Gaussian 16 GINC-C204-1 UVIQOCSI TSwitoptimization ES64L-G16RevC.01 13-Mar-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 47 47 95 95 430 (5D, 7F) def2SVPP 135 135 C1[X(C27H19O)] C1[X(C27H19O)] UwB97XD def2SVPP FTS #UwB97XD/Def2SVPP Opt=(CalcFC,TS,NoEigen) SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=None #guess=(mix,always) 340.28829999999977 -1 1 AuxInfo=1/0/N:44,40,42,13,14,6,1,28,29,38,39,11,15,5,2,27,24,10,37,9,8,4,3,26,25,7,35,34/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1/rA:47C3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHC3C3C3C3C3C3HHHHO1CHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s9;s11;s11;s13;s8s14;s1;s2;s5;s6;s10;s13;s14;s15;;s24;s7s25;s26;s27;s24s28;s24;s27;s28;s29;;s25s34;s35;s35;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/30839/uviqocsi.E2mUdG2P5k/Gau-3686021.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/30839/uviqocsi.E2mUdG2P5k/" Mem=211Gb NProcShared=64 Chk=TSwit.chk #UwB97XD/Def2SVPP Opt=(CalcFC,TS,NoEigen) SCRF=(PCM,solvent=TetraHydro 1/5=1,10=4,11=1,18=20,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=202,11=2,25=1,30=1,70=2201,71=2,72=20,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5,53=20/2 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 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=202,11=2,25=1,30=1,70=2205,71=1,72=20,74=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5,53=20/2 7//1,2,3,16 1/5=1,11=1,18=20,26=6/3(-5) 2/9=110/2 99/9=1/99 TSwit optimization 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 24 24 24 25 25 26 27 27 28 28 29 34 35 35 37 37 38 38 39 39 40 40 42 42 44 2 6 16 3 17 4 7 5 8 6 18 19 10 26 9 15 10 11 20 12 13 14 21 15 22 23 25 29 30 26 35 27 28 31 29 32 33 35 36 37 38 39 40 41 42 43 44 45 44 46 47 1.3801 1.4062 1.0937 1.4161 1.0925 1.4221 1.452 1.4153 1.4592 1.3812 1.0916 1.0938 1.3604 1.492 1.4177 1.4155 1.4357 1.4153 1.0943 1.0942 1.3796 1.408 1.0937 1.382 1.0938 1.0916 1.402 1.3929 1.0922 1.4113 1.7848 1.3982 1.3951 1.0952 1.3958 1.0936 1.0948 1.3166 1.0938 1.3811 1.4484 1.4473 1.3828 1.0973 1.3871 1.095 1.4091 1.0982 1.4042 1.0983 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 9 9 12 11 11 14 13 13 15 8 8 14 25 25 29 24 24 26 7 7 25 26 26 28 27 27 29 24 24 28 25 25 25 34 34 36 35 35 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 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125.1702 122.2198 123.2958 114.4831 122.1433 118.3953 119.4613 121.8624 118.7675 119.3696 122.144 118.4881 119.3679 122.3775 118.3186 119.3039 116.9896 121.462 121.5484 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 6 6 16 16 2 2 16 16 1 1 17 17 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 18 18 3 3 26 26 3 3 10 10 4 4 15 15 4 4 9 9 8 8 11 11 8 8 10 10 9 9 12 12 11 11 21 21 13 13 22 22 29 29 30 30 25 25 30 30 24 24 35 35 24 24 24 26 26 26 7 7 25 25 26 26 31 31 27 27 32 32 25 25 34 34 36 36 35 35 39 39 35 35 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 35 35 35 35 35 35 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 26 26 26 26 9 9 9 9 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 25 25 25 25 29 29 29 29 26 26 26 26 35 35 35 35 35 35 27 27 27 27 28 28 28 28 29 29 29 29 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 3 17 3 17 5 19 5 19 4 7 4 7 5 8 5 8 10 26 10 26 6 18 6 18 9 15 9 15 1 19 1 19 9 20 9 20 25 27 25 27 10 11 10 11 14 23 14 23 7 20 7 20 12 13 12 13 14 21 14 21 15 22 15 22 8 23 8 23 26 35 26 35 28 33 28 33 7 27 7 27 34 36 37 34 36 37 28 31 28 31 29 32 29 32 24 33 24 33 38 39 38 39 38 39 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 -0.025 -179.7029 179.7681 0.0903 0.4692 -179.9138 -179.3237 0.2933 -0.6659 -179.8962 179.0157 -0.2145 0.8989 -178.6683 -179.8652 0.5677 177.6729 -3.4245 -1.5495 177.353 -0.4754 179.8805 179.08 -0.5641 0.7669 -179.4598 -178.7829 0.9904 -0.2128 -179.8312 179.4368 -0.1817 1.1869 -178.9965 -177.7228 2.0938 107.1957 -73.6927 -73.9085 105.2031 -1.1511 179.4866 179.0638 -0.2984 -179.6077 0.3685 0.167 -179.8568 0.1712 -179.6477 179.5291 -0.2898 -179.7715 0.215 0.8703 -179.1432 0.0104 -179.9579 179.9966 0.0284 -0.1464 179.9409 179.8219 -0.0908 0.0554 -179.9213 179.9683 -0.0084 0.7126 179.5098 -179.0948 -0.2977 -0.164 -179.9343 179.6363 -0.134 178.2829 -0.8406 0.4194 -178.7041 178.0757 81.8768 -69.5294 -3.7904 -99.9893 108.6045 -178.6876 1.204 0.4361 -179.6723 0.1094 179.694 -179.7807 -0.1961 -0.2492 179.5193 -179.832 -0.0635 148.9138 -30.6457 -127.1124 53.3281 0.9939 -178.5656 -179.6812 0.4381 -0.0857 -179.9665 179.6652 -0.615 0.0747 179.7945 0.0931 -179.8945 179.9726 -0.015 -0.0712 179.9549 -179.7893 0.2368 -0.0795 179.9543 179.908 -0.0582 0.0687 -179.9651 -179.9576 0.0086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 458 A 430 A 776 458 2345.0547633540 47 1.00e+00 60 F Berny optimization. saddle point Step number 153 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.08804 0.00322 0.00658 0.00847 0.01255 0.01400 0.01411 0.01516 0.01641 0.01760 0.01873 0.01909 0.01990 0.02023 0.02058 0.02128 0.02227 0.02284 0.02309 0.02364 0.02417 0.02448 0.02517 0.02530 0.02632 0.02669 0.02755 0.02781 0.02827 0.02850 0.02975 0.03003 0.03017 0.03103 0.03180 0.03254 0.03512 0.03597 0.03626 0.03768 0.04349 0.04741 0.06347 0.09482 0.09906 0.10681 0.10862 0.11057 0.11155 0.11538 0.11670 0.11812 0.12016 0.12079 0.12291 0.12345 0.12360 0.12416 0.12609 0.12663 0.12786 0.12980 0.13282 0.14456 0.16264 0.18111 0.18669 0.18846 0.18916 0.19124 0.19312 0.19398 0.19517 0.19811 0.19893 0.20278 0.20625 0.20709 0.20942 0.21923 0.22951 0.24362 0.25511 0.26926 0.28367 0.30052 0.31740 0.32619 0.33045 0.34330 0.34416 0.35061 0.35304 0.35507 0.35595 0.35792 0.35959 0.36032 0.36112 0.36151 0.36215 0.36261 0.36283 0.36301 0.36381 0.36496 0.36542 0.36590 0.36734 0.38139 0.38927 0.39980 0.40602 0.41366 0.43178 0.45079 0.45544 0.45727 0.45938 0.47177 0.47697 0.49076 0.49544 0.50524 0.50552 0.50894 0.51509 0.52485 0.52739 0.53355 0.53564 0.55334 0.63798 1.13261 1.49745 2.062360699e-10 -1.05881568e-08 Linear search 1 2 0.00012194 0.00000001 0.00000000 0.00000000 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.60828 2.65741 2.06724 2.67229 2.06424 2.68452 2.74784 2.67425 2.75682 2.61101 2.06324 2.06740 2.57581 2.80226 2.67825 2.67364 2.70992 2.67462 2.06749 2.06815 2.60716 2.66096 2.06720 2.61188 2.06725 2.06340 2.71978 2.61543 2.06873 2.73758 3.45743 2.63127 2.64903 2.07269 2.65146 2.06623 2.07277 2.69482 2.07991 2.72042 2.68339 2.67780 2.62648 2.07163 2.62884 2.06280 2.64886 2.07132 2.64280 2.07085 2.06766 2.08864 2.09683 2.09771 2.11872 2.09750 2.06696 2.07845 2.10445 2.10028 2.06526 2.08631 2.13158 2.12129 2.09506 2.06684 2.09386 2.09779 2.09151 2.07497 2.12118 2.08704 2.07110 2.14980 2.06222 2.09159 2.08762 2.10304 2.13930 2.08047 2.06078 2.07010 2.11296 2.10002 2.08651 2.10010 2.09656 2.09835 2.09478 2.09006 2.11868 2.09811 2.06634 2.12404 2.04671 2.11099 2.02371 2.01833 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-0.00001 -0.00002 -0.00004 -0.00004 0.00001 0.00011 0.00004 0.00014 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00002 -0.00011 -0.00012 0.00002 -0.00000 0.00000 -0.00002 -0.00003 -0.00000 -0.00002 0.00001 2.60828 2.65742 2.06724 2.67229 2.06424 2.68452 2.74782 2.67425 2.75683 2.61102 2.06324 2.06740 2.57581 2.80225 2.67826 2.67364 2.70992 2.67462 2.06749 2.06815 2.60716 2.66096 2.06720 2.61188 2.06725 2.06340 2.71979 2.61543 2.06873 2.73758 3.45738 2.63127 2.64903 2.07269 2.65146 2.06623 2.07277 2.69484 2.07991 2.72045 2.68338 2.67780 2.62649 2.07163 2.62885 2.06280 2.64887 2.07132 2.64280 2.07085 2.06766 2.08864 2.09683 2.09771 2.11872 2.09751 2.06695 2.07846 2.10444 2.10028 2.06526 2.08631 2.13158 2.12128 2.09506 2.06684 2.09387 2.09779 2.09151 2.07498 2.12119 2.08701 2.07111 2.14980 2.06222 2.09158 2.08762 2.10304 2.13929 2.08047 2.06078 2.07011 2.11295 2.10002 2.08652 2.10010 2.09655 2.09835 2.09477 2.09006 2.11867 2.09811 2.06634 2.12405 2.04671 2.11098 2.02368 2.01840 2.07399 2.11139 2.08769 2.07836 2.14961 2.04992 2.08294 2.05308 2.10940 2.11857 2.11447 2.07689 2.09146 0.83956 1.87977 2.31313 1.97657 2.05539 2.05452 2.10554 2.14219 2.03541 2.12035 2.07453 2.08811 2.11986 2.06909 2.09411 2.11110 2.08169 2.09037 2.11315 2.07824 2.09180 2.06556 2.10801 2.10961 -0.00517 3.14110 3.13806 0.00114 -0.00757 3.14044 3.13238 -0.00279 0.01666 -3.12683 -3.12953 0.01017 -0.01525 3.13488 3.12823 -0.00482 -3.07649 0.06653 0.06319 -3.07698 0.00291 -3.14034 3.13572 -0.00753 -0.04669 3.08321 3.10378 -0.04951 0.00865 -3.13934 -3.13132 0.00388 -0.07040 -3.13248 3.06979 0.00771 1.20050 -2.05709 -1.93966 1.08594 0.04141 3.13674 -3.08908 0.00625 -3.12952 0.00064 0.00044 3.13060 0.01825 3.08118 -3.07667 -0.01374 -3.13411 -0.00830 -0.03908 3.08673 0.00344 -3.13251 3.12898 -0.00696 0.00337 -3.13603 3.13933 -0.00007 -0.00532 -3.13568 3.13409 0.00373 -0.21494 2.33231 2.98393 -0.75201 0.07753 -3.09334 -3.12343 -0.01111 -3.03253 0.22445 0.72317 -2.30304 1.82951 -0.01499 -2.85659 -1.92439 2.51430 -0.32730 -3.13294 0.04980 -0.10514 3.07760 -0.03976 -3.11205 3.05994 -0.01235 0.05492 -3.05716 3.12682 0.01474 2.15141 -0.98006 -3.13281 0.01890 -0.66656 2.48515 -3.09272 0.02725 0.03935 -3.12387 3.08718 -0.03753 -0.04467 3.11380 -0.00767 3.12600 -3.12747 0.00620 0.01847 -3.11984 -3.14024 0.00463 -0.02021 3.12556 3.12934 -0.00807 0.01490 -3.13087 -3.12999 0.00742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000565 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.190942e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 24 24 24 25 25 26 27 27 28 28 29 34 35 35 37 37 38 38 39 39 40 40 42 42 44 2 6 16 3 17 4 7 5 8 6 18 19 10 26 9 15 10 11 20 12 13 14 21 15 22 23 25 29 30 26 35 27 28 31 29 32 33 35 36 37 38 39 40 41 42 43 44 45 44 46 47 1.3802 1.4062 1.0939 1.4141 1.0923 1.4206 1.4541 1.4152 1.4588 1.3817 1.0918 1.094 1.3631 1.4829 1.4173 1.4148 1.434 1.4153 1.0941 1.0944 1.3796 1.4081 1.0939 1.3821 1.0939 1.0919 1.4392 1.384 1.0947 1.4487 1.8296 1.3924 1.4018 1.0968 1.4031 1.0934 1.0969 1.426 1.1006 1.4396 1.42 1.417 1.3899 1.0963 1.3911 1.0916 1.4017 1.0961 1.3985 1.0958 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 9 9 12 11 11 14 13 13 15 8 8 14 25 25 29 24 24 26 7 7 25 26 26 28 27 27 29 24 24 28 25 25 25 34 34 36 35 35 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 35 35 35 35 35 35 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 6 16 16 3 17 17 4 7 7 5 8 8 6 18 18 5 19 19 10 26 26 9 15 15 10 11 11 9 20 20 12 13 13 14 21 21 15 22 22 14 23 23 29 30 30 26 35 35 25 27 27 28 31 31 29 32 32 28 33 33 34 36 37 36 37 37 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 119.6702 120.1396 120.1901 121.3938 120.1778 118.4278 119.0867 120.5759 120.3373 118.3309 119.5369 122.1303 121.5408 120.0379 118.4213 119.9695 120.1947 119.8348 118.887 121.5346 119.5784 118.6654 123.1747 118.1566 119.8393 119.6117 120.4954 122.5727 119.2024 118.0738 118.608 121.0635 120.3222 119.5485 120.3269 120.1239 120.2265 120.0218 119.7516 121.3912 120.213 118.3926 121.6984 117.2676 120.9509 115.9503 115.6418 118.8317 120.9741 119.6168 119.0796 123.1639 117.4517 119.343 117.6334 120.8593 121.3849 121.1496 118.9976 119.8318 48.1024 107.7017 132.5292 113.2493 117.7663 117.7189 120.6382 122.7388 116.6206 121.4869 118.8616 119.64 121.4589 118.5496 119.9845 120.957 119.272 119.7695 121.0745 119.0746 119.8506 118.3478 120.7801 120.8716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 6 6 16 16 2 2 16 16 1 1 17 17 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 18 18 3 3 26 26 3 3 10 10 4 4 15 15 4 4 9 9 8 8 11 11 8 8 10 10 9 9 12 12 11 11 21 21 13 13 22 22 29 29 30 30 25 25 30 30 24 24 35 35 24 24 24 26 26 26 7 7 25 25 26 26 31 31 27 27 32 32 25 25 34 34 36 36 35 35 39 39 35 35 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 35 35 35 35 35 35 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 26 26 26 26 9 9 9 9 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 25 25 25 25 29 29 29 29 26 26 26 26 35 35 35 35 35 35 27 27 27 27 28 28 28 28 29 29 29 29 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 3 17 3 17 5 19 5 19 4 7 4 7 5 8 5 8 10 26 10 26 6 18 6 18 9 15 9 15 1 19 1 19 9 20 9 20 25 27 25 27 10 11 10 11 14 23 14 23 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-178.3072 175.323 -0.7098 3.1451 -175.1668 179.1559 0.844 123.2611 -56.1606 -179.5029 1.0754 -38.1906 142.3877 -177.1992 1.562 2.2567 -178.9821 176.8819 -2.1571 -2.5616 178.3995 -0.4399 179.1049 -179.1915 0.3532 1.0585 -178.7529 -179.9162 0.2724 -1.1595 179.0814 179.298 -0.4611 0.8555 -179.3856 -179.3346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:44,40,42,13,14,6,1,28,29,38,39,11,15,5,2,27,24,10,37,9,8,4,3,26,25,7,35,34/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1/rA:47C3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHC3C3C3C3C3C3HHHHO1CHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s9;s11;s11;s13;s8s14;s1;s2;s5;s6;s10;s13;s14;s15;;s24;s7s25;s26;s27;s24s28;s24;s27;s28;s29;;s25s34;s35;s35;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.380067 0.000000 2.437847 1.416101 0.000000 2.825995 2.446532 1.422112 0.000000 2.414211 2.780848 2.435583 1.415316 0.000000 1.406168 2.409280 2.813323 2.441047 1.381244 0.000000 3.763792 2.494135 1.452046 2.490313 3.770867 4.265357 0.000000 4.284960 3.780882 2.490038 1.459173 2.515985 3.783669 2.870547 0.000000 5.109597 4.258266 2.842508 2.475314 3.785927 4.915923 2.450510 1.417676 0.000000 4.865699 3.722670 2.428323 2.832892 4.247088 5.076217 1.360372 2.468727 1.435706 0.000000 6.498059 5.673362 4.257645 3.775080 4.964820 6.195941 3.730203 2.450397 1.415257 2.474367 0.000000 7.230490 6.263203 4.869163 4.638700 5.916318 7.079380 4.040077 3.433620 2.164775 2.681880 1.094248 0.000000 7.112008 6.502356 5.116578 4.287512 5.203661 6.547485 4.881306 2.828945 2.432047 3.741025 1.379591 2.151126 0.000000 6.548022 6.201460 4.928003 3.790658 4.369003 5.749897 5.100838 2.438669 2.801973 4.237587 2.408644 3.406854 1.407969 0.000000 5.205929 4.974424 3.805717 2.528771 2.987493 4.368615 4.284292 1.415455 2.429434 3.748205 2.786377 3.880571 2.420281 1.381963 0.000000 1.093717 2.148214 3.427859 3.919682 3.404879 2.172760 4.641225 5.378589 6.174903 5.832951 7.572247 8.274970 8.205311 7.628418 6.276899 0.000000 2.145452 1.092491 2.164632 3.431134 3.873311 3.402265 2.700466 4.651605 4.881590 4.052344 6.272421 6.713842 7.242068 7.090213 5.930630 2.473804 0.000000 3.394699 3.872185 3.431027 2.177056 1.091630 2.129479 4.661630 2.752861 4.157658 4.911094 5.119395 6.157522 5.062880 3.992238 2.663906 4.293225 4.964630 0.000000 2.172467 3.400847 3.907079 3.428067 2.146211 1.093763 5.359117 4.660797 5.888330 6.144643 7.106951 8.039089 7.320463 6.379935 5.011402 2.506094 4.306548 2.444536 0.000000 5.841418 4.613632 3.425626 3.927047 5.341338 6.145105 2.123976 3.446196 2.177519 1.094273 2.681175 2.422128 4.057324 4.848022 4.605347 6.756690 4.757930 5.989068 7.221110 0.000000 8.205417 7.576679 6.181362 5.381176 6.274999 7.627929 5.845858 3.922621 3.424818 4.622737 2.149951 2.484829 1.093690 2.173717 3.409293 9.298618 8.287139 6.072652 8.377013 4.750359 0.000000 7.324514 7.115275 5.903782 4.672214 5.017814 6.384304 6.171198 3.425812 3.895734 5.331340 3.399136 4.310985 2.171893 1.093766 2.145647 8.381183 8.051577 4.432307 6.875810 5.924103 2.503496 0.000000 5.074767 5.138101 4.188290 2.778790 2.679104 4.002264 4.957409 2.180171 3.427052 4.642501 3.877641 4.971885 3.399547 2.129962 1.091642 6.083907 6.178273 1.990189 4.434578 5.576437 4.295479 2.443115 0.000000 6.063449 4.785800 4.781565 6.109865 7.157738 7.147125 3.800875 6.602352 5.908371 4.510285 6.835081 6.635003 8.164361 8.677434 7.997490 6.389701 3.996152 8.169101 8.145790 4.268707 8.940452 9.763316 8.682630 0.000000 5.132065 3.805768 3.553309 4.807830 5.919263 6.059983 2.520423 5.240857 4.578766 3.226481 5.566340 5.479034 6.861026 7.316746 6.625225 5.644677 3.256129 6.890876 7.098145 3.146317 7.680870 8.396813 7.317551 1.402024 0.000000 4.318798 2.939477 2.557749 3.856840 4.992780 5.183592 1.491963 4.361796 3.812807 2.470900 4.942628 5.004694 6.200722 6.549300 5.774776 4.940679 2.541125 5.974367 6.249566 2.665837 7.091931 7.629894 6.434856 2.429896 1.411303 0.000000 4.634000 3.358976 3.288435 4.586671 5.587043 5.614595 2.508987 5.191158 4.719414 3.447138 5.820449 5.859085 7.052945 7.373782 6.571063 5.095385 2.773201 6.588318 6.622923 3.573865 7.931287 8.435150 7.172020 2.780850 2.421831 1.398181 0.000000 5.645950 4.439480 4.590295 5.937475 6.883310 6.770416 3.800158 6.564060 6.021842 4.677537 7.047789 6.958180 8.328835 8.726205 7.952508 5.907152 3.616392 7.912668 7.730832 4.602558 9.159383 9.796162 8.558751 2.423316 2.813619 2.437155 1.395102 0.000000 6.281363 5.044800 5.196510 6.579348 7.568365 7.451888 4.292154 7.160478 6.514777 5.098260 7.478665 7.287022 8.811610 9.296783 8.571815 6.502114 4.142857 8.611058 8.421778 4.877387 9.602520 10.385332 9.223427 1.392873 2.424775 2.800426 2.403506 1.395830 0.000000 6.848590 5.622033 5.628173 6.909570 7.943711 7.926418 4.662276 7.353822 6.620577 5.262638 7.460748 7.193060 8.782582 9.345655 8.718009 7.130542 4.838528 8.936011 8.902051 4.939414 9.508308 10.420539 9.416336 1.092178 2.143872 3.408282 3.872756 3.422014 2.174697 0.000000 4.432699 3.302876 3.201875 4.333404 5.242456 5.290806 2.697183 4.952844 4.630358 3.566731 5.739752 5.885632 6.868903 7.086852 6.253424 4.931618 2.941639 6.192794 6.258760 3.847290 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8.051541 4.936029 6.166487 5.374910 4.723379 5.645777 5.377704 6.595716 7.245392 7.054773 8.322147 6.491030 8.125948 9.000194 4.373219 7.065258 8.119005 7.819656 4.927150 4.226242 4.788817 5.613117 6.058007 5.749098 5.088047 6.242818 6.930469 6.459069 4.112256 2.697370 2.604538 2.172778 1.096261 3.411200 2.154204 0.000000 5.549305 5.002250 4.100000 3.813081 4.523540 5.332868 4.117772 3.514171 3.591337 3.904464 4.093219 4.620637 4.468213 4.396478 3.947814 6.435053 5.569670 4.806728 6.098685 4.417311 5.212907 5.103631 4.404745 6.310341 4.962926 5.021129 6.263667 7.326383 7.326233 6.650056 6.582949 8.302725 8.319084 4.261655 3.778840 4.587194 2.449644 2.781085 1.391122 2.404630 3.877310 0.000000 3.693890 3.103653 2.635230 2.905803 3.528456 3.877209 2.982498 3.456645 3.743718 3.522403 4.835768 5.393535 5.526512 5.331798 4.394236 4.468949 3.570988 4.230084 4.736236 4.251042 6.481611 6.185330 4.703691 4.782748 3.436671 3.667552 5.046262 6.035828 5.896493 5.090756 5.537164 7.078575 6.878044 2.508647 2.729230 3.695494 2.162876 3.405144 1.091585 3.874040 4.316005 2.155132 0.000000 6.894772 6.239848 5.237882 4.980425 5.802788 6.694642 4.960727 4.386861 4.126566 4.457168 4.193609 4.479856 4.495683 4.722887 4.670279 7.788979 6.722627 6.009791 7.469916 4.677383 4.984748 5.345570 5.261322 6.928981 5.674854 5.749893 6.866438 7.857830 7.872349 7.255440 7.161445 8.782301 8.823702 5.126717 4.291326 4.906175 2.852605 2.429169 2.428867 1.401717 3.417888 1.398509 3.414879 0.000000 8.543091 7.668011 6.675214 6.710954 7.721653 8.563526 5.984796 6.058423 5.368520 5.356721 5.157250 4.969107 5.649989 6.295860 6.476384 9.388461 7.914545 8.035350 9.420268 5.123002 5.860549 6.933324 7.222169 7.140707 6.163756 6.387357 7.277384 8.013893 7.949890 7.395995 7.643980 8.847670 8.762645 5.872163 4.633074 4.853004 3.436752 2.150108 3.878539 1.096096 2.467981 3.402066 4.970087 2.166088 0.000000 5.327740 5.025724 4.158599 3.532953 3.964927 4.849229 4.500515 3.243424 3.716822 4.320500 4.236234 4.968175 4.335318 3.927908 3.371917 6.233811 5.763770 4.046236 5.492142 5.004941 5.123543 4.501755 3.611494 7.040180 5.649195 5.588513 6.839983 7.989145 8.052658 7.399218 7.066991 8.954878 9.072245 4.887440 4.653648 5.519720 3.433033 3.876874 2.148887 3.402892 4.973118 1.095848 2.469218 2.163871 4.314890 0.000000 7.639054 7.080505 6.023626 5.554900 6.276675 7.270704 5.821769 4.781487 4.601998 5.184476 4.404938 4.725882 4.385614 4.559115 4.748144 8.563449 7.650976 6.302297 7.970018 5.403694 4.699250 4.984301 5.283764 8.006713 6.736676 6.722443 7.799178 8.838295 8.919183 8.348845 8.002952 9.730084 9.880109 6.194417 5.385077 5.984510 3.946649 3.421836 3.422132 2.175252 4.320835 2.173326 4.319663 1.094159 2.505909 2.505424 0.000000 C27H19O(1-) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:44,40,42,13,14,6,1,28,29,38,39,11,15,5,2,27,24,10,35,37,9,8,4,3,26,7,25,34/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHC3C3C3C3C3C3HHHHOC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s9;s11;s11;s13;s8s14;s1;s2;s5;s6;s10;s13;s14;s15;;s24;s7s25;s26;s27;s24s28;s24;s27;s28;s29;s25;s34;s35;s35;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2590463 0.1745948 0.1454181 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 138 vectors produced by pass 0 Test12= 6.37D-14 1.00D-09 XBig12= 1.94D-01 1.04D-01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.37D-14 1.00D-09 XBig12= 2.06D-02 2.57D-02. 138 vectors produced by pass 2 Test12= 6.37D-14 1.00D-09 XBig12= 5.64D-04 2.80D-03. 138 vectors produced by pass 3 Test12= 6.37D-14 1.00D-09 XBig12= 6.77D-06 2.28D-04. 138 vectors produced by pass 4 Test12= 6.37D-14 1.00D-09 XBig12= 6.07D-08 2.62D-05. 138 vectors produced by pass 5 Test12= 6.37D-14 1.00D-09 XBig12= 4.09D-10 1.67D-06. 138 vectors produced by pass 6 Test12= 6.37D-14 1.00D-09 XBig12= 2.27D-12 7.90D-08. 71 vectors produced by pass 7 Test12= 6.37D-14 1.00D-09 XBig12= 1.16D-14 2.79D-08. 20 vectors produced by pass 8 Test12= 6.37D-14 1.00D-09 XBig12= 3.30D-15 3.47D-09. 7 vectors produced by pass 9 Test12= 6.37D-14 1.00D-09 XBig12= 3.29D-15 2.53D-09. 5 vectors produced by pass 10 Test12= 6.37D-14 1.00D-09 XBig12= 2.29D-15 3.77D-09. 3 vectors produced by pass 11 Test12= 6.37D-14 1.00D-09 XBig12= 1.66D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 1072 with 144 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 6 6 6 6 6 6 6 6 6 6 6 1 6 6 6 1 1 1 1 1 1 1 1 6 6 6 6 6 6 1 1 1 1 8 6 1 6 6 6 6 1 6 1 6 1 1 1 0.000397940 -0.000129915 0.000179671 -0.000508784 -0.000133694 -0.000003316 0.001383500 0.000979563 0.001715984 -0.000008822 0.000704307 -0.000152227 0.000076624 -0.000295350 -0.000069922 -0.000433305 0.000180561 -0.000199070 -0.001925381 0.001632875 -0.002377123 -0.000903134 -0.000368230 -0.000691699 0.002597450 -0.002740188 0.000837867 -0.002593697 -0.000979526 0.002633707 -0.000827302 0.000700318 -0.000032691 0.000101202 -0.000019794 -0.000019025 0.000525272 -0.000108842 0.000125586 -0.000714258 0.000282482 -0.000237494 0.000340641 0.000189405 0.000174832 -0.000034864 -0.000129912 -0.000069058 0.000033250 0.000057805 -0.000111273 -0.000124253 0.000072430 -0.000055831 -0.000102420 -0.000058836 -0.000060395 -0.000380462 -0.000167734 -0.001051849 -0.000023992 0.000173534 0.000023455 -0.000085393 0.000099335 -0.000038590 -0.000120799 -0.000062070 -0.000090804 -0.019678306 -0.026124508 0.029467210 0.106815646 -0.033158981 -0.015754264 0.005691188 0.019095558 -0.021539963 0.001225422 -0.000883631 0.000587733 0.002197630 0.002013729 -0.002555078 0.008119969 -0.011322303 0.003950044 0.002822647 -0.007823335 0.007322120 -0.000079142 0.000622513 -0.000063648 -0.000174125 -0.000130850 0.000361443 0.000495566 -0.003165264 0.002134984 -0.113372697 0.107149492 -0.042214734 -0.102323226 -0.054364381 0.030161910 0.040100066 -0.020369756 -0.008557586 0.094586335 0.044788112 0.027369502 -0.027501385 -0.013412912 0.012411752 -0.003623320 -0.007656870 -0.024335615 0.013715441 0.010084146 0.008139818 -0.000799497 0.000487779 0.000705852 0.002939726 0.004893379 0.004506722 0.000854410 -0.000970223 -0.001174885 -0.008137954 -0.009374746 -0.010947465 -0.000567377 0.000741611 0.000862869 0.000431012 -0.000593110 -0.000986312 -0.000407041 -0.000403973 -0.000283148 0.113372697 0.022702354 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 -1114.38322744 0.0000 PT1122056.900S 2022-03-13T20:01:46.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1114.3832274 0. 0. 0. 5.622E-9 9.201E-6 C01 [X(C27H19O1)] 0.9596905 3.1013013 0.1006623 -0.000009176 -0.000001892 0.000012991 -0.000000285 -0.000000083 0.000009228 0.000000537 0.000000206 0.000006331 -0.000002669 -0.000002533 0.000010771 -0.000010133 -0.000002587 0.000017644 -0.000011517 -0.000002601 0.000016081 -0.000002986 -0.000005391 -0.000003413 0.000000395 0.000000758 0.000005516 0.000000103 -0.000003334 0.000011344 0.000010135 -0.000001858 0.000002693 0.000011230 -0.000001461 0.000006856 0.000011163 -0.000000812 0.000001414 0.000006175 -0.000000085 0.000005474 -0.000000629 -0.000002300 0.000012229 0.000001603 -0.000001949 0.000009645 -0.000010985 -0.000001726 0.000013482 -0.000001180 -0.000002425 0.000006647 -0.000009379 -0.000002022 0.000017451 -0.000017161 -0.000003208 0.000021524 0.000014388 0.000000794 -0.000005454 0.000007669 -0.000001533 0.000006595 -0.000001613 -0.000002291 0.000014234 -0.000010412 -0.000003358 0.000019564 0.000006347 0.000002472 -0.000001846 0.000009550 -0.000012170 -0.000020214 0.000013559 0.000010278 0.000001485 0.000007409 -0.000004891 -0.000004112 0.000019211 0.000003782 -0.000004728 0.000009904 0.000000388 -0.000008570 -0.000002921 -0.000002792 -0.000011545 0.000018668 0.000000950 0.000003315 0.000019617 -0.000000967 -0.000005478 0.000012554 0.000000759 -0.000013313 -0.000021150 -0.000001613 -0.000012055 0.000000295 0.000019372 -0.000007073 -0.000000626 0.000004557 -0.000017313 0.000008881 0.000001606 -0.000012178 -0.000000957 0.000002303 -0.000021720 -0.000010839 0.000002371 -0.000006903 -0.000007331 0.000001869 -0.000008178 -0.000001061 0.000003313 -0.000019245 -0.000010836 0.000002504 -0.000003040 -0.000014377 0.000001263 0.000002689 -0.000008291 0.000001720 -0.000015023 -0.000002061 0.000003156 -0.000021382 -0.000010967 -0.000000283 -0.000004595 -0.000009849 0.000001741 -0.000007822 340.28829999999977 AuxInfo=1/0/N:44,40,42,13,14,6,1,28,29,38,39,11,15,5,2,27,24,10,35,37,9,8,4,3,26,7,25,34/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHC3C3C3C3C3C3HHHHOC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s9;s11;s11;s13;s8s14;s1;s2;s5;s6;s10;s13;s14;s15;;s24;s7s25;s26;s27;s24s28;s24;s27;s28;s29;s25;s34;s35;s35;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Mar-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 135 C1[X(C27H19O)] UwB97XD def2SVPP Stability #UwB97XD/Def2SVPP Stable SCRF=(PCM,solvent=TetraHydroFuran)Integral=UltraFineGrid POP=NONE #SCF=Tight geom=check guess=read 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:44,40,42,13,14,6,1,28,29,38,39,11,15,5,2,27,24,10,35,37,9,8,4,3,26,7,25,34/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHC3C3C3C3C3C3HHHHOC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s9;s11;s11;s13;s8s14;s1;s2;s5;s6;s10;s13;s14;s15;;s24;s7s25;s26;s27;s24s28;s24;s27;s28;s29;s25;s34;s35;s35;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=TSwit.chk #UwB97XD/Def2SVPP Stable SCRF=(PCM,solvent=TetraHydroFuran) Integral=U 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,25=1,30=1,70=2201,72=20,74=-58,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=20/2 8/6=1,10=90,11=11/1 9/8=-1,42=1/14 99/5=1,9=1/99 TSwit wavefunction stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "TSwit.chk" Charge = -1 Multiplicity = 1 def2SVPP (5D, 7F) 458 A 430 A 430 776 458 95 95 2474.7982882986 47 47 47 1.00e+00 60 F 0.000000 1.380241 0.000000 2.436857 1.414117 0.000000 2.824482 2.443553 1.420587 0.000000 2.414080 2.779695 2.434911 1.415151 0.000000 1.406242 2.409181 2.813025 2.440774 1.381690 0.000000 3.762695 2.491197 1.454092 2.493821 3.773935 4.267026 0.000000 4.283227 3.777339 2.487900 1.458848 2.515329 3.783212 2.874265 0.000000 5.106507 4.253403 2.839629 2.473964 3.784307 4.914337 2.453375 1.417268 0.000000 4.862628 3.718357 2.426372 2.831309 4.245300 5.074438 1.363062 2.467309 1.434030 0.000000 6.494781 5.668546 4.254609 3.772931 4.962080 6.193670 3.732587 2.448306 1.415349 2.473788 0.000000 7.227543 6.258791 4.866627 4.636817 5.913910 7.077455 4.041921 3.431751 2.164326 2.681559 1.094416 0.000000 7.109515 6.497969 5.113668 4.286250 5.201874 6.546125 4.883582 2.827998 2.433468 3.740389 1.379648 2.150760 0.000000 6.546251 6.197793 4.925616 3.790358 4.368055 5.749211 5.103905 2.439103 2.804411 4.237438 2.408810 3.406813 1.408120 0.000000 5.203501 4.969904 3.802225 2.527611 2.986292 4.367583 4.286197 1.414829 2.429573 3.746142 2.784316 3.878646 2.419229 1.382145 0.000000 1.093936 2.148959 3.427007 3.918410 3.405068 2.172874 4.639162 5.377147 6.171930 5.829824 7.569255 8.272252 8.203219 7.627081 6.274921 0.000000 2.148044 1.092349 2.159554 3.426087 3.872013 3.403715 2.689641 4.644829 4.872079 4.042550 6.263062 6.704341 7.233545 7.083259 5.923338 2.478625 0.000000 3.394898 3.871233 3.430509 2.177518 1.091820 2.130055 4.665493 2.752924 4.156750 4.909715 5.116912 6.155281 5.061547 3.991916 2.664075 4.293819 4.963570 0.000000 2.172992 3.401239 3.907034 3.428312 2.147088 1.094019 5.361025 4.661013 5.887372 6.143241 7.105242 8.037685 7.319850 6.380017 5.011398 2.506577 4.309278 2.445646 0.000000 5.838524 4.609767 3.423604 3.924784 5.338994 6.143124 2.123702 3.443354 2.174887 1.094070 2.679283 2.420825 4.054459 4.845441 4.601237 6.753863 4.748445 5.986891 7.219472 0.000000 8.203167 7.572376 6.178496 5.380125 6.273551 7.626912 5.847661 3.921897 3.426182 4.622079 2.150393 2.484540 1.093916 2.173841 3.408716 9.296801 8.278433 6.071724 8.376831 4.747270 0.000000 7.322680 7.111457 5.901152 4.671987 5.017013 6.383608 6.173844 3.426472 3.898334 5.331174 3.399834 4.311457 2.172771 1.093944 2.146546 8.379809 8.044722 4.432359 6.875962 5.921333 2.504457 0.000000 5.070854 5.132250 4.183411 2.776466 2.676673 3.999741 4.957841 2.179173 3.426775 4.639691 3.875855 4.970212 3.399064 2.130220 1.091906 6.080473 6.170547 1.990071 4.433331 5.571686 4.295634 2.444244 0.000000 5.555970 4.367601 4.580647 5.943747 6.862677 6.709540 3.825901 6.606534 6.099509 4.762683 7.145271 7.076215 8.412965 8.784696 7.989609 5.783203 3.502704 7.902942 7.658950 4.709156 9.252442 9.848464 8.573331 0.000000 4.593722 3.334286 3.301286 4.600611 5.581696 5.586793 2.551227 5.221552 4.777692 3.525218 5.880591 5.932472 7.094591 7.397368 6.586406 5.037950 2.728866 6.586794 6.587489 3.656916 7.973563 8.449472 7.169899 1.439245 0.000000 4.329566 2.950519 2.562981 3.857383 4.996888 5.191895 1.482895 4.355438 3.801668 2.460158 4.928512 4.988913 6.186065 6.537570 5.765235 4.953161 2.549735 5.977119 6.258504 2.650058 7.075371 7.617443 6.425868 2.448426 1.448663 0.000000 5.277597 3.932781 3.605236 4.837078 5.989017 6.177816 2.485681 5.210345 4.481852 3.101626 5.437087 5.310155 6.756004 7.256648 6.598045 5.819055 3.408545 6.947602 7.228300 2.961404 7.559542 8.344734 7.320926 2.770584 2.449118 1.392410 0.000000 6.221855 4.922944 4.847539 6.154256 7.240114 7.277403 3.798494 6.590998 5.840101 4.431181 6.729330 6.489935 8.075204 8.631057 7.985032 6.581761 4.162630 8.238939 8.289963 4.136054 8.831230 9.722128 8.698360 2.427592 2.867694 2.457513 1.401805 0.000000 6.299909 5.063166 5.212832 6.593902 7.585692 7.470792 4.298009 7.170703 6.520982 5.105344 7.481732 7.287125 8.813837 9.302154 8.579178 6.520382 4.157318 8.628267 8.441272 4.879251 9.601957 10.389718 9.230769 1.384024 2.465823 2.815748 2.399635 1.403094 0.000000 5.987113 4.940879 5.304085 6.632786 7.440134 7.174022 4.701899 7.362362 6.937783 5.661340 7.987455 7.941393 9.215479 9.536598 8.709713 6.082892 4.058495 8.476324 8.052005 5.637281 10.056707 10.576534 9.234472 1.094724 2.171068 3.431682 3.864569 3.423697 2.161576 0.000000 5.520597 4.240606 3.727972 4.766519 5.944544 6.265406 2.650366 4.978021 4.195404 2.958038 5.045879 4.903301 6.332032 6.872513 6.297512 6.144552 3.913829 6.822892 7.308404 2.804462 7.097339 7.941962 7.055579 3.866476 3.432321 2.133056 1.096823 2.162168 3.396581 4.959819 0.000000 7.061033 5.799029 5.711707 6.966860 8.053649 8.102864 4.661181 7.336712 6.525854 5.156997 7.312487 6.988417 8.657759 9.281671 8.701467 7.392337 5.050618 9.029543 9.100348 4.765427 9.354517 10.364710 9.440437 3.422424 3.960883 3.442208 2.175539 1.093404 2.182230 4.333666 2.500219 0.000000 7.188301 6.016725 6.270718 7.664396 8.614093 8.418951 5.393263 8.266623 7.607909 6.186751 8.537802 8.293233 9.880445 10.393759 9.675631 7.295798 5.045236 9.669437 9.352216 5.905674 10.644977 11.482244 10.319762 2.142539 3.450549 3.911281 3.399561 2.168626 1.096860 2.478879 4.310593 2.518264 0.000000 4.132043 3.120005 3.245108 4.369306 5.136145 5.045829 2.982982 5.121894 4.961413 3.984676 6.116848 6.340172 7.174005 7.282832 6.376187 4.539161 2.723558 6.103058 5.961627 4.345076 8.095001 8.266734 6.817645 2.401086 1.377068 2.480655 3.718338 4.224020 3.677737 2.590854 4.604280 5.316523 4.540481 0.000000 5.309869 4.231871 3.928607 4.875961 5.841816 6.029607 3.271602 5.250430 4.802482 3.830963 5.707950 5.758015 6.795286 7.113331 6.438372 5.850165 3.967729 6.701267 6.982607 3.915062 7.594452 8.096518 7.030311 2.774505 1.829595 2.828844 3.962809 4.442147 3.941928 2.964729 4.817159 5.500707 4.782404 1.426037 0.000000 6.217176 5.170278 4.990461 5.971625 6.903116 7.013369 4.289537 6.336508 5.827684 4.813062 6.641572 6.584038 7.741230 8.125495 7.503610 6.643613 4.766518 7.765277 7.930666 4.741253 8.478191 9.095896 8.099786 2.798235 2.404875 3.613940 4.547963 4.721913 3.963301 2.658237 5.491664 5.733484 4.602649 2.117570 1.100641 0.000000 5.520916 4.564930 3.925129 4.478501 5.461603 5.914457 3.375905 4.559006 4.138950 3.537876 4.869661 4.999062 5.798178 6.097475 5.555634 6.232043 4.637645 6.148446 6.844177 3.699412 6.547631 7.015081 6.170043 4.145495 2.996770 3.527807 4.731107 5.474677 5.212929 4.404058 5.368478 6.496273 6.114046 2.453314 1.439587 2.181238 0.000000 6.881417 5.908008 5.114029 5.512616 6.563842 7.171814 4.381061 5.264448 4.617929 4.154156 4.957633 4.874874 5.817144 6.332505 6.088200 7.632288 5.989631 7.128787 8.093548 4.023212 6.363552 7.185914 6.804379 5.055770 4.083794 4.526475 5.532004 6.196762 5.980942 5.286992 6.093096 7.130355 6.809605 3.763422 2.484409 2.779820 1.419990 0.000000 4.735462 4.021063 3.306946 3.494599 4.307165 4.856539 3.244902 3.620647 3.602909 3.420116 4.449287 4.880861 5.152977 5.158252 4.472762 5.540488 4.409724 4.887386 5.722861 3.946200 6.002458 6.011033 4.945096 4.978695 3.647020 3.895889 5.215855 6.183431 6.060660 5.290572 5.696194 7.209628 7.035560 2.871218 2.507355 3.405406 1.417031 2.414038 0.000000 7.459137 6.610786 5.656450 5.716405 6.702617 7.496397 5.061570 5.190373 4.610593 4.563582 4.644979 4.621098 5.223463 5.729366 5.711899 8.298278 6.884864 7.068372 8.356577 4.491261 5.629563 6.445979 6.419055 6.371543 5.291871 5.525361 6.531322 7.340046 7.261958 6.646629 6.931780 8.237051 8.130547 4.904530 3.763434 4.144559 2.451483 1.389875 2.782486 0.000000 7.630579 6.567455 5.842787 6.397002 7.503335 8.051541 4.936029 6.166487 5.374910 4.723379 5.645777 5.377704 6.595716 7.245392 7.054773 8.322147 6.491030 8.125948 9.000194 4.373219 7.065258 8.119005 7.819656 4.927150 4.226242 4.788817 5.613117 6.058007 5.749098 5.088047 6.242818 6.930469 6.459069 4.112256 2.697370 2.604538 2.172778 1.096261 3.411200 2.154204 0.000000 5.549305 5.002250 4.100000 3.813081 4.523540 5.332868 4.117772 3.514171 3.591337 3.904464 4.093219 4.620637 4.468213 4.396478 3.947814 6.435053 5.569670 4.806728 6.098685 4.417311 5.212907 5.103631 4.404745 6.310341 4.962926 5.021129 6.263667 7.326383 7.326233 6.650056 6.582949 8.302725 8.319084 4.261655 3.778840 4.587194 2.449644 2.781085 1.391122 2.404630 3.877310 0.000000 3.693890 3.103653 2.635230 2.905803 3.528456 3.877209 2.982498 3.456645 3.743718 3.522403 4.835768 5.393535 5.526512 5.331798 4.394236 4.468949 3.570988 4.230084 4.736236 4.251042 6.481611 6.185330 4.703691 4.782748 3.436671 3.667552 5.046262 6.035828 5.896493 5.090756 5.537164 7.078575 6.878044 2.508647 2.729230 3.695494 2.162876 3.405144 1.091585 3.874040 4.316005 2.155132 0.000000 6.894772 6.239848 5.237882 4.980425 5.802788 6.694642 4.960727 4.386861 4.126566 4.457168 4.193609 4.479856 4.495683 4.722887 4.670279 7.788979 6.722627 6.009791 7.469916 4.677383 4.984748 5.345570 5.261322 6.928981 5.674854 5.749893 6.866438 7.857830 7.872349 7.255440 7.161445 8.782301 8.823702 5.126717 4.291326 4.906175 2.852605 2.429169 2.428867 1.401717 3.417888 1.398509 3.414879 0.000000 8.543091 7.668011 6.675214 6.710954 7.721653 8.563526 5.984796 6.058423 5.368520 5.356721 5.157250 4.969107 5.649989 6.295860 6.476384 9.388461 7.914545 8.035350 9.420268 5.123002 5.860549 6.933324 7.222169 7.140707 6.163756 6.387357 7.277384 8.013893 7.949890 7.395995 7.643980 8.847670 8.762645 5.872163 4.633074 4.853004 3.436752 2.150108 3.878539 1.096096 2.467981 3.402066 4.970087 2.166088 0.000000 5.327740 5.025724 4.158599 3.532953 3.964927 4.849229 4.500515 3.243424 3.716822 4.320500 4.236234 4.968175 4.335318 3.927908 3.371917 6.233811 5.763770 4.046236 5.492142 5.004941 5.123543 4.501755 3.611494 7.040180 5.649195 5.588513 6.839983 7.989145 8.052658 7.399218 7.066991 8.954878 9.072245 4.887440 4.653648 5.519720 3.433033 3.876874 2.148887 3.402892 4.973118 1.095848 2.469218 2.163871 4.314890 0.000000 7.639054 7.080505 6.023626 5.554900 6.276675 7.270704 5.821769 4.781487 4.601998 5.184476 4.404938 4.725882 4.385614 4.559115 4.748144 8.563449 7.650976 6.302297 7.970018 5.403694 4.699250 4.984301 5.283764 8.006713 6.736676 6.722443 7.799178 8.838295 8.919183 8.348845 8.002952 9.730084 9.880109 6.194417 5.385077 5.984510 3.946649 3.421836 3.422132 2.175252 4.320835 2.173326 4.319663 1.094159 2.505909 2.505424 0.000000 C27H19O(1-) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:44,40,42,13,14,6,1,28,29,38,39,11,15,5,2,27,24,10,35,37,9,8,4,3,26,7,25,34/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHC3C3C3C3C3C3HHHHOC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s9;s11;s11;s13;s8s14;s1;s2;s5;s6;s10;s13;s14;s15;;s24;s7s25;s26;s27;s24s28;s24;s27;s28;s29;s25;s34;s35;s35;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2590463 0.1745948 0.1454181 1 -1114.38322744 0.0000 PT14221.800S 2022-03-13T20:05:40.000 GINC-C204-1 UVIQOCSI 2022-03-13T00:00:00.000 0 TSwit wavefunction stability -1 1 Version=ES64L-G16RevC.01 HF=-1114.3832274 S2=0. S2-1=0. S2A=0. RMSD=1.351e-09 PG=C01 [X(C27H19O1)] 0 -2.6570936636 -2.0236742072 -1.9991153173 0 -1.7435859891 -2.0352219457 -0.9644962799 0 -1.4831804482 -0.8752414819 -0.1987543268 0 -2.1939723877 0.3194107925 -0.4914122333 0 -3.1255012348 0.3028165935 -1.5566034727 0 -3.3522971284 -0.8390849183 -2.3007072728 0 -0.5036378564 -0.9026062554 0.8755512237 0 -1.9392261565 1.5195435686 0.2979061958 0 -1.0248322503 1.4415405961 1.3779288092 0 -0.3349465543 0.212277956 1.6413929426 0 -0.758245307 2.5952212701 2.1532774688 0 -0.0439795592 2.5181836837 2.9788898837 0 -1.3673396084 3.800134379 1.8693454812 0 -2.2722015536 3.8843903951 0.7937395819 0 -2.5513186805 2.7666846035 0.0300948152 0 -2.8401911992 -2.9321515631 -2.5803549735 0 -1.1992633202 -2.9509248782 -0.7227804502 0 -3.6862297273 1.2057325568 -1.8063968687 0 -4.077450142 -0.8199772149 -3.1196494237 0 0.4067439908 0.200245351 2.445593776 0 -1.1460169941 4.6863178782 2.4712991057 0 -2.7556000991 4.837123464 0.5584986943 0 -3.253225008 2.8672268816 -0.8002524782 0 1.9590704608 -3.8094359201 0.52494607 0 1.3299217756 -2.5512453608 0.2207178583 0 0.3111962886 -2.1104266968 1.1515789167 0 0.1946184568 -2.7528546929 2.381416745 0 0.9354020936 -3.8923857293 2.7245877681 0 1.7968000654 -4.4253485389 1.753702836 0 2.6191667413 -4.2371814753 -0.2364516604 0 -0.543807753 -2.3583101381 3.0899935311 0 0.7939129658 -4.383141099 3.6913725018 0 2.3332774182 -5.3607254124 1.9546115564 0 1.3723443006 -2.1327849444 -1.0905441794 0 2.4049280287 -1.2989543666 -0.5689324021 0 3.4096858265 -1.7366112182 -0.6705590929 0 2.2728881272 0.123371331 -0.7477192751 0 3.270464135 1.0094789419 -0.2618930642 0 1.1588730153 0.7143608291 -1.3940002614 0 3.1336953856 2.3880805025 -0.373721291 0 4.1565099283 0.5906398926 0.2293142372 0 1.027218543 2.0954819194 -1.4959443637 0 0.3860174108 0.0610041918 -1.8031167095 0 2.0042663699 2.9536672431 -0.9814318851 0 3.9193428699 3.0388627452 0.0271120722 0 0.1394587447 2.5110730769 -1.9858924571 0 1.8925410284 4.0396457242 -1.0545948417 Gaussian 16 GINC-C204-1 UVIQOCSI TSwit frequencies and NBO ES64L-G16RevC.01 13-Mar-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 135 C1[X(C27H19O)] UwB97XD def2SVPP Freq #UwB97XD/Def2SVPP Freq=NoRaman SCRF=(PCM,solvent=TetraHydroFuran)Integral=UltraFineGrid POP=NBORead #SCF=Tight geom=check guess=read 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:44,40,42,13,14,6,1,28,29,38,39,11,15,5,2,27,24,10,35,37,9,8,4,3,26,7,25,34/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHC3C3C3C3C3C3HHHHOC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s9;s11;s11;s13;s8s14;s1;s2;s5;s6;s10;s13;s14;s15;;s24;s7s25;s26;s27;s24s28;s24;s27;s28;s29;s25;s34;s35;s35;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=TSwit.chk #UwB97XD/Def2SVPP Freq=NoRaman SCRF=(PCM,solvent=TetraHydroFuran) Inte 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,25=1,30=1,70=2201,71=2,72=20,74=-58,75=-5,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=20,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 TSwit frequencies and NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "TSwit.chk" Charge = -1 Multiplicity = 1 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 24 24 24 25 25 26 27 27 28 28 29 34 35 35 37 37 38 38 39 39 40 40 42 42 44 2 6 16 3 17 4 7 5 8 6 18 19 10 26 9 15 10 11 20 12 13 14 21 15 22 23 25 29 30 26 35 27 28 31 29 32 33 35 36 37 38 39 40 41 42 43 44 45 44 46 47 1.3802 1.4062 1.0939 1.4141 1.0923 1.4206 1.4541 1.4152 1.4588 1.3817 1.0918 1.094 1.3631 1.4829 1.4173 1.4148 1.434 1.4153 1.0941 1.0944 1.3796 1.4081 1.0939 1.3821 1.0939 1.0919 1.4392 1.384 1.0947 1.4487 1.8296 1.3924 1.4018 1.0968 1.4031 1.0934 1.0969 1.426 1.1006 1.4396 1.42 1.417 1.3899 1.0963 1.3911 1.0916 1.4017 1.0961 1.3985 1.0958 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 9 9 12 11 11 14 13 13 15 8 8 14 25 25 29 24 24 26 7 7 25 26 26 28 27 27 29 24 24 28 25 25 25 34 34 36 35 35 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 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117.7663 117.7189 120.6382 122.7388 116.6206 121.4869 118.8616 119.64 121.4589 118.5496 119.9845 120.957 119.272 119.7695 121.0745 119.0746 119.8506 118.3478 120.7801 120.8716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 6 6 16 16 2 2 16 16 1 1 17 17 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 18 18 3 3 26 26 3 3 10 10 4 4 15 15 4 4 9 9 8 8 11 11 8 8 10 10 9 9 12 12 11 11 21 21 13 13 22 22 29 29 30 30 25 25 30 30 24 24 35 35 24 24 24 26 26 26 7 7 25 25 26 26 31 31 27 27 32 32 25 25 34 34 36 36 35 35 39 39 35 35 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 35 35 35 35 35 35 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 26 26 26 26 9 9 9 9 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 25 25 25 25 29 29 29 29 26 26 26 26 35 35 35 35 35 35 27 27 27 27 28 28 28 28 29 29 29 29 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 3 17 3 17 5 19 5 19 4 7 4 7 5 8 5 8 10 26 10 26 6 18 6 18 9 15 9 15 1 19 1 19 9 20 9 20 25 27 25 27 10 11 10 11 14 23 14 23 7 20 7 20 12 13 12 13 14 21 14 21 15 22 15 22 8 23 8 23 26 35 26 35 28 33 28 33 7 27 7 27 34 36 37 34 36 37 28 31 28 31 29 32 29 32 24 33 24 33 38 39 38 39 38 39 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 -0.296 179.9727 179.7975 0.0662 -0.4354 179.9322 179.471 -0.1614 0.9566 -179.1523 -179.3076 0.5836 -0.877 179.6123 179.2316 -0.2791 -176.2676 3.8139 3.6222 -176.2964 0.1681 -179.9269 179.6654 -0.4297 -2.6723 176.657 177.8363 -2.8344 0.4962 -179.8701 -179.4103 0.2235 -4.0351 -179.4787 175.885 0.4414 68.784 -117.8689 -111.134 62.2132 2.37 179.7193 -176.9933 0.356 -179.3074 0.0373 0.0252 179.3699 1.0475 176.5399 -176.2781 -0.7856 -179.5686 -0.4724 -2.237 176.8592 0.196 -179.4795 179.2768 -0.3987 0.192 -179.682 179.8682 -0.0059 -0.3031 -179.6594 179.5713 0.2151 -12.3125 133.633 170.9738 -43.0807 4.4401 -177.2342 -178.9661 -0.6404 -173.7581 12.8596 41.4303 -131.952 104.8228 -0.8603 -163.6671 -110.2606 144.0563 -18.7506 -179.5004 2.8597 -6.0267 176.3334 -2.2744 -178.3072 175.323 -0.7098 3.1451 -175.1668 179.1559 0.844 123.2611 -56.1606 -179.5029 1.0754 -38.1906 142.3877 -177.1992 1.562 2.2567 -178.9821 176.8819 -2.1571 -2.5616 178.3995 -0.4399 179.1049 -179.1915 0.3532 1.0585 -178.7529 -179.9162 0.2724 -1.1595 179.0814 179.298 -0.4611 0.8555 -179.3856 -179.3346 0.4243 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.06579 0.00564 0.00721 0.01031 0.01185 0.01464 0.01481 0.01503 0.01553 0.01673 0.01689 0.01707 0.01792 0.01841 0.01885 0.01923 0.02018 0.02112 0.02135 0.02178 0.02231 0.02307 0.02349 0.02359 0.02386 0.02420 0.02494 0.02501 0.02533 0.02599 0.02617 0.02634 0.02719 0.02790 0.02829 0.02887 0.02973 0.02986 0.03008 0.03154 0.03243 0.03452 0.03870 0.08159 0.08675 0.10090 0.10694 0.10763 0.11019 0.11063 0.11258 0.11308 0.11634 0.11685 0.11975 0.12103 0.12221 0.12295 0.12299 0.12408 0.12427 0.12608 0.12630 0.12768 0.13518 0.17895 0.18026 0.18210 0.18784 0.18963 0.19218 0.19252 0.19256 0.19323 0.19401 0.19584 0.19639 0.20051 0.20098 0.20409 0.20732 0.22298 0.24577 0.26417 0.28703 0.28968 0.30812 0.31319 0.32727 0.33416 0.34373 0.34669 0.35353 0.35446 0.35465 0.35646 0.35724 0.35790 0.35874 0.35972 0.36064 0.36088 0.36162 0.36170 0.36191 0.36267 0.36341 0.36443 0.36545 0.36642 0.37207 0.38184 0.38772 0.39579 0.40397 0.42232 0.42691 0.43211 0.44423 0.45277 0.45572 0.45990 0.46430 0.47088 0.47593 0.47916 0.50454 0.50527 0.52255 0.52369 0.52513 0.52570 0.54374 1.39154 1.50630 Angle between quadratic step and forces= 55.04 degrees. 1 2 0.00015757 0.00000001 0.00000001 0.00000000 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 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-0.01497 -2.85658 -1.92441 2.51429 -0.32732 -3.13304 0.04970 -0.10515 3.07759 -0.03976 -3.11200 3.05994 -0.01229 0.05496 -3.05714 3.12681 0.01471 2.15134 -0.98012 -3.13292 0.01881 -0.66663 2.48510 -3.09268 0.02721 0.03937 -3.12392 3.08722 -0.03755 -0.04462 3.11380 -0.00775 3.12598 -3.12748 0.00625 0.01839 -3.11995 -3.14026 0.00459 -0.02015 3.12559 3.12935 -0.00810 0.01492 -3.13082 -3.12995 0.00749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000808 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.138878e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 24 24 24 25 25 26 27 27 28 28 29 34 35 35 37 37 38 38 39 39 40 40 42 42 44 2 6 16 3 17 4 7 5 8 6 18 19 10 26 9 15 10 11 20 12 13 14 21 15 22 23 25 29 30 26 35 27 28 31 29 32 33 35 36 37 38 39 40 41 42 43 44 45 44 46 47 1.3802 1.4062 1.0939 1.4141 1.0923 1.4206 1.4541 1.4152 1.4588 1.3817 1.0918 1.094 1.3631 1.4829 1.4173 1.4148 1.434 1.4153 1.0941 1.0944 1.3796 1.4081 1.0939 1.3821 1.0939 1.0919 1.4392 1.384 1.0947 1.4487 1.8296 1.3924 1.4018 1.0968 1.4031 1.0934 1.0969 1.426 1.1006 1.4396 1.42 1.417 1.3899 1.0963 1.3911 1.0916 1.4017 1.0961 1.3985 1.0958 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 9 9 12 11 11 14 13 13 15 8 8 14 25 25 29 24 24 26 7 7 25 26 26 28 27 27 29 24 24 28 25 25 25 34 34 36 35 35 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 35 35 35 35 35 35 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 6 16 16 3 17 17 4 7 7 5 8 8 6 18 18 5 19 19 10 26 26 9 15 15 10 11 11 9 20 20 12 13 13 14 21 21 15 22 22 14 23 23 29 30 30 26 35 35 25 27 27 28 31 31 29 32 32 28 33 33 34 36 37 36 37 37 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 119.6702 120.1396 120.1901 121.3938 120.1778 118.4278 119.0867 120.5759 120.3373 118.3309 119.5369 122.1303 121.5408 120.0379 118.4213 119.9695 120.1947 119.8348 118.887 121.5346 119.5784 118.6654 123.1747 118.1566 119.8393 119.6117 120.4954 122.5727 119.2024 118.0738 118.608 121.0635 120.3222 119.5485 120.3269 120.1239 120.2265 120.0218 119.7516 121.3912 120.213 118.3926 121.6984 117.2676 120.9509 115.9503 115.6418 118.8317 120.9741 119.6168 119.0796 123.1639 117.4517 119.343 117.6334 120.8593 121.3849 121.1496 118.9976 119.8318 48.1024 107.7017 132.5292 113.2493 117.7663 117.7189 120.6382 122.7388 116.6206 121.4869 118.8616 119.64 121.4589 118.5496 119.9845 120.957 119.272 119.7695 121.0745 119.0746 119.8506 118.3478 120.7801 120.8716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 6 6 16 16 2 2 16 16 1 1 17 17 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 18 18 3 3 26 26 3 3 10 10 4 4 15 15 4 4 9 9 8 8 11 11 8 8 10 10 9 9 12 12 11 11 21 21 13 13 22 22 29 29 30 30 25 25 30 30 24 24 35 35 24 24 24 26 26 26 7 7 25 25 26 26 31 31 27 27 32 32 25 25 34 34 36 36 35 35 39 39 35 35 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 35 35 35 35 35 35 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 26 26 26 26 9 9 9 9 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 25 25 25 25 29 29 29 29 26 26 26 26 35 35 35 35 35 35 27 27 27 27 28 28 28 28 29 29 29 29 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 3 17 3 17 5 19 5 19 4 7 4 7 5 8 5 8 10 26 10 26 6 18 6 18 9 15 9 15 1 19 1 19 9 20 9 20 25 27 25 27 10 11 10 11 14 23 14 23 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-178.3072 175.323 -0.7098 3.1451 -175.1668 179.1559 0.844 123.2611 -56.1606 -179.5029 1.0754 -38.1906 142.3877 -177.1992 1.562 2.2567 -178.9821 176.8819 -2.1571 -2.5616 178.3995 -0.4399 179.1049 -179.1915 0.3532 1.0585 -178.7529 -179.9162 0.2724 -1.1595 179.0814 179.298 -0.4611 0.8555 -179.3856 -179.3346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVPP (5D, 7F) 458 A 430 A 430 776 458 95 95 2474.7982882986 47 47 47 1.00e+00 60 F 0.000000 1.380241 0.000000 2.436857 1.414117 0.000000 2.824482 2.443553 1.420587 0.000000 2.414080 2.779695 2.434911 1.415151 0.000000 1.406242 2.409181 2.813025 2.440774 1.381690 0.000000 3.762695 2.491197 1.454092 2.493821 3.773935 4.267026 0.000000 4.283227 3.777339 2.487900 1.458848 2.515329 3.783212 2.874265 0.000000 5.106507 4.253403 2.839629 2.473964 3.784307 4.914337 2.453375 1.417268 0.000000 4.862628 3.718357 2.426372 2.831309 4.245300 5.074438 1.363062 2.467309 1.434030 0.000000 6.494781 5.668546 4.254609 3.772931 4.962080 6.193670 3.732587 2.448306 1.415349 2.473788 0.000000 7.227543 6.258791 4.866627 4.636817 5.913910 7.077455 4.041921 3.431751 2.164326 2.681559 1.094416 0.000000 7.109515 6.497969 5.113668 4.286250 5.201874 6.546125 4.883582 2.827998 2.433468 3.740389 1.379648 2.150760 0.000000 6.546251 6.197793 4.925616 3.790358 4.368055 5.749211 5.103905 2.439103 2.804411 4.237438 2.408810 3.406813 1.408120 0.000000 5.203501 4.969904 3.802225 2.527611 2.986292 4.367583 4.286197 1.414829 2.429573 3.746142 2.784316 3.878646 2.419229 1.382145 0.000000 1.093936 2.148959 3.427007 3.918410 3.405068 2.172874 4.639162 5.377147 6.171930 5.829824 7.569255 8.272252 8.203219 7.627081 6.274921 0.000000 2.148044 1.092349 2.159554 3.426087 3.872013 3.403715 2.689641 4.644829 4.872079 4.042550 6.263062 6.704341 7.233545 7.083259 5.923338 2.478625 0.000000 3.394898 3.871233 3.430509 2.177518 1.091820 2.130055 4.665493 2.752924 4.156750 4.909715 5.116912 6.155281 5.061547 3.991916 2.664075 4.293819 4.963570 0.000000 2.172992 3.401239 3.907034 3.428312 2.147088 1.094019 5.361025 4.661013 5.887372 6.143241 7.105242 8.037685 7.319850 6.380017 5.011398 2.506577 4.309278 2.445646 0.000000 5.838524 4.609767 3.423604 3.924784 5.338994 6.143124 2.123702 3.443354 2.174887 1.094070 2.679283 2.420825 4.054459 4.845441 4.601237 6.753863 4.748445 5.986891 7.219472 0.000000 8.203167 7.572376 6.178496 5.380125 6.273551 7.626912 5.847661 3.921897 3.426182 4.622079 2.150393 2.484540 1.093916 2.173841 3.408716 9.296801 8.278433 6.071724 8.376831 4.747270 0.000000 7.322680 7.111457 5.901152 4.671987 5.017013 6.383608 6.173844 3.426472 3.898334 5.331174 3.399834 4.311457 2.172771 1.093944 2.146546 8.379809 8.044722 4.432359 6.875962 5.921333 2.504457 0.000000 5.070854 5.132250 4.183411 2.776466 2.676673 3.999741 4.957841 2.179173 3.426775 4.639691 3.875855 4.970212 3.399064 2.130220 1.091906 6.080473 6.170547 1.990071 4.433331 5.571686 4.295634 2.444244 0.000000 5.555970 4.367601 4.580647 5.943747 6.862677 6.709540 3.825901 6.606534 6.099509 4.762683 7.145271 7.076215 8.412965 8.784696 7.989609 5.783203 3.502704 7.902942 7.658950 4.709156 9.252442 9.848464 8.573331 0.000000 4.593722 3.334286 3.301286 4.600611 5.581696 5.586793 2.551227 5.221552 4.777692 3.525218 5.880591 5.932472 7.094591 7.397368 6.586406 5.037950 2.728866 6.586794 6.587489 3.656916 7.973563 8.449472 7.169899 1.439245 0.000000 4.329566 2.950519 2.562981 3.857383 4.996888 5.191895 1.482895 4.355438 3.801668 2.460158 4.928512 4.988913 6.186065 6.537570 5.765235 4.953161 2.549735 5.977119 6.258504 2.650058 7.075371 7.617443 6.425868 2.448426 1.448663 0.000000 5.277597 3.932781 3.605236 4.837078 5.989017 6.177816 2.485681 5.210345 4.481852 3.101626 5.437087 5.310155 6.756004 7.256648 6.598045 5.819055 3.408545 6.947602 7.228300 2.961404 7.559542 8.344734 7.320926 2.770584 2.449118 1.392410 0.000000 6.221855 4.922944 4.847539 6.154256 7.240114 7.277403 3.798494 6.590998 5.840101 4.431181 6.729330 6.489935 8.075204 8.631057 7.985032 6.581761 4.162630 8.238939 8.289963 4.136054 8.831230 9.722128 8.698360 2.427592 2.867694 2.457513 1.401805 0.000000 6.299909 5.063166 5.212832 6.593902 7.585692 7.470792 4.298009 7.170703 6.520982 5.105344 7.481732 7.287125 8.813837 9.302154 8.579178 6.520382 4.157318 8.628267 8.441272 4.879251 9.601957 10.389718 9.230769 1.384024 2.465823 2.815748 2.399635 1.403094 0.000000 5.987113 4.940879 5.304085 6.632786 7.440134 7.174022 4.701899 7.362362 6.937783 5.661340 7.987455 7.941393 9.215479 9.536598 8.709713 6.082892 4.058495 8.476324 8.052005 5.637281 10.056707 10.576534 9.234472 1.094724 2.171068 3.431682 3.864569 3.423697 2.161576 0.000000 5.520597 4.240606 3.727972 4.766519 5.944544 6.265406 2.650366 4.978021 4.195404 2.958038 5.045879 4.903301 6.332032 6.872513 6.297512 6.144552 3.913829 6.822892 7.308404 2.804462 7.097339 7.941962 7.055579 3.866476 3.432321 2.133056 1.096823 2.162168 3.396581 4.959819 0.000000 7.061033 5.799029 5.711707 6.966860 8.053649 8.102864 4.661181 7.336712 6.525854 5.156997 7.312487 6.988417 8.657759 9.281671 8.701467 7.392337 5.050618 9.029543 9.100348 4.765427 9.354517 10.364710 9.440437 3.422424 3.960883 3.442208 2.175539 1.093404 2.182230 4.333666 2.500219 0.000000 7.188301 6.016725 6.270718 7.664396 8.614093 8.418951 5.393263 8.266623 7.607909 6.186751 8.537802 8.293233 9.880445 10.393759 9.675631 7.295798 5.045236 9.669437 9.352216 5.905674 10.644977 11.482244 10.319762 2.142539 3.450549 3.911281 3.399561 2.168626 1.096860 2.478879 4.310593 2.518264 0.000000 4.132043 3.120005 3.245108 4.369306 5.136145 5.045829 2.982982 5.121894 4.961413 3.984676 6.116848 6.340172 7.174005 7.282832 6.376187 4.539161 2.723558 6.103058 5.961627 4.345076 8.095001 8.266734 6.817645 2.401086 1.377068 2.480655 3.718338 4.224020 3.677737 2.590854 4.604280 5.316523 4.540481 0.000000 5.309869 4.231871 3.928607 4.875961 5.841816 6.029607 3.271602 5.250430 4.802482 3.830963 5.707950 5.758015 6.795286 7.113331 6.438372 5.850165 3.967729 6.701267 6.982607 3.915062 7.594452 8.096518 7.030311 2.774505 1.829595 2.828844 3.962809 4.442147 3.941928 2.964729 4.817159 5.500707 4.782404 1.426037 0.000000 6.217176 5.170278 4.990461 5.971625 6.903116 7.013369 4.289537 6.336508 5.827684 4.813062 6.641572 6.584038 7.741230 8.125495 7.503610 6.643613 4.766518 7.765277 7.930666 4.741253 8.478191 9.095896 8.099786 2.798235 2.404875 3.613940 4.547963 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4.699250 4.984301 5.283764 8.006713 6.736676 6.722443 7.799178 8.838295 8.919183 8.348845 8.002952 9.730084 9.880109 6.194417 5.385077 5.984510 3.946649 3.421836 3.422132 2.175252 4.320835 2.173326 4.319663 1.094159 2.505909 2.505424 0.000000 C27H19O(1-) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:44,40,42,13,14,6,1,28,29,38,39,11,15,5,2,27,24,10,35,37,9,8,4,3,26,7,25,34/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHC3C3C3C3C3C3HHHHOC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s9;s11;s11;s13;s8s14;s1;s2;s5;s6;s10;s13;s14;s15;;s24;s7s25;s26;s27;s24s28;s24;s27;s28;s29;s25;s34;s35;s35;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2590463 0.1745948 0.1454181 1 -1114.38322744 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.37D-14 1.00D-09 XBig12= 5.80D+02 8.23D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.37D-14 1.00D-09 XBig12= 3.92D+01 7.47D-01. 141 vectors produced by pass 2 Test12= 6.37D-14 1.00D-09 XBig12= 6.51D-01 9.80D-02. 141 vectors produced by pass 3 Test12= 6.37D-14 1.00D-09 XBig12= 8.08D-03 6.35D-03. 141 vectors produced by pass 4 Test12= 6.37D-14 1.00D-09 XBig12= 6.09D-05 5.23D-04. 141 vectors produced by pass 5 Test12= 6.37D-14 1.00D-09 XBig12= 3.22D-07 3.59D-05. 140 vectors produced by pass 6 Test12= 6.37D-14 1.00D-09 XBig12= 1.85D-09 2.43D-06. 52 vectors produced by pass 7 Test12= 6.37D-14 1.00D-09 XBig12= 8.61D-12 1.58D-07. 5 vectors produced by pass 8 Test12= 6.37D-14 1.00D-09 XBig12= 5.27D-14 2.89D-08. 3 vectors produced by pass 9 Test12= 6.37D-14 1.00D-09 XBig12= 5.45D-15 1.01D-08. 3 vectors produced by pass 10 Test12= 6.37D-14 1.00D-09 XBig12= 4.60D-16 3.97D-09. 2 vectors produced by pass 11 Test12= 6.37D-14 1.00D-09 XBig12= 3.46D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1051 with 144 vectors. Isotropic polarizability for W= 0.000000 441.51 Bohr**3. 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -1114.3832274 0. 0. 0. 1.116E-9 9.201E-6 0.3764242 0.3967265 -1113.9865009 -1113.9855567 -1114.0557089 -0.6667341,-3.7650874,4.4318216,0.7487347,8.1762888,7.0051177 C01 [X(C27H19O1)] -2.4171858 2.1684305 0.065824 -0.1330642 -0.0048578 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0.000002498 -0.000003039 -0.000014376 0.000001264 0.000002689 -0.000008290 0.000001724 -0.000015022 -0.000002061 0.000003157 -0.000021381 -0.000010966 -0.000000283 -0.000004595 -0.000009849 0.000001741 -0.000007822 340.28829999999977 AuxInfo=1/0/N:44,40,42,13,14,6,1,28,29,38,39,11,15,5,2,27,24,10,35,37,9,8,4,3,26,7,25,34/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHC3C3C3C3C3C3HHHHOC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s9;s11;s11;s13;s8s14;s1;s2;s5;s6;s10;s13;s14;s15;;s24;s7s25;s26;s27;s24s28;s24;s27;s28;s29;s25;s34;s35;s35;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Mar-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 135 C1[X(C27H19O)] UwB97XD def2SVPP SP #UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=NONE #SCF=Tight geom=check guess=read output=wfn 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:44,40,42,13,14,6,1,28,29,38,39,11,15,5,2,27,24,10,35,37,9,8,4,3,26,7,25,34/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHC3C3C3C3C3C3HHHHOC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s9;s11;s11;s13;s8s14;s1;s2;s5;s6;s10;s13;s14;s15;;s24;s7s25;s26;s27;s24s28;s24;s27;s28;s29;s25;s34;s35;s35;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=TSwit.chk #UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFin 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,25=1,30=1,70=2201,72=20,74=-58,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=20/2 99/5=1,6=100,9=1/99 TSwit wfn Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "TSwit.chk" Charge = -1 Multiplicity = 1 def2SVPP (5D, 7F) 458 A 430 A 430 776 458 95 95 2474.7982882986 47 47 47 1.00e+00 60 F 0.000000 1.380241 0.000000 2.436857 1.414117 0.000000 2.824482 2.443553 1.420587 0.000000 2.414080 2.779695 2.434911 1.415151 0.000000 1.406242 2.409181 2.813025 2.440774 1.381690 0.000000 3.762695 2.491197 1.454092 2.493821 3.773935 4.267026 0.000000 4.283227 3.777339 2.487900 1.458848 2.515329 3.783212 2.874265 0.000000 5.106507 4.253403 2.839629 2.473964 3.784307 4.914337 2.453375 1.417268 0.000000 4.862628 3.718357 2.426372 2.831309 4.245300 5.074438 1.363062 2.467309 1.434030 0.000000 6.494781 5.668546 4.254609 3.772931 4.962080 6.193670 3.732587 2.448306 1.415349 2.473788 0.000000 7.227543 6.258791 4.866627 4.636817 5.913910 7.077455 4.041921 3.431751 2.164326 2.681559 1.094416 0.000000 7.109515 6.497969 5.113668 4.286250 5.201874 6.546125 4.883582 2.827998 2.433468 3.740389 1.379648 2.150760 0.000000 6.546251 6.197793 4.925616 3.790358 4.368055 5.749211 5.103905 2.439103 2.804411 4.237438 2.408810 3.406813 1.408120 0.000000 5.203501 4.969904 3.802225 2.527611 2.986292 4.367583 4.286197 1.414829 2.429573 3.746142 2.784316 3.878646 2.419229 1.382145 0.000000 1.093936 2.148959 3.427007 3.918410 3.405068 2.172874 4.639162 5.377147 6.171930 5.829824 7.569255 8.272252 8.203219 7.627081 6.274921 0.000000 2.148044 1.092349 2.159554 3.426087 3.872013 3.403715 2.689641 4.644829 4.872079 4.042550 6.263062 6.704341 7.233545 7.083259 5.923338 2.478625 0.000000 3.394898 3.871233 3.430509 2.177518 1.091820 2.130055 4.665493 2.752924 4.156750 4.909715 5.116912 6.155281 5.061547 3.991916 2.664075 4.293819 4.963570 0.000000 2.172992 3.401239 3.907034 3.428312 2.147088 1.094019 5.361025 4.661013 5.887372 6.143241 7.105242 8.037685 7.319850 6.380017 5.011398 2.506577 4.309278 2.445646 0.000000 5.838524 4.609767 3.423604 3.924784 5.338994 6.143124 2.123702 3.443354 2.174887 1.094070 2.679283 2.420825 4.054459 4.845441 4.601237 6.753863 4.748445 5.986891 7.219472 0.000000 8.203167 7.572376 6.178496 5.380125 6.273551 7.626912 5.847661 3.921897 3.426182 4.622079 2.150393 2.484540 1.093916 2.173841 3.408716 9.296801 8.278433 6.071724 8.376831 4.747270 0.000000 7.322680 7.111457 5.901152 4.671987 5.017013 6.383608 6.173844 3.426472 3.898334 5.331174 3.399834 4.311457 2.172771 1.093944 2.146546 8.379809 8.044722 4.432359 6.875962 5.921333 2.504457 0.000000 5.070854 5.132250 4.183411 2.776466 2.676673 3.999741 4.957841 2.179173 3.426775 4.639691 3.875855 4.970212 3.399064 2.130220 1.091906 6.080473 6.170547 1.990071 4.433331 5.571686 4.295634 2.444244 0.000000 5.555970 4.367601 4.580647 5.943747 6.862677 6.709540 3.825901 6.606534 6.099509 4.762683 7.145271 7.076215 8.412965 8.784696 7.989609 5.783203 3.502704 7.902942 7.658950 4.709156 9.252442 9.848464 8.573331 0.000000 4.593722 3.334286 3.301286 4.600611 5.581696 5.586793 2.551227 5.221552 4.777692 3.525218 5.880591 5.932472 7.094591 7.397368 6.586406 5.037950 2.728866 6.586794 6.587489 3.656916 7.973563 8.449472 7.169899 1.439245 0.000000 4.329566 2.950519 2.562981 3.857383 4.996888 5.191895 1.482895 4.355438 3.801668 2.460158 4.928512 4.988913 6.186065 6.537570 5.765235 4.953161 2.549735 5.977119 6.258504 2.650058 7.075371 7.617443 6.425868 2.448426 1.448663 0.000000 5.277597 3.932781 3.605236 4.837078 5.989017 6.177816 2.485681 5.210345 4.481852 3.101626 5.437087 5.310155 6.756004 7.256648 6.598045 5.819055 3.408545 6.947602 7.228300 2.961404 7.559542 8.344734 7.320926 2.770584 2.449118 1.392410 0.000000 6.221855 4.922944 4.847539 6.154256 7.240114 7.277403 3.798494 6.590998 5.840101 4.431181 6.729330 6.489935 8.075204 8.631057 7.985032 6.581761 4.162630 8.238939 8.289963 4.136054 8.831230 9.722128 8.698360 2.427592 2.867694 2.457513 1.401805 0.000000 6.299909 5.063166 5.212832 6.593902 7.585692 7.470792 4.298009 7.170703 6.520982 5.105344 7.481732 7.287125 8.813837 9.302154 8.579178 6.520382 4.157318 8.628267 8.441272 4.879251 9.601957 10.389718 9.230769 1.384024 2.465823 2.815748 2.399635 1.403094 0.000000 5.987113 4.940879 5.304085 6.632786 7.440134 7.174022 4.701899 7.362362 6.937783 5.661340 7.987455 7.941393 9.215479 9.536598 8.709713 6.082892 4.058495 8.476324 8.052005 5.637281 10.056707 10.576534 9.234472 1.094724 2.171068 3.431682 3.864569 3.423697 2.161576 0.000000 5.520597 4.240606 3.727972 4.766519 5.944544 6.265406 2.650366 4.978021 4.195404 2.958038 5.045879 4.903301 6.332032 6.872513 6.297512 6.144552 3.913829 6.822892 7.308404 2.804462 7.097339 7.941962 7.055579 3.866476 3.432321 2.133056 1.096823 2.162168 3.396581 4.959819 0.000000 7.061033 5.799029 5.711707 6.966860 8.053649 8.102864 4.661181 7.336712 6.525854 5.156997 7.312487 6.988417 8.657759 9.281671 8.701467 7.392337 5.050618 9.029543 9.100348 4.765427 9.354517 10.364710 9.440437 3.422424 3.960883 3.442208 2.175539 1.093404 2.182230 4.333666 2.500219 0.000000 7.188301 6.016725 6.270718 7.664396 8.614093 8.418951 5.393263 8.266623 7.607909 6.186751 8.537802 8.293233 9.880445 10.393759 9.675631 7.295798 5.045236 9.669437 9.352216 5.905674 10.644977 11.482244 10.319762 2.142539 3.450549 3.911281 3.399561 2.168626 1.096860 2.478879 4.310593 2.518264 0.000000 4.132043 3.120005 3.245108 4.369306 5.136145 5.045829 2.982982 5.121894 4.961413 3.984676 6.116848 6.340172 7.174005 7.282832 6.376187 4.539161 2.723558 6.103058 5.961627 4.345076 8.095001 8.266734 6.817645 2.401086 1.377068 2.480655 3.718338 4.224020 3.677737 2.590854 4.604280 5.316523 4.540481 0.000000 5.309869 4.231871 3.928607 4.875961 5.841816 6.029607 3.271602 5.250430 4.802482 3.830963 5.707950 5.758015 6.795286 7.113331 6.438372 5.850165 3.967729 6.701267 6.982607 3.915062 7.594452 8.096518 7.030311 2.774505 1.829595 2.828844 3.962809 4.442147 3.941928 2.964729 4.817159 5.500707 4.782404 1.426037 0.000000 6.217176 5.170278 4.990461 5.971625 6.903116 7.013369 4.289537 6.336508 5.827684 4.813062 6.641572 6.584038 7.741230 8.125495 7.503610 6.643613 4.766518 7.765277 7.930666 4.741253 8.478191 9.095896 8.099786 2.798235 2.404875 3.613940 4.547963 4.721913 3.963301 2.658237 5.491664 5.733484 4.602649 2.117570 1.100641 0.000000 5.520916 4.564930 3.925129 4.478501 5.461603 5.914457 3.375905 4.559006 4.138950 3.537876 4.869661 4.999062 5.798178 6.097475 5.555634 6.232043 4.637645 6.148446 6.844177 3.699412 6.547631 7.015081 6.170043 4.145495 2.996770 3.527807 4.731107 5.474677 5.212929 4.404058 5.368478 6.496273 6.114046 2.453314 1.439587 2.181238 0.000000 6.881417 5.908008 5.114029 5.512616 6.563842 7.171814 4.381061 5.264448 4.617929 4.154156 4.957633 4.874874 5.817144 6.332505 6.088200 7.632288 5.989631 7.128787 8.093548 4.023212 6.363552 7.185914 6.804379 5.055770 4.083794 4.526475 5.532004 6.196762 5.980942 5.286992 6.093096 7.130355 6.809605 3.763422 2.484409 2.779820 1.419990 0.000000 4.735462 4.021063 3.306946 3.494599 4.307165 4.856539 3.244902 3.620647 3.602909 3.420116 4.449287 4.880861 5.152977 5.158252 4.472762 5.540488 4.409724 4.887386 5.722861 3.946200 6.002458 6.011033 4.945096 4.978695 3.647020 3.895889 5.215855 6.183431 6.060660 5.290572 5.696194 7.209628 7.035560 2.871218 2.507355 3.405406 1.417031 2.414038 0.000000 7.459137 6.610786 5.656450 5.716405 6.702617 7.496397 5.061570 5.190373 4.610593 4.563582 4.644979 4.621098 5.223463 5.729366 5.711899 8.298278 6.884864 7.068372 8.356577 4.491261 5.629563 6.445979 6.419055 6.371543 5.291871 5.525361 6.531322 7.340046 7.261958 6.646629 6.931780 8.237051 8.130547 4.904530 3.763434 4.144559 2.451483 1.389875 2.782486 0.000000 7.630579 6.567455 5.842787 6.397002 7.503335 8.051541 4.936029 6.166487 5.374910 4.723379 5.645777 5.377704 6.595716 7.245392 7.054773 8.322147 6.491030 8.125948 9.000194 4.373219 7.065258 8.119005 7.819656 4.927150 4.226242 4.788817 5.613117 6.058007 5.749098 5.088047 6.242818 6.930469 6.459069 4.112256 2.697370 2.604538 2.172778 1.096261 3.411200 2.154204 0.000000 5.549305 5.002250 4.100000 3.813081 4.523540 5.332868 4.117772 3.514171 3.591337 3.904464 4.093219 4.620637 4.468213 4.396478 3.947814 6.435053 5.569670 4.806728 6.098685 4.417311 5.212907 5.103631 4.404745 6.310341 4.962926 5.021129 6.263667 7.326383 7.326233 6.650056 6.582949 8.302725 8.319084 4.261655 3.778840 4.587194 2.449644 2.781085 1.391122 2.404630 3.877310 0.000000 3.693890 3.103653 2.635230 2.905803 3.528456 3.877209 2.982498 3.456645 3.743718 3.522403 4.835768 5.393535 5.526512 5.331798 4.394236 4.468949 3.570988 4.230084 4.736236 4.251042 6.481611 6.185330 4.703691 4.782748 3.436671 3.667552 5.046262 6.035828 5.896493 5.090756 5.537164 7.078575 6.878044 2.508647 2.729230 3.695494 2.162876 3.405144 1.091585 3.874040 4.316005 2.155132 0.000000 6.894772 6.239848 5.237882 4.980425 5.802788 6.694642 4.960727 4.386861 4.126566 4.457168 4.193609 4.479856 4.495683 4.722887 4.670279 7.788979 6.722627 6.009791 7.469916 4.677383 4.984748 5.345570 5.261322 6.928981 5.674854 5.749893 6.866438 7.857830 7.872349 7.255440 7.161445 8.782301 8.823702 5.126717 4.291326 4.906175 2.852605 2.429169 2.428867 1.401717 3.417888 1.398509 3.414879 0.000000 8.543091 7.668011 6.675214 6.710954 7.721653 8.563526 5.984796 6.058423 5.368520 5.356721 5.157250 4.969107 5.649989 6.295860 6.476384 9.388461 7.914545 8.035350 9.420268 5.123002 5.860549 6.933324 7.222169 7.140707 6.163756 6.387357 7.277384 8.013893 7.949890 7.395995 7.643980 8.847670 8.762645 5.872163 4.633074 4.853004 3.436752 2.150108 3.878539 1.096096 2.467981 3.402066 4.970087 2.166088 0.000000 5.327740 5.025724 4.158599 3.532953 3.964927 4.849229 4.500515 3.243424 3.716822 4.320500 4.236234 4.968175 4.335318 3.927908 3.371917 6.233811 5.763770 4.046236 5.492142 5.004941 5.123543 4.501755 3.611494 7.040180 5.649195 5.588513 6.839983 7.989145 8.052658 7.399218 7.066991 8.954878 9.072245 4.887440 4.653648 5.519720 3.433033 3.876874 2.148887 3.402892 4.973118 1.095848 2.469218 2.163871 4.314890 0.000000 7.639054 7.080505 6.023626 5.554900 6.276675 7.270704 5.821769 4.781487 4.601998 5.184476 4.404938 4.725882 4.385614 4.559115 4.748144 8.563449 7.650976 6.302297 7.970018 5.403694 4.699250 4.984301 5.283764 8.006713 6.736676 6.722443 7.799178 8.838295 8.919183 8.348845 8.002952 9.730084 9.880109 6.194417 5.385077 5.984510 3.946649 3.421836 3.422132 2.175252 4.320835 2.173326 4.319663 1.094159 2.505909 2.505424 0.000000 C27H19O(1-) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:44,40,42,13,14,6,1,28,29,38,39,11,15,5,2,27,24,10,35,37,9,8,4,3,26,7,25,34/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHC3C3C3C3C3C3HHHHOC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s9;s11;s11;s13;s8s14;s1;s2;s5;s6;s10;s13;s14;s15;;s24;s7s25;s26;s27;s24s28;s24;s27;s28;s29;s25;s34;s35;s35;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2590463 0.1745948 0.1454181 1 -1114.38322744 0.0000 PT403S 2022-03-13T20:15:18.000 GINC-C204-1 UVIQOCSI 2022-03-13T00:00:00.000 0 TSwit wfn -1 1 Version=ES64L-G16RevC.01 HF=-1114.3832274 S2=0. S2-1=0. S2A=0. RMSD=1.063e-09 PG=C01 [X(C27H19O1)] 0 -2.6570936636 -2.0236742072 -1.9991153173 0 -1.7435859891 -2.0352219457 -0.9644962799 0 -1.4831804482 -0.8752414819 -0.1987543268 0 -2.1939723877 0.3194107925 -0.4914122333 0 -3.1255012348 0.3028165935 -1.5566034727 0 -3.3522971284 -0.8390849183 -2.3007072728 0 -0.5036378564 -0.9026062554 0.8755512237 0 -1.9392261565 1.5195435686 0.2979061958 0 -1.0248322503 1.4415405961 1.3779288092 0 -0.3349465543 0.212277956 1.6413929426 0 -0.758245307 2.5952212701 2.1532774688 0 -0.0439795592 2.5181836837 2.9788898837 0 -1.3673396084 3.800134379 1.8693454812 0 -2.2722015536 3.8843903951 0.7937395819 0 -2.5513186805 2.7666846035 0.0300948152 0 -2.8401911992 -2.9321515631 -2.5803549735 0 -1.1992633202 -2.9509248782 -0.7227804502 0 -3.6862297273 1.2057325568 -1.8063968687 0 -4.077450142 -0.8199772149 -3.1196494237 0 0.4067439908 0.200245351 2.445593776 0 -1.1460169941 4.6863178782 2.4712991057 0 -2.7556000991 4.837123464 0.5584986943 0 -3.253225008 2.8672268816 -0.8002524782 0 1.9590704608 -3.8094359201 0.52494607 0 1.3299217756 -2.5512453608 0.2207178583 0 0.3111962886 -2.1104266968 1.1515789167 0 0.1946184568 -2.7528546929 2.381416745 0 0.9354020936 -3.8923857293 2.7245877681 0 1.7968000654 -4.4253485389 1.753702836 0 2.6191667413 -4.2371814753 -0.2364516604 0 -0.543807753 -2.3583101381 3.0899935311 0 0.7939129658 -4.383141099 3.6913725018 0 2.3332774182 -5.3607254124 1.9546115564 0 1.3723443006 -2.1327849444 -1.0905441794 0 2.4049280287 -1.2989543666 -0.5689324021 0 3.4096858265 -1.7366112182 -0.6705590929 0 2.2728881272 0.123371331 -0.7477192751 0 3.270464135 1.0094789419 -0.2618930642 0 1.1588730153 0.7143608291 -1.3940002614 0 3.1336953856 2.3880805025 -0.373721291 0 4.1565099283 0.5906398926 0.2293142372 0 1.027218543 2.0954819194 -1.4959443637 0 0.3860174108 0.0610041918 -1.8031167095 0 2.0042663699 2.9536672431 -0.9814318851 0 3.9193428699 3.0388627452 0.0271120722 0 0.1394587447 2.5110730769 -1.9858924571 0 1.8925410284 4.0396457242 -1.0545948417 Gaussian 16 13-Mar-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 135 C1[X(C27H19O)] UwB97XD def2SVPP SP #UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=NONE #SCF=Tight geom=check guess=read output=wfx 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:44,40,42,13,14,6,1,28,29,38,39,11,15,5,2,27,24,10,35,37,9,8,4,3,26,7,25,34/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHC3C3C3C3C3C3HHHHOC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s9;s11;s11;s13;s8s14;s1;s2;s5;s6;s10;s13;s14;s15;;s24;s7s25;s26;s27;s24s28;s24;s27;s28;s29;s25;s34;s35;s35;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=TSwit.chk #UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFin 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,25=1,30=1,70=2201,72=20,74=-58,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=20/2 99/5=1,6=200,9=1/99 TSwit wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "TSwit.chk" Charge = -1 Multiplicity = 1 def2SVPP (5D, 7F) 458 A 430 A 430 776 458 95 95 2474.7982882986 47 47 47 1.00e+00 60 F 0.000000 1.380241 0.000000 2.436857 1.414117 0.000000 2.824482 2.443553 1.420587 0.000000 2.414080 2.779695 2.434911 1.415151 0.000000 1.406242 2.409181 2.813025 2.440774 1.381690 0.000000 3.762695 2.491197 1.454092 2.493821 3.773935 4.267026 0.000000 4.283227 3.777339 2.487900 1.458848 2.515329 3.783212 2.874265 0.000000 5.106507 4.253403 2.839629 2.473964 3.784307 4.914337 2.453375 1.417268 0.000000 4.862628 3.718357 2.426372 2.831309 4.245300 5.074438 1.363062 2.467309 1.434030 0.000000 6.494781 5.668546 4.254609 3.772931 4.962080 6.193670 3.732587 2.448306 1.415349 2.473788 0.000000 7.227543 6.258791 4.866627 4.636817 5.913910 7.077455 4.041921 3.431751 2.164326 2.681559 1.094416 0.000000 7.109515 6.497969 5.113668 4.286250 5.201874 6.546125 4.883582 2.827998 2.433468 3.740389 1.379648 2.150760 0.000000 6.546251 6.197793 4.925616 3.790358 4.368055 5.749211 5.103905 2.439103 2.804411 4.237438 2.408810 3.406813 1.408120 0.000000 5.203501 4.969904 3.802225 2.527611 2.986292 4.367583 4.286197 1.414829 2.429573 3.746142 2.784316 3.878646 2.419229 1.382145 0.000000 1.093936 2.148959 3.427007 3.918410 3.405068 2.172874 4.639162 5.377147 6.171930 5.829824 7.569255 8.272252 8.203219 7.627081 6.274921 0.000000 2.148044 1.092349 2.159554 3.426087 3.872013 3.403715 2.689641 4.644829 4.872079 4.042550 6.263062 6.704341 7.233545 7.083259 5.923338 2.478625 0.000000 3.394898 3.871233 3.430509 2.177518 1.091820 2.130055 4.665493 2.752924 4.156750 4.909715 5.116912 6.155281 5.061547 3.991916 2.664075 4.293819 4.963570 0.000000 2.172992 3.401239 3.907034 3.428312 2.147088 1.094019 5.361025 4.661013 5.887372 6.143241 7.105242 8.037685 7.319850 6.380017 5.011398 2.506577 4.309278 2.445646 0.000000 5.838524 4.609767 3.423604 3.924784 5.338994 6.143124 2.123702 3.443354 2.174887 1.094070 2.679283 2.420825 4.054459 4.845441 4.601237 6.753863 4.748445 5.986891 7.219472 0.000000 8.203167 7.572376 6.178496 5.380125 6.273551 7.626912 5.847661 3.921897 3.426182 4.622079 2.150393 2.484540 1.093916 2.173841 3.408716 9.296801 8.278433 6.071724 8.376831 4.747270 0.000000 7.322680 7.111457 5.901152 4.671987 5.017013 6.383608 6.173844 3.426472 3.898334 5.331174 3.399834 4.311457 2.172771 1.093944 2.146546 8.379809 8.044722 4.432359 6.875962 5.921333 2.504457 0.000000 5.070854 5.132250 4.183411 2.776466 2.676673 3.999741 4.957841 2.179173 3.426775 4.639691 3.875855 4.970212 3.399064 2.130220 1.091906 6.080473 6.170547 1.990071 4.433331 5.571686 4.295634 2.444244 0.000000 5.555970 4.367601 4.580647 5.943747 6.862677 6.709540 3.825901 6.606534 6.099509 4.762683 7.145271 7.076215 8.412965 8.784696 7.989609 5.783203 3.502704 7.902942 7.658950 4.709156 9.252442 9.848464 8.573331 0.000000 4.593722 3.334286 3.301286 4.600611 5.581696 5.586793 2.551227 5.221552 4.777692 3.525218 5.880591 5.932472 7.094591 7.397368 6.586406 5.037950 2.728866 6.586794 6.587489 3.656916 7.973563 8.449472 7.169899 1.439245 0.000000 4.329566 2.950519 2.562981 3.857383 4.996888 5.191895 1.482895 4.355438 3.801668 2.460158 4.928512 4.988913 6.186065 6.537570 5.765235 4.953161 2.549735 5.977119 6.258504 2.650058 7.075371 7.617443 6.425868 2.448426 1.448663 0.000000 5.277597 3.932781 3.605236 4.837078 5.989017 6.177816 2.485681 5.210345 4.481852 3.101626 5.437087 5.310155 6.756004 7.256648 6.598045 5.819055 3.408545 6.947602 7.228300 2.961404 7.559542 8.344734 7.320926 2.770584 2.449118 1.392410 0.000000 6.221855 4.922944 4.847539 6.154256 7.240114 7.277403 3.798494 6.590998 5.840101 4.431181 6.729330 6.489935 8.075204 8.631057 7.985032 6.581761 4.162630 8.238939 8.289963 4.136054 8.831230 9.722128 8.698360 2.427592 2.867694 2.457513 1.401805 0.000000 6.299909 5.063166 5.212832 6.593902 7.585692 7.470792 4.298009 7.170703 6.520982 5.105344 7.481732 7.287125 8.813837 9.302154 8.579178 6.520382 4.157318 8.628267 8.441272 4.879251 9.601957 10.389718 9.230769 1.384024 2.465823 2.815748 2.399635 1.403094 0.000000 5.987113 4.940879 5.304085 6.632786 7.440134 7.174022 4.701899 7.362362 6.937783 5.661340 7.987455 7.941393 9.215479 9.536598 8.709713 6.082892 4.058495 8.476324 8.052005 5.637281 10.056707 10.576534 9.234472 1.094724 2.171068 3.431682 3.864569 3.423697 2.161576 0.000000 5.520597 4.240606 3.727972 4.766519 5.944544 6.265406 2.650366 4.978021 4.195404 2.958038 5.045879 4.903301 6.332032 6.872513 6.297512 6.144552 3.913829 6.822892 7.308404 2.804462 7.097339 7.941962 7.055579 3.866476 3.432321 2.133056 1.096823 2.162168 3.396581 4.959819 0.000000 7.061033 5.799029 5.711707 6.966860 8.053649 8.102864 4.661181 7.336712 6.525854 5.156997 7.312487 6.988417 8.657759 9.281671 8.701467 7.392337 5.050618 9.029543 9.100348 4.765427 9.354517 10.364710 9.440437 3.422424 3.960883 3.442208 2.175539 1.093404 2.182230 4.333666 2.500219 0.000000 7.188301 6.016725 6.270718 7.664396 8.614093 8.418951 5.393263 8.266623 7.607909 6.186751 8.537802 8.293233 9.880445 10.393759 9.675631 7.295798 5.045236 9.669437 9.352216 5.905674 10.644977 11.482244 10.319762 2.142539 3.450549 3.911281 3.399561 2.168626 1.096860 2.478879 4.310593 2.518264 0.000000 4.132043 3.120005 3.245108 4.369306 5.136145 5.045829 2.982982 5.121894 4.961413 3.984676 6.116848 6.340172 7.174005 7.282832 6.376187 4.539161 2.723558 6.103058 5.961627 4.345076 8.095001 8.266734 6.817645 2.401086 1.377068 2.480655 3.718338 4.224020 3.677737 2.590854 4.604280 5.316523 4.540481 0.000000 5.309869 4.231871 3.928607 4.875961 5.841816 6.029607 3.271602 5.250430 4.802482 3.830963 5.707950 5.758015 6.795286 7.113331 6.438372 5.850165 3.967729 6.701267 6.982607 3.915062 7.594452 8.096518 7.030311 2.774505 1.829595 2.828844 3.962809 4.442147 3.941928 2.964729 4.817159 5.500707 4.782404 1.426037 0.000000 6.217176 5.170278 4.990461 5.971625 6.903116 7.013369 4.289537 6.336508 5.827684 4.813062 6.641572 6.584038 7.741230 8.125495 7.503610 6.643613 4.766518 7.765277 7.930666 4.741253 8.478191 9.095896 8.099786 2.798235 2.404875 3.613940 4.547963 4.721913 3.963301 2.658237 5.491664 5.733484 4.602649 2.117570 1.100641 0.000000 5.520916 4.564930 3.925129 4.478501 5.461603 5.914457 3.375905 4.559006 4.138950 3.537876 4.869661 4.999062 5.798178 6.097475 5.555634 6.232043 4.637645 6.148446 6.844177 3.699412 6.547631 7.015081 6.170043 4.145495 2.996770 3.527807 4.731107 5.474677 5.212929 4.404058 5.368478 6.496273 6.114046 2.453314 1.439587 2.181238 0.000000 6.881417 5.908008 5.114029 5.512616 6.563842 7.171814 4.381061 5.264448 4.617929 4.154156 4.957633 4.874874 5.817144 6.332505 6.088200 7.632288 5.989631 7.128787 8.093548 4.023212 6.363552 7.185914 6.804379 5.055770 4.083794 4.526475 5.532004 6.196762 5.980942 5.286992 6.093096 7.130355 6.809605 3.763422 2.484409 2.779820 1.419990 0.000000 4.735462 4.021063 3.306946 3.494599 4.307165 4.856539 3.244902 3.620647 3.602909 3.420116 4.449287 4.880861 5.152977 5.158252 4.472762 5.540488 4.409724 4.887386 5.722861 3.946200 6.002458 6.011033 4.945096 4.978695 3.647020 3.895889 5.215855 6.183431 6.060660 5.290572 5.696194 7.209628 7.035560 2.871218 2.507355 3.405406 1.417031 2.414038 0.000000 7.459137 6.610786 5.656450 5.716405 6.702617 7.496397 5.061570 5.190373 4.610593 4.563582 4.644979 4.621098 5.223463 5.729366 5.711899 8.298278 6.884864 7.068372 8.356577 4.491261 5.629563 6.445979 6.419055 6.371543 5.291871 5.525361 6.531322 7.340046 7.261958 6.646629 6.931780 8.237051 8.130547 4.904530 3.763434 4.144559 2.451483 1.389875 2.782486 0.000000 7.630579 6.567455 5.842787 6.397002 7.503335 8.051541 4.936029 6.166487 5.374910 4.723379 5.645777 5.377704 6.595716 7.245392 7.054773 8.322147 6.491030 8.125948 9.000194 4.373219 7.065258 8.119005 7.819656 4.927150 4.226242 4.788817 5.613117 6.058007 5.749098 5.088047 6.242818 6.930469 6.459069 4.112256 2.697370 2.604538 2.172778 1.096261 3.411200 2.154204 0.000000 5.549305 5.002250 4.100000 3.813081 4.523540 5.332868 4.117772 3.514171 3.591337 3.904464 4.093219 4.620637 4.468213 4.396478 3.947814 6.435053 5.569670 4.806728 6.098685 4.417311 5.212907 5.103631 4.404745 6.310341 4.962926 5.021129 6.263667 7.326383 7.326233 6.650056 6.582949 8.302725 8.319084 4.261655 3.778840 4.587194 2.449644 2.781085 1.391122 2.404630 3.877310 0.000000 3.693890 3.103653 2.635230 2.905803 3.528456 3.877209 2.982498 3.456645 3.743718 3.522403 4.835768 5.393535 5.526512 5.331798 4.394236 4.468949 3.570988 4.230084 4.736236 4.251042 6.481611 6.185330 4.703691 4.782748 3.436671 3.667552 5.046262 6.035828 5.896493 5.090756 5.537164 7.078575 6.878044 2.508647 2.729230 3.695494 2.162876 3.405144 1.091585 3.874040 4.316005 2.155132 0.000000 6.894772 6.239848 5.237882 4.980425 5.802788 6.694642 4.960727 4.386861 4.126566 4.457168 4.193609 4.479856 4.495683 4.722887 4.670279 7.788979 6.722627 6.009791 7.469916 4.677383 4.984748 5.345570 5.261322 6.928981 5.674854 5.749893 6.866438 7.857830 7.872349 7.255440 7.161445 8.782301 8.823702 5.126717 4.291326 4.906175 2.852605 2.429169 2.428867 1.401717 3.417888 1.398509 3.414879 0.000000 8.543091 7.668011 6.675214 6.710954 7.721653 8.563526 5.984796 6.058423 5.368520 5.356721 5.157250 4.969107 5.649989 6.295860 6.476384 9.388461 7.914545 8.035350 9.420268 5.123002 5.860549 6.933324 7.222169 7.140707 6.163756 6.387357 7.277384 8.013893 7.949890 7.395995 7.643980 8.847670 8.762645 5.872163 4.633074 4.853004 3.436752 2.150108 3.878539 1.096096 2.467981 3.402066 4.970087 2.166088 0.000000 5.327740 5.025724 4.158599 3.532953 3.964927 4.849229 4.500515 3.243424 3.716822 4.320500 4.236234 4.968175 4.335318 3.927908 3.371917 6.233811 5.763770 4.046236 5.492142 5.004941 5.123543 4.501755 3.611494 7.040180 5.649195 5.588513 6.839983 7.989145 8.052658 7.399218 7.066991 8.954878 9.072245 4.887440 4.653648 5.519720 3.433033 3.876874 2.148887 3.402892 4.973118 1.095848 2.469218 2.163871 4.314890 0.000000 7.639054 7.080505 6.023626 5.554900 6.276675 7.270704 5.821769 4.781487 4.601998 5.184476 4.404938 4.725882 4.385614 4.559115 4.748144 8.563449 7.650976 6.302297 7.970018 5.403694 4.699250 4.984301 5.283764 8.006713 6.736676 6.722443 7.799178 8.838295 8.919183 8.348845 8.002952 9.730084 9.880109 6.194417 5.385077 5.984510 3.946649 3.421836 3.422132 2.175252 4.320835 2.173326 4.319663 1.094159 2.505909 2.505424 0.000000 C27H19O(1-) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:44,40,42,13,14,6,1,28,29,38,39,11,15,5,2,27,24,10,35,37,9,8,4,3,26,7,25,34/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHC3C3C3C3C3C3HHHHOC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s9;s11;s11;s13;s8s14;s1;s2;s5;s6;s10;s13;s14;s15;;s24;s7s25;s26;s27;s24s28;s24;s27;s28;s29;s25;s34;s35;s35;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2590463 0.1745948 0.1454181 1 -1114.38322744 0.0000 PT416.200S 2022-03-13T20:15:29.000 GINC-C204-1 UVIQOCSI 2022-03-13T00:00:00.000 0 TSwit wfx -1 1 Version=ES64L-G16RevC.01 HF=-1114.3832274 S2=0. S2-1=0. S2A=0. RMSD=1.207e-09 PG=C01 [X(C27H19O1)] 0 -2.6570936636 -2.0236742072 -1.9991153173 0 -1.7435859891 -2.0352219457 -0.9644962799 0 -1.4831804482 -0.8752414819 -0.1987543268 0 -2.1939723877 0.3194107925 -0.4914122333 0 -3.1255012348 0.3028165935 -1.5566034727 0 -3.3522971284 -0.8390849183 -2.3007072728 0 -0.5036378564 -0.9026062554 0.8755512237 0 -1.9392261565 1.5195435686 0.2979061958 0 -1.0248322503 1.4415405961 1.3779288092 0 -0.3349465543 0.212277956 1.6413929426 0 -0.758245307 2.5952212701 2.1532774688 0 -0.0439795592 2.5181836837 2.9788898837 0 -1.3673396084 3.800134379 1.8693454812 0 -2.2722015536 3.8843903951 0.7937395819 0 -2.5513186805 2.7666846035 0.0300948152 0 -2.8401911992 -2.9321515631 -2.5803549735 0 -1.1992633202 -2.9509248782 -0.7227804502 0 -3.6862297273 1.2057325568 -1.8063968687 0 -4.077450142 -0.8199772149 -3.1196494237 0 0.4067439908 0.200245351 2.445593776 0 -1.1460169941 4.6863178782 2.4712991057 0 -2.7556000991 4.837123464 0.5584986943 0 -3.253225008 2.8672268816 -0.8002524782 0 1.9590704608 -3.8094359201 0.52494607 0 1.3299217756 -2.5512453608 0.2207178583 0 0.3111962886 -2.1104266968 1.1515789167 0 0.1946184568 -2.7528546929 2.381416745 0 0.9354020936 -3.8923857293 2.7245877681 0 1.7968000654 -4.4253485389 1.753702836 0 2.6191667413 -4.2371814753 -0.2364516604 0 -0.543807753 -2.3583101381 3.0899935311 0 0.7939129658 -4.383141099 3.6913725018 0 2.3332774182 -5.3607254124 1.9546115564 0 1.3723443006 -2.1327849444 -1.0905441794 0 2.4049280287 -1.2989543666 -0.5689324021 0 3.4096858265 -1.7366112182 -0.6705590929 0 2.2728881272 0.123371331 -0.7477192751 0 3.270464135 1.0094789419 -0.2618930642 0 1.1588730153 0.7143608291 -1.3940002614 0 3.1336953856 2.3880805025 -0.373721291 0 4.1565099283 0.5906398926 0.2293142372 0 1.027218543 2.0954819194 -1.4959443637 0 0.3860174108 0.0610041918 -1.8031167095 0 2.0042663699 2.9536672431 -0.9814318851 0 3.9193428699 3.0388627452 0.0271120722 0 0.1394587447 2.5110730769 -1.9858924571 0 1.8925410284 4.0396457242 -1.0545948417