41641 2.22745 -1.94017 0.19461 0.16113 -1.84856 2.20633 2.89833 0.88864 -1.33966 -2.98912 -0.68992 1.30208 0.69009 2.98930 -1.30189 -0.15506 -2.27062 1.87778 1.83394 -0.28162 -2.41641 -2.22745 1.94017 -0.19461 -0.92767 -2.50515 2.21392 0.64982 0.92768 -0.64981 -2.21392 2.50516 -3.14159 1.56411 0.00000 -1.56410 1.55136 -1.55129 -0.42728 2.75325 -2.75318 0.42735 -3.09315 0.06155 0.00837 -3.12011 3.09315 -0.06155 -0.00837 3.12011 -0.00132 -3.13757 3.12699 -0.00925 0.00132 3.13757 -3.12700 0.00925 -0.00553 3.14079 3.13069 -0.00617 0.00553 -3.14079 -3.13069 0.00617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.005267 0.001180 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.184975e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 343 A 324 A 324 569 343 82 81 2014.7943405807 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 -0.0216307347 PCM UFF Total charges None Matrix inversion DiethylEther 4.240000 1.829527 0.000000 1.495453 0.000000 2.206705 1.495450 0.000000 1.547562 2.080768 1.547560 0.000000 1.101910 2.180585 2.886338 2.241728 0.000000 1.099857 2.227266 3.074815 2.254832 1.785985 0.000000 2.886306 2.180542 1.101913 2.241729 3.225009 3.903734 0.000000 3.074835 2.227279 1.099856 2.254841 3.903772 3.736278 1.785992 0.000000 2.939791 1.745429 2.939784 3.809542 3.230091 3.451031 3.230028 3.451033 0.000000 4.037039 2.589699 3.268821 4.516952 4.504297 4.556707 3.476475 3.355727 1.460400 0.000000 3.268966 2.589706 4.037016 4.517009 3.476832 3.355799 4.504304 4.556573 1.460403 2.543125 0.000000 3.581024 2.748592 3.581244 4.385449 3.336414 4.348236 3.336692 4.348540 1.782017 2.637693 2.637689 0.000000 4.486704 3.513301 3.840522 4.898975 4.284251 5.399263 3.238883 4.476752 2.745874 2.978897 3.882984 1.395683 0.000000 3.840904 3.513733 4.487525 4.899708 3.239386 4.476833 4.285275 5.400012 2.745873 3.882863 2.978722 1.395678 2.439436 0.000000 5.417445 4.685379 4.899335 5.790389 4.984469 6.368604 4.127052 5.613263 4.038590 4.360818 5.018047 2.399729 1.392849 2.802310 0.000000 4.776752 3.575148 3.647365 4.953445 4.805022 5.690903 3.030401 4.034549 2.874277 2.579339 4.197552 2.159419 1.091448 3.422071 2.169631 0.000000 4.899500 4.685710 5.418258 5.791015 4.127217 5.613132 4.985550 6.369422 4.038594 5.017972 4.360686 2.399732 2.802319 1.392852 2.423894 3.893535 0.000000 3.648363 3.575868 4.777848 4.954702 3.031818 4.035150 4.806307 5.691798 2.874243 4.197310 2.578974 2.159391 3.422055 1.091444 3.893522 4.312168 2.169645 0.000000 5.588935 5.167816 5.589318 6.183058 4.913882 6.456531 4.914461 6.457078 4.544925 5.207759 5.207733 2.763856 2.415985 2.415979 1.395925 3.413291 1.395920 3.413291 0.000000 6.273097 5.477608 5.462497 6.448141 5.894080 7.271304 4.564748 6.063414 4.899675 4.983492 5.983549 3.392030 2.154272 3.893786 1.091505 2.500521 3.412485 4.984974 2.161314 0.000000 5.462963 5.478105 6.274161 6.449137 4.565329 6.063503 5.895455 7.272315 4.899677 5.983422 4.983293 3.392030 3.893795 2.154274 3.412489 4.984987 1.091505 2.500544 2.161315 4.312765 0.000000 6.535429 6.202965 6.535839 7.066408 5.787020 7.408617 5.787641 7.409212 5.636631 6.268751 6.268722 3.855699 3.403404 3.403400 2.157146 4.315180 2.157142 4.315188 1.091844 2.486195 2.486198 0.000000 2.883478 3.635954 2.883452 1.829755 2.926643 3.600663 2.926619 3.600623 5.211057 5.972605 5.972796 5.247868 5.530972 5.531994 6.047631 5.709332 6.048572 5.711068 6.285310 6.576408 6.577944 6.958949 0.000000 2.918060 3.400162 2.917932 2.480664 2.517856 3.885912 2.517623 3.885737 4.585617 5.436301 5.436667 4.121221 4.289607 4.290902 4.587753 4.659689 4.588968 4.661785 4.725162 5.137693 5.139622 5.351260 1.618971 0.000000 3.849517 4.035134 2.775106 2.487179 4.079825 4.689491 2.498603 3.152806 5.511687 5.906419 6.564345 5.535623 5.450879 6.131199 5.968148 5.360865 6.591528 6.532017 6.512201 6.261725 7.289711 7.159029 1.613974 2.292267 0.000000 3.741230 4.579200 3.741297 2.500183 4.060806 4.106493 4.060926 4.106599 6.294728 6.951431 6.951478 6.640961 6.975473 6.976315 7.596208 7.033307 7.596987 7.034764 7.883481 8.099310 8.100606 8.571488 1.612833 3.229069 2.271764 0.000000 2.775093 4.035082 3.849466 2.487203 2.498452 3.152900 4.079695 4.689489 5.511597 6.564159 5.906610 5.535232 6.129804 5.451415 6.590016 6.530140 5.968411 5.362327 6.511450 7.287657 6.262605 7.158196 1.613972 2.292253 3.225356 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0.1793054 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 342 342 342 342 342 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -1831.52621388482 -1831.52621388 1 0.7562 1.821586924938e+03 -8.354157360675e+03 2.686271512006e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40265061549 LenY= 40264943459 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. 0.7562 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. 8748 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=5604083983. 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= 52650 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.39D-14 1.11D-09 XBig12= 1.47D+02 3.53D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.39D-14 1.11D-09 XBig12= 2.14D+01 5.92D-01. 87 vectors produced by pass 2 Test12= 4.39D-14 1.11D-09 XBig12= 4.75D-01 9.37D-02. 87 vectors produced by pass 3 Test12= 4.39D-14 1.11D-09 XBig12= 8.18D-03 1.07D-02. 87 vectors produced by pass 4 Test12= 4.39D-14 1.11D-09 XBig12= 1.18D-04 1.49D-03. 87 vectors produced by pass 5 Test12= 4.39D-14 1.11D-09 XBig12= 1.53D-06 1.91D-04. 87 vectors produced by pass 6 Test12= 4.39D-14 1.11D-09 XBig12= 1.57D-08 1.32D-05. 70 vectors produced by pass 7 Test12= 4.39D-14 1.11D-09 XBig12= 1.57D-10 1.69D-06. 24 vectors produced by pass 8 Test12= 4.39D-14 1.11D-09 XBig12= 1.48D-12 1.44D-07. 3 vectors produced by pass 9 Test12= 4.39D-14 1.11D-09 XBig12= 1.35D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 706 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.16 Bohr**3. 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8.354220 19.236303 0.618923e+07 6.791637 15.638321 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1301 2.9364 0.0009 3.1464 -139.3832 -119.1063 -117.8941 -26.4045 -0.0047 -0.0024 -13.9220 6.3549 7.5671 -26.4045 -0.0047 -0.0024 97.5662 46.8609 0.0035 41.7201 47.8365 0.0252 26.5229 19.7123 -0.0016 -0.0051 -4942.6828 -1646.3041 -713.5137 -57.1537 -0.0958 -107.9216 -0.0059 -0.0259 -0.0168 -1069.9219 -908.9234 -406.9022 0.0398 -0.0083 -44.3739 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