Gaussian 16 GINC-C205-11 UVIQOSKI wit optimization ES64L-G16RevC.01 14-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 FOpt #UwB97XD/Def2SVPP Opt SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=None #guess=(mix,always) 340.2882999999998 -1 1 AuxInfo=1/0/N:25,21,23,44,32,42,34,2,19,20,45,31,4,40,36,1,12,7,16,18,5,11,6,10,3,8,9,15/E:(2,3)(9,10)/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:47C3C3C3C3C3C3C3C3C3C3C3C3HHOC3HC3C3C3C3HC3HC3HHHHHC3C3HC3HC3HHHC3HC3HC3C3HH/rB:s1;s1;s2;s4;s3s5;;s7;s3s8;s9;s10;s7s11;s7;s12;s8;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s2;s11;s31;s32;s32;s34;s10s34;s31;s36;s4;s6;s40;s40;s42;s42;s5s44;s45;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/31581/uviqoski.QQs8HyYPG0/Gau-3834172.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/31581/uviqoski.QQs8HyYPG0/" Mem=211Gb NProcShared=64 Chk=wit.chk #UwB97XD/Def2SVPP Opt SCRF=(PCM,solvent=TetraHydroFuran) Integral=Ultr 1/18=20,19=15,26=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=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 1/18=20,19=15,26=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 1/18=20,19=15,26=6/3(-5) 2/9=110/2 99/9=1/99 wit optimization Add virtual bond connecting atoms O15 and C8 Dist= 3.30D+00. Add virtual bond connecting atoms C16 and C8 Dist= 3.55D+00. 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 R52 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 15 16 16 18 18 19 19 20 20 21 21 23 23 25 31 31 32 32 34 34 36 40 40 42 42 44 44 45 2 3 29 4 30 6 9 5 39 6 45 40 8 12 13 9 15 16 10 11 36 12 31 14 16 17 18 19 20 21 22 23 24 25 26 25 27 28 32 37 33 34 35 36 38 41 42 43 44 45 47 46 1.413 1.3813 1.0938 1.3736 1.0942 1.4343 1.4866 1.4214 1.0947 1.4272 1.424 1.4228 1.45 1.3601 1.0945 1.4241 1.7463 1.8765 1.4223 1.4359 1.4328 1.4302 1.4136 1.0959 1.1903 1.1006 1.4346 1.4222 1.4189 1.3892 1.0963 1.3907 1.0919 1.4021 1.0962 1.3992 1.0961 1.0942 1.3808 1.0962 1.0939 1.4144 1.0953 1.3777 1.093 1.0928 1.3748 1.0942 1.4177 1.3744 1.0942 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 A85 2 2 3 1 1 4 1 1 6 2 2 5 4 4 6 3 3 5 8 8 12 7 7 7 9 9 3 3 8 9 9 11 10 10 12 7 7 11 8 8 15 15 17 16 16 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 11 11 32 31 31 33 32 32 35 10 10 34 6 6 41 40 40 43 42 42 45 5 5 44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 16 16 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 42 42 42 44 44 44 45 45 45 3 29 29 4 30 30 6 9 9 5 39 39 6 45 45 5 40 40 12 13 13 9 15 16 15 16 8 10 10 11 36 36 12 31 31 11 14 14 17 18 17 18 18 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 32 37 37 33 34 34 35 36 36 34 38 38 41 42 42 43 44 44 45 47 47 44 46 46 121.8053 119.3713 118.8091 120.2843 119.4937 120.2082 118.6182 119.7315 121.6499 120.2636 120.7453 118.9909 119.3428 121.5302 119.1268 119.667 121.8894 118.4425 122.0324 116.9963 120.9532 117.4147 116.6673 111.0323 125.3406 121.8783 119.6093 120.1775 119.9723 120.7763 122.7859 116.3986 117.9959 120.3747 121.5873 121.148 120.046 118.7842 108.2604 132.9559 110.507 106.664 117.3363 120.4477 123.0693 116.4808 121.614 118.8022 119.5806 121.4111 118.6132 119.9728 120.9802 119.2405 119.7789 121.2673 118.9099 119.8228 118.2279 120.8092 120.9623 121.6088 118.2423 120.1481 120.834 118.6607 120.5024 119.6069 121.1068 119.286 121.8256 118.9159 119.2585 118.2564 121.1823 120.5607 120.0205 120.2994 119.68 119.9718 119.8141 120.2138 120.971 118.656 120.3729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 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 D129 D130 3 3 29 29 2 2 29 29 1 1 30 30 1 1 9 9 1 1 6 6 2 2 39 39 4 4 45 45 4 4 6 6 3 3 5 5 12 12 12 13 13 13 8 8 13 13 7 7 15 15 16 16 7 7 9 9 3 3 8 8 9 9 36 36 9 9 11 11 10 10 31 31 10 10 12 12 8 8 15 15 17 17 16 16 20 20 16 16 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 11 11 37 37 31 31 33 33 32 32 35 35 6 6 41 41 40 40 43 43 42 42 47 47 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 31 31 31 31 32 32 32 32 34 34 34 34 40 40 40 40 42 42 42 42 44 44 44 44 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 6 6 6 6 45 45 45 45 40 40 40 40 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 36 36 36 36 12 12 12 12 31 31 31 31 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 32 32 32 32 34 34 34 34 36 36 36 36 42 42 42 42 44 44 44 44 45 45 45 45 4 30 4 30 6 9 6 9 5 39 5 39 5 40 5 40 8 10 8 10 6 45 6 45 3 40 3 40 44 46 44 46 41 42 41 42 9 15 16 9 15 16 11 14 11 14 3 10 3 10 3 10 17 18 17 18 11 36 11 36 12 31 12 31 34 38 34 38 7 14 7 14 32 37 32 37 19 20 19 20 19 20 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 33 34 33 34 35 36 35 36 10 38 10 38 43 44 43 44 45 47 45 47 5 46 5 46 -0.3571 -179.0088 178.2493 -0.4024 -0.8456 178.9301 -179.4596 0.3161 0.8459 -179.0007 179.4879 -0.3586 1.5472 -178.8356 -178.224 1.3932 -105.539 68.8216 74.2297 -111.4097 -0.1209 -179.9818 179.7283 -0.1326 -1.0803 179.2893 178.784 -0.8464 -179.7907 0.3069 0.3481 -179.5543 0.7818 -178.9322 -179.5964 0.6896 -8.9534 179.2876 137.8536 172.5793 0.8202 -40.6138 3.3625 -178.3563 -178.23 0.0512 -176.5388 9.0888 -5.573 -179.9454 40.4566 -133.9158 2.1288 -163.3209 147.218 -18.2316 -178.3553 4.0042 -4.0152 178.3443 -1.7347 -179.4123 176.0507 -1.6268 179.3077 -0.6504 1.5709 -178.3872 2.0726 -176.2298 179.7204 1.418 0.5132 -179.8085 -177.0794 2.5988 127.9753 -52.5882 -160.9439 18.4926 -36.4454 142.9911 -179.1655 0.1756 1.362 -179.2968 179.0625 -0.3182 -1.4802 179.1391 -0.3186 179.4818 -179.6547 0.1457 0.5628 -179.5096 179.9352 -0.1372 -0.6585 179.628 179.5422 -0.1713 0.5389 -179.7481 -179.3881 0.325 -179.8803 0.7418 0.4475 -178.9304 178.9868 -0.8197 -0.3932 179.8003 -0.3749 179.5831 179.818 -0.224 179.9168 -0.0155 0.2093 -179.723 -0.5071 179.6856 179.5603 -0.247 0.3339 -179.7654 -179.8595 0.0412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 458 A 430 A 776 458 2433.5616211184 47 1.00e+00 60 F Berny optimization. local minimum Step number 50 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00654 0.00818 0.01267 0.01377 0.01591 0.01699 0.01722 0.01764 0.01789 0.01807 0.01832 0.01896 0.01925 0.01961 0.01978 0.01991 0.02003 0.02018 0.02034 0.02068 0.02074 0.02088 0.02101 0.02124 0.02132 0.02140 0.02148 0.02159 0.02164 0.02167 0.02171 0.02179 0.02196 0.02210 0.02231 0.02280 0.02305 0.02374 0.02497 0.02549 0.04311 0.05347 0.07129 0.09150 0.10810 0.13527 0.14700 0.15316 0.15776 0.15931 0.15958 0.15983 0.15995 0.15995 0.16000 0.16001 0.16001 0.16006 0.16013 0.16019 0.16060 0.16075 0.16104 0.16379 0.18907 0.19777 0.21688 0.21891 0.21954 0.22046 0.22158 0.22465 0.22593 0.22688 0.22903 0.23564 0.24378 0.24494 0.24854 0.25083 0.25720 0.26784 0.28550 0.30050 0.32609 0.33723 0.34105 0.34109 0.34116 0.34126 0.34146 0.34203 0.34246 0.34270 0.34288 0.34327 0.34328 0.34336 0.34340 0.34370 0.34381 0.34500 0.34568 0.34789 0.35994 0.36844 0.37578 0.38911 0.39211 0.39792 0.40137 0.40652 0.41135 0.41485 0.41694 0.41843 0.42568 0.42997 0.43085 0.43840 0.44170 0.44324 0.45795 0.46442 0.47201 0.47533 0.47685 0.48392 0.48753 0.48959 0.49318 0.49512 0.51641 0.54730 1.20005 -8.48569100e-09 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 R52 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 A85 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 D129 D130 2.66999 2.60530 2.06621 2.59580 2.06749 2.70178 2.82888 2.68526 2.06886 2.69542 2.69214 2.68972 2.68899 2.59086 2.07100 2.62389 4.47946 2.94316 2.71541 2.69682 2.69728 2.68297 2.68862 2.06958 2.49757 2.16102 2.92860 2.64357 2.63350 2.63547 2.07383 2.63783 2.06756 2.64307 2.07030 2.63899 2.07057 2.06930 2.59730 2.06940 2.06750 2.67755 2.06794 2.59919 2.06487 2.05984 2.59653 2.06761 2.68070 2.59584 2.06814 2.06921 2.12012 2.08480 2.07816 2.09808 2.08488 2.10023 2.08133 2.08916 2.11115 2.10016 2.10634 2.07668 2.08387 2.12071 2.07861 2.08253 2.12765 2.07300 2.14146 2.05537 2.08636 2.06326 2.01225 2.03797 1.95761 2.17200 2.13345 2.04615 2.10357 2.09180 2.13708 2.05426 2.06911 2.08857 2.12550 2.09696 2.10722 2.07897 1.78925 1.93495 1.99679 2.01852 1.77685 2.13684 2.07504 2.07082 2.11072 2.08114 2.09120 2.10955 2.03253 2.14101 2.09383 2.09563 2.09372 2.09711 2.09499 2.09108 2.08393 2.09810 2.10114 2.11305 2.06839 2.10174 2.10150 2.08773 2.09395 2.08899 2.10370 2.09049 2.11898 2.07677 2.08742 2.06563 2.10782 2.10864 2.09356 2.10284 2.08661 2.09594 2.09022 2.09698 2.10794 2.07188 2.10336 0.02189 -3.12022 -3.13555 0.00553 -0.02116 -3.10357 3.13622 0.05381 -0.00353 3.13531 3.13859 -0.00576 0.00273 -3.13343 3.08438 -0.05178 -1.70245 1.43361 1.49935 -1.64778 -0.01447 3.12449 3.12984 -0.01439 0.01485 -3.13201 -3.12417 0.01216 -3.13369 0.00526 0.00527 -3.13896 -0.07824 3.11342 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0.00000 0.00004 0.00001 0.00005 -0.00003 0.00001 -0.00006 -0.00004 -0.00002 -0.00000 -0.00001 0.00005 -0.00005 0.00001 -0.00000 0.00005 0.00003 0.00001 0.00006 0.00004 -0.00004 -0.00001 -0.00006 -0.00003 0.00005 0.00005 0.00002 0.00002 0.00002 0.00002 -0.00000 -0.00003 0.00003 -0.00000 -0.00005 -0.00007 -0.00005 -0.00007 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00001 0.00006 0.00003 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00005 -0.00006 -0.00008 -0.00007 -0.00009 -0.00003 -0.00003 -0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00006 0.00004 -0.00002 0.00004 -0.00002 0.00002 -0.00000 0.00005 0.00003 -0.00005 -0.00002 0.00001 0.00004 0.00002 -0.00001 0.00005 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00002 0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 2.66999 2.60530 2.06621 2.59580 2.06749 2.70178 2.82887 2.68525 2.06886 2.69542 2.69214 2.68973 2.68897 2.59087 2.07100 2.62388 4.47941 2.94316 2.71540 2.69681 2.69728 2.68296 2.68863 2.06958 2.49758 2.16101 2.92860 2.64357 2.63352 2.63548 2.07383 2.63783 2.06756 2.64305 2.07030 2.63899 2.07057 2.06930 2.59730 2.06940 2.06750 2.67755 2.06794 2.59918 2.06487 2.05983 2.59653 2.06761 2.68070 2.59584 2.06814 2.06921 2.12011 2.08481 2.07816 2.09808 2.08488 2.10023 2.08133 2.08918 2.11112 2.10016 2.10634 2.07668 2.08386 2.12071 2.07861 2.08253 2.12764 2.07300 2.14145 2.05537 2.08637 2.06328 2.01226 2.03799 1.95756 2.17196 2.13343 2.04618 2.10357 2.09180 2.13709 2.05426 2.06912 2.08857 2.12550 2.09696 2.10723 2.07897 1.78927 1.93499 1.99679 2.01850 1.77686 2.13677 2.07512 2.07080 2.11075 2.08112 2.09120 2.10954 2.03260 2.14095 2.09382 2.09564 2.09372 2.09713 2.09499 2.09106 2.08392 2.09811 2.10114 2.11305 2.06839 2.10174 2.10150 2.08773 2.09395 2.08899 2.10370 2.09049 2.11898 2.07677 2.08743 2.06560 2.10781 2.10866 2.09356 2.10284 2.08661 2.09594 2.09022 2.09698 2.10794 2.07188 2.10336 0.02190 -3.12023 -3.13555 0.00550 -0.02112 -3.10356 3.13627 0.05383 -0.00358 3.13530 3.13856 -0.00575 0.00268 -3.13351 3.08436 -0.05184 -1.70248 1.43358 1.49929 -1.64784 -0.01443 3.12457 3.12984 -0.01435 0.01486 -3.13196 -3.12420 0.01217 -3.13375 0.00522 0.00525 -3.13897 -0.07825 3.11347 3.06871 -0.02276 -0.00056 -2.38533 -2.99781 3.13967 0.75490 0.14242 0.01373 -3.13548 -3.12647 0.00750 3.11968 -0.01621 -0.75653 2.39077 -0.17828 2.96902 -0.47236 -2.35722 2.82354 0.93868 -3.11624 0.03545 0.01992 -3.11158 -0.00671 3.13798 3.12526 -0.01324 3.13987 0.00245 0.00817 -3.12926 -0.00971 3.13938 3.12872 -0.00537 0.00872 -3.13648 -3.12967 0.00831 0.99973 -2.17613 -3.06896 0.03836 -0.89325 2.21407 3.13631 -0.02215 0.02891 -3.12955 -3.13916 0.01725 -0.03053 3.12588 -0.00945 3.13156 -3.13408 0.00693 0.01277 -3.12437 3.13861 0.00147 -0.00883 3.13801 3.13334 -0.00301 0.00723 -3.13962 -3.13881 -0.00247 3.13899 0.00139 0.00107 -3.13652 3.13289 -0.00672 -0.00472 3.13886 0.00178 3.13918 -3.13783 -0.00043 3.13695 0.01585 0.04673 -3.07438 0.00204 3.13400 -3.11914 0.01281 -0.01257 3.13169 3.13870 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.000508 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.913199e-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 R52 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 15 16 16 18 18 19 19 20 20 21 21 23 23 25 31 31 32 32 34 34 36 40 40 42 42 44 44 45 2 3 29 4 30 6 9 5 39 6 45 40 8 12 13 9 15 16 10 11 36 12 31 14 16 17 18 19 20 21 22 23 24 25 26 25 27 28 32 37 33 34 35 36 38 41 42 43 44 45 47 46 1.4129 1.3787 1.0934 1.3736 1.0941 1.4297 1.497 1.421 1.0948 1.4264 1.4246 1.4233 1.423 1.371 1.0959 1.3885 2.3704 1.5575 1.4369 1.4271 1.4273 1.4198 1.4228 1.0952 1.3217 1.1436 1.5497 1.3989 1.3936 1.3946 1.0974 1.3959 1.0941 1.3987 1.0956 1.3965 1.0957 1.095 1.3744 1.0951 1.0941 1.4169 1.0943 1.3754 1.0927 1.09 1.374 1.0941 1.4186 1.3737 1.0944 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 2 2 3 1 1 4 1 1 6 2 2 5 4 4 6 3 3 5 8 8 12 7 7 7 9 9 3 3 8 9 9 11 10 10 12 7 7 11 8 8 15 15 17 16 16 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 11 11 32 31 31 33 32 32 35 10 10 34 6 6 41 40 40 43 42 42 45 5 5 44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 16 16 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 42 42 42 44 44 44 45 45 45 3 29 29 4 30 30 6 9 9 5 39 39 6 45 45 5 40 40 12 13 13 9 15 16 15 16 8 10 10 11 36 36 12 31 31 11 14 14 17 18 17 18 18 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 32 37 37 33 34 34 35 36 36 34 38 38 41 42 42 43 44 44 45 47 47 44 46 46 121.4737 119.4504 119.0697 120.211 119.4548 120.3342 119.2513 119.6998 120.9602 120.3303 120.6844 118.9852 119.3968 121.5076 119.0954 119.3202 121.9051 118.7739 122.6964 117.7638 119.5398 118.2163 115.2934 116.7671 112.1626 124.4465 122.2377 117.2359 120.5256 119.8514 122.4458 117.7004 118.5512 119.6664 121.7821 120.1471 120.7351 119.1164 102.5162 110.8645 114.4074 115.6529 101.806 122.4317 118.8909 118.6491 120.9355 119.2404 119.817 120.8681 116.4551 122.671 119.9677 120.071 119.9613 120.1554 120.0343 119.8099 119.4004 120.2124 120.3865 121.0688 118.51 120.4209 120.4069 119.6182 119.9745 119.6904 120.5332 119.7763 121.4086 118.9904 119.6006 118.3516 120.7689 120.8162 119.9519 120.484 119.5537 120.0883 119.7611 120.1484 120.7763 118.7098 120.5138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D128 D129 3 3 29 29 2 2 29 29 1 1 30 30 1 1 9 9 1 1 6 6 2 2 39 39 4 4 45 45 4 4 6 6 3 3 5 5 12 12 12 13 13 13 8 8 13 13 7 7 15 15 16 16 7 7 9 9 3 3 8 8 9 9 36 36 9 9 11 11 10 10 31 31 10 10 12 12 8 8 15 15 17 17 16 16 20 20 16 16 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 11 11 37 37 31 31 33 33 32 32 35 35 6 6 41 41 40 40 43 43 42 42 47 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 31 31 31 31 32 32 32 32 34 34 34 34 40 40 40 40 42 42 42 42 44 44 44 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 6 6 6 6 45 45 45 45 40 40 40 40 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 36 36 36 36 12 12 12 12 31 31 31 31 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 32 32 32 32 34 34 34 34 36 36 36 36 42 42 42 42 44 44 44 44 45 45 45 4 30 4 30 6 9 6 9 5 39 5 39 5 40 5 40 8 10 8 10 6 45 6 45 3 40 3 40 44 46 44 46 41 42 41 42 9 15 16 9 15 16 11 14 11 14 3 10 3 10 3 10 17 18 17 18 11 36 11 36 12 31 12 31 34 38 34 38 7 14 7 14 32 37 32 37 19 20 19 20 19 20 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 33 34 33 34 35 36 35 36 10 38 10 38 43 44 43 44 45 47 45 47 5 46 5 1.2542 -178.7754 -179.6537 0.3167 -1.2121 -177.8215 179.6924 3.083 -0.2021 179.6399 179.8278 -0.3302 0.1564 -179.5321 176.7218 -2.9668 -97.5432 82.1395 85.9066 -94.4106 -0.829 179.0199 179.3264 -0.8247 0.8507 -179.4509 -179.0018 0.6966 -179.5472 0.3013 0.3021 -179.8493 -4.4829 178.3858 175.8269 -1.3045 -0.032 -136.6722 -171.7639 179.8893 43.249 8.1573 0.7894 -179.649 -179.1305 0.4311 178.7412 -0.9313 -43.3473 136.9802 -10.2159 170.1115 -27.0638 -135.0567 161.7753 53.7823 -178.5442 2.035 1.1443 -178.2765 -0.3846 179.7934 179.0633 -0.7587 179.8999 0.1398 0.4673 -179.2928 -0.5589 179.8724 179.2591 -0.3095 0.5007 -179.7063 -179.3154 0.4776 57.2819 -124.6801 -175.8351 2.2029 -51.1758 126.8622 179.699 -1.2673 1.6564 -179.3098 -179.8605 0.9897 -1.7475 179.1027 -0.544 179.4261 -179.5723 0.3978 0.7305 -179.0128 179.8262 0.0829 -0.503 179.7958 179.5268 -0.1744 0.4128 -179.8865 -179.8433 -0.1426 179.8505 0.0793 0.0614 -179.7097 179.5007 -0.3851 -0.2714 179.8427 0.1027 179.8614 -179.7831 -0.0244 179.7353 0.9091 2.6749 -176.1513 0.1166 179.5646 -178.7142 0.7338 -0.721 179.4332 179.8332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2882999999998 AuxInfo=1/0/N:25,21,23,44,32,42,34,2,19,20,45,31,4,40,36,1,12,7,16,18,5,11,6,10,3,8,9,15/E:(2,3)(9,10)/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:47C3C3C3C3C3C3C3C3C3C3C3C3HHOC3HC3C3C3C3HC3HC3HHHHHC3C3HC3HC3HHHC3HC3HC3C3HH/rB:s1;s1;s2;s4;s3s5;;s7;s3s8;s9;s10;s7s11;s7;s12;s8;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s2;s11;s31;s32;s32;s34;s10s34;s31;s36;s4;s6;s40;s40;s42;s42;s5s44;s45;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.412964 0.000000 1.381278 2.441643 0.000000 2.416798 1.373639 2.833696 0.000000 2.802596 2.423879 2.473918 1.421376 0.000000 2.421354 2.813606 1.434292 2.458690 1.427152 0.000000 4.739956 6.064729 3.825687 6.574035 5.965479 4.604285 0.000000 3.469085 4.717343 2.515985 5.167137 4.594839 3.295819 1.449967 0.000000 2.480836 3.795513 1.486582 4.319613 3.847979 2.550444 2.456041 1.424148 0.000000 3.196439 4.526960 2.521637 5.186226 4.817740 3.581299 2.809952 2.464770 1.422320 0.000000 4.528878 5.902209 3.844224 6.590812 6.162312 4.847656 2.430537 2.869826 2.484916 1.435890 0.000000 5.142596 6.534538 4.322053 7.154038 6.609832 5.225586 1.360110 2.458520 2.835541 2.456627 1.430152 0.000000 5.602859 6.869678 4.683768 7.312944 6.650391 5.326187 1.094478 2.177391 3.430368 3.903268 3.430178 2.139878 0.000000 6.220704 7.618911 5.417200 8.249644 7.684143 6.287723 2.131527 3.451508 3.930625 3.447722 2.180729 1.095871 2.471758 0.000000 4.013684 4.924178 3.174270 5.122067 4.497868 3.482987 2.724864 1.746317 2.820457 4.116762 4.611022 4.011992 2.792639 4.854067 0.000000 3.804709 4.791982 3.315997 5.280303 4.958919 4.017313 2.752582 1.876511 2.893475 4.068292 4.504507 3.935097 2.879454 4.760907 1.190300 0.000000 4.808120 5.837587 4.335298 6.374430 6.048745 5.065319 2.759366 2.454942 3.677179 4.660740 4.784714 3.942810 2.530246 4.560535 1.883053 1.100561 0.000000 3.549994 4.182815 3.475061 4.664670 4.627893 4.075179 4.128336 3.041058 3.627322 4.875302 5.571977 5.223854 4.313370 6.102939 2.110468 1.434556 2.172374 0.000000 4.275323 4.785299 4.557234 5.470278 5.724007 5.314622 5.041690 4.153778 4.687274 5.758552 6.361036 6.019696 5.167716 6.810566 3.417526 2.479596 2.758558 1.422204 0.000000 3.367231 3.579151 3.302093 3.702823 3.646273 3.455147 4.975100 3.671293 3.958312 5.314251 6.255143 6.071795 5.237095 7.034687 2.577873 2.508489 3.404837 1.418888 2.415678 0.000000 4.735910 4.857907 5.276065 5.484365 5.986373 5.900318 6.368469 5.366726 5.708971 6.788537 7.535066 7.320358 6.533239 8.148589 4.548301 3.759520 4.120002 2.454327 1.389165 2.784587 0.000000 4.864731 5.556027 5.116175 6.365733 6.596460 6.032256 4.904903 4.302921 4.958931 5.860348 6.238087 5.788516 4.946602 6.453111 3.797581 2.691545 2.579486 2.174142 1.096296 3.412922 2.152959 0.000000 3.936430 3.678028 4.242584 3.730138 4.054449 4.308915 6.315850 5.003629 5.128821 6.416346 7.445354 7.362603 6.588168 8.335735 3.959009 3.777709 4.575650 2.450289 2.779337 1.390657 2.404074 3.875598 0.000000 3.354445 3.581351 2.920642 3.394945 2.948181 2.687058 4.780468 3.428041 3.649052 5.054414 6.043611 5.884477 5.073665 6.869123 2.323599 2.735434 3.708647 2.165487 3.408071 1.091889 3.876459 4.319470 2.154842 0.000000 4.597689 4.353370 5.158907 4.701987 5.269727 5.489495 6.936833 5.740592 5.914933 7.095071 8.035909 7.932435 7.168559 8.851497 4.787665 4.290679 4.887224 2.856436 2.429195 2.431366 1.402134 3.417570 1.399197 3.416974 0.000000 5.572876 5.669332 6.224688 6.389913 7.000166 6.933835 7.136872 6.246820 6.592746 7.570068 8.239538 8.019600 7.268327 8.784984 5.514941 4.628006 4.823704 3.439234 2.149217 3.880738 1.096197 2.465819 3.402108 4.972617 2.166646 0.000000 4.315181 3.752058 4.592386 3.439232 3.766559 4.348957 7.051196 5.679065 5.672196 6.962920 8.091392 8.087787 7.355169 9.093630 4.625978 4.653216 5.510313 3.433116 3.875318 2.146856 3.402730 4.971599 1.096053 2.466060 2.164360 4.315579 0.000000 5.354895 4.875689 6.038294 5.149133 5.872492 6.293035 8.020612 6.807273 6.901405 8.048625 9.037939 8.992319 8.262579 9.918905 5.858741 5.384845 5.963200 3.950659 3.422009 3.424572 2.176010 4.320534 2.174976 4.321416 1.094248 2.507046 2.507283 0.000000 1.093842 2.170034 2.135557 3.399580 3.896211 3.413690 4.656931 3.576727 2.666452 3.088614 4.257038 4.910734 5.540939 5.931395 4.327569 3.838252 4.696436 3.647877 4.088846 3.835049 4.607872 4.474371 4.382128 4.052461 4.751551 5.296397 4.941674 5.512563 0.000000 2.171623 1.094163 3.420672 2.143947 3.419818 3.907589 6.849096 5.550292 4.652163 5.255780 6.583075 7.262300 7.652087 8.322287 5.752834 5.451539 6.434730 4.687497 4.991526 4.164685 4.833237 5.724400 3.973637 4.385198 4.334597 5.480569 4.058163 4.671516 2.488153 0.000000 5.531568 6.849381 4.993786 7.590694 7.232117 5.981734 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9.706744 6.076040 6.540821 7.653270 6.139326 7.023580 5.239040 7.111454 7.858626 5.344167 4.776889 6.334130 7.998857 4.958596 6.729269 5.933855 4.780180 8.954497 8.727753 9.611448 7.508065 7.573424 6.423154 9.981642 5.507056 2.467696 3.899214 4.987620 3.418463 4.314658 2.147870 1.094977 0.000000 6.125826 5.832696 5.345654 4.623833 3.427104 3.916226 7.955517 6.848259 6.261077 6.901505 8.017519 8.481420 8.570735 9.432781 5.742539 6.620336 7.692316 6.755082 7.934479 5.993192 8.385763 8.660744 6.567827 5.169134 7.770020 9.388634 6.286346 8.386642 7.202337 6.760829 8.871883 8.764571 9.607067 7.754726 7.922912 6.780887 9.783647 6.120135 4.778944 3.409408 4.316186 2.179754 2.501513 1.094410 2.143540 2.479290 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 0 340.2882999999998 AuxInfo=1/0/N:25,21,23,44,32,42,34,2,45,31,19,20,4,40,36,1,12,7,5,11,18,6,10,3,8,9,16,15/E:(2,3)(11,12)/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:47C3C3C3C3C3C3C3C3C3C3C3C3HHO1CHC3C3C3C3HC3HC3HHHHHC3C3HC3HC3HHHC3HC3HC3C3HH/rB:s1;s1;s2;s4;s3s5;;s7;s3s8;s9;s10;s7s11;s7;s12;;s8s15;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s2;s11;s31;s32;s32;s34;s10s34;s31;s36;s4;s6;s40;s40;s42;s42;s5s44;s45;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2612007 0.1740879 0.1418161 0.0000 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 6 1 1 8 6 1 6 6 6 6 1 6 1 6 1 1 1 1 1 6 6 1 6 1 6 1 1 1 6 1 6 1 6 6 1 1 0.000462233 0.000431062 0.001161047 -0.000376717 -0.000006559 0.000076509 -0.002145940 -0.002617503 0.000372058 0.000506562 0.000017503 0.000227047 -0.000076785 0.000053057 -0.000306256 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0.004487386 -0.000047750 0.000017478 0.000086399 -0.001405696 -0.001838382 -0.001336485 0.000100378 0.000120035 0.000114640 0.000882148 0.001655418 0.001859339 -0.000091091 -0.000124038 -0.000172495 -0.000029892 0.000086687 -0.000072631 0.000026126 0.000004604 0.000010798 0.000341959 -0.000342680 -0.000058616 -0.000254531 0.000032218 0.000128655 0.000258723 0.000161883 -0.000051546 -0.000004896 0.000043496 0.000014685 -0.000102168 0.000063980 -0.000166746 -0.000140696 -0.000118316 0.000105506 0.000015655 0.000010853 0.000024319 -0.000005355 0.000024477 0.000023624 0.256384730 0.034092708 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 22 -1114.43662519 0.0000 PT333186.600S 2022-03-14T18:05:12.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1114.4366252 0. 0. 0. 9.782E-9 2.954E-6 C01 [X(C27H19O1)] -1.2149172 0.9477274 3.361003 0.000000204 0.000001138 -0.000000429 0.000002941 0.000002715 -0.000002529 -0.000000366 -0.000006105 0.000002720 -0.000002038 0.000001777 -0.000001615 0.000000207 0.000003725 0.000000219 -0.000001793 -0.000002182 -0.000000181 0.000002852 0.000001733 0.000000864 -0.000011049 -0.000004112 0.000000200 0.000004620 0.000005087 -0.000003357 -0.000001518 -0.000001888 0.000001510 0.000004221 -0.000002241 0.000001157 -0.000000965 -0.000000362 0.000002286 0.000001301 -0.000002118 0.000002179 0.000000645 -0.000001986 0.000002056 -0.000004585 0.000002921 0.000005702 -0.000005662 -0.000011452 0.000003795 0.000001565 0.000002009 0.000000164 0.000002804 0.000006857 -0.000003931 -0.000000113 0.000002926 -0.000003831 0.000002780 0.000003670 -0.000000625 0.000007975 0.000000522 -0.000001039 0.000001983 0.000001036 0.000000769 -0.000001214 0.000004088 -0.000003643 0.000009990 0.000001283 -0.000000359 -0.000001902 -0.000000889 0.000002301 0.000003063 0.000002560 0.000000149 0.000000871 0.000001872 -0.000001254 0.000002147 0.000002653 -0.000001434 0.000001728 -0.000000036 -0.000000626 0.000000813 0.000001708 -0.000000924 -0.000001184 -0.000001768 0.000003720 -0.000000315 -0.000004312 0.000001901 0.000000521 -0.000002743 0.000002483 0.000001706 -0.000000891 0.000001288 0.000000187 -0.000002025 0.000001859 -0.000001774 -0.000001779 0.000001096 0.000000787 -0.000003067 0.000002407 0.000000502 -0.000000588 0.000000563 -0.000000453 0.000001747 -0.000001596 -0.000005766 0.000001281 -0.000005302 -0.000000880 -0.000002901 0.000001174 -0.000000076 0.000000474 -0.000001716 -0.000003278 -0.000000801 -0.000000735 -0.000004324 -0.000000837 -0.000003163 -0.000001845 -0.000000581 -0.000000426 -0.000002223 0.000001619 -0.000002136 -0.000003091 0.000000263 -0.000001708 340.2882999999998 AuxInfo=1/0/N:25,21,23,44,32,42,34,2,45,31,19,20,4,40,36,1,12,7,5,11,18,6,10,3,8,9,16,15/E:(2,3)(11,12)/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:47C3C3C3C3C3C3C3C3C3C3C3C3HHO1CHC3C3C3C3HC3HC3HHHHHC3C3HC3HC3HHHC3HC3HC3C3HH/rB:s1;s1;s2;s4;s3s5;;s7;s3s8;s9;s10;s7s11;s7;s12;;s8s15;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s2;s11;s31;s32;s32;s34;s10s34;s31;s36;s4;s6;s40;s40;s42;s42;s5s44;s45;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-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 0 340.2882999999998 AuxInfo=1/0/N:25,21,23,44,32,42,34,2,45,31,19,20,4,40,36,1,12,7,5,11,18,6,10,3,8,9,16,15/E:(2,3)(11,12)/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:47C3C3C3C3C3C3C3C3C3C3C3C3HHO1CHC3C3C3C3HC3HC3HHHHHC3C3HC3HC3HHHC3HC3HC3C3HH/rB:s1;s1;s2;s4;s3s5;;s7;s3s8;s9;s10;s7s11;s7;s12;;s8s15;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s2;s11;s31;s32;s32;s34;s10s34;s31;s36;s4;s6;s40;s40;s42;s42;s5s44;s45;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=wit.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 wit wavefunction stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "wit.chk" Charge = -1 Multiplicity = 1 def2SVPP (5D, 7F) 458 A 430 A 430 776 458 95 95 2472.1614746121 47 47 47 1.00e+00 60 F 0.000000 1.412897 0.000000 1.378665 2.435372 0.000000 2.415850 1.373637 2.824043 0.000000 2.802166 2.424338 2.464922 1.420976 0.000000 2.423046 2.815409 1.429722 2.458335 1.426356 0.000000 4.658060 6.013223 3.811630 6.587987 6.036097 4.672383 0.000000 3.422477 4.709637 2.527139 5.223262 4.700487 3.393612 1.422952 0.000000 2.487315 3.800384 1.496979 4.319800 3.844782 2.546985 2.412681 1.388504 0.000000 3.271131 4.547692 2.504916 5.106738 4.659210 3.424775 2.791248 2.453471 1.436932 0.000000 4.571273 5.906950 3.823579 6.514856 6.023831 4.718051 2.418807 2.852932 2.478464 1.427094 0.000000 5.124365 6.515492 4.316701 7.134980 6.593730 5.213480 1.371025 2.451981 2.820910 2.447262 1.419765 0.000000 5.496326 6.811473 4.685525 7.370244 6.806099 5.471554 1.095924 2.163032 3.393853 3.887067 3.412438 2.135965 0.000000 6.191299 7.589952 5.411797 8.229246 7.675988 6.286120 2.147990 3.444016 3.916037 3.439089 2.174467 1.095172 2.471095 0.000000 4.482321 5.326510 3.445848 5.332689 4.492725 3.428174 3.244375 2.370426 3.167032 4.404571 4.930993 4.428441 3.344588 5.251404 0.000000 3.867806 4.888589 3.076438 5.231516 4.690861 3.592716 2.539021 1.557451 2.607681 3.912770 4.397376 3.827363 2.673385 4.683198 1.321659 0.000000 4.759881 5.826045 4.100110 6.281095 5.817920 4.727538 2.513542 2.122579 3.420135 4.568615 4.757138 3.881531 2.191291 4.537782 2.074511 1.143560 0.000000 3.263634 4.031015 2.999899 4.502068 4.339181 3.617095 3.725524 2.558645 3.135053 4.533337 5.279892 4.920849 3.927683 5.832746 2.433504 1.549748 2.105858 0.000000 3.366663 4.154751 3.575965 4.974981 5.156960 4.528781 4.074463 3.131090 3.625999 4.843577 5.499297 5.146052 4.255345 5.988824 3.724076 2.585347 2.722280 1.398916 0.000000 3.520603 3.816173 3.332122 3.940000 3.786360 3.469653 4.929795 3.652855 3.956057 5.380929 6.316740 6.097936 5.157118 7.054416 2.795755 2.535885 3.227593 1.393590 2.401755 0.000000 3.690655 4.060567 4.299956 4.936946 5.449916 5.165982 5.434589 4.437914 4.696256 5.866605 6.650506 6.433724 5.639503 7.286563 4.862976 3.867305 4.046646 2.430607 1.394632 2.784355 0.000000 3.775789 4.783535 3.930519 5.727236 5.871158 5.066890 3.562553 2.957288 3.589470 4.603897 5.013023 4.538357 3.686441 5.272484 4.082014 2.788323 2.634242 2.158965 1.097426 3.395730 2.161336 0.000000 3.829645 3.708365 4.096479 3.882974 4.167053 4.261359 6.105063 4.821439 4.955593 6.318540 7.343357 7.221054 6.351050 8.188959 4.191207 3.833957 4.404331 2.426247 2.780869 1.395877 2.413319 3.878292 0.000000 4.008983 4.255369 3.504438 4.050944 3.547599 3.228922 5.097487 3.838091 4.130686 5.535126 6.471819 6.258735 5.315239 7.210088 2.364517 2.656769 3.463081 2.120776 3.373813 1.094107 3.877555 4.270452 2.189610 0.000000 3.909305 3.834022 4.527551 4.414805 5.005612 5.050868 6.321670 5.145997 5.272844 6.534387 7.493245 7.370470 6.559617 8.295353 5.055225 4.361720 4.738155 2.812466 2.418660 2.420155 1.398650 3.412631 1.396493 3.428693 0.000000 4.286341 4.640598 5.064896 5.670386 6.327177 6.059425 5.982729 5.139399 5.367571 6.387510 7.081408 6.873546 6.167631 7.654142 5.839398 4.746571 4.787935 3.421109 2.162503 3.879892 1.095556 2.489273 3.408006 4.972947 2.164942 0.000000 4.495679 4.074920 4.751389 3.936318 4.236072 4.630978 7.044994 5.723835 5.768081 7.114898 8.213611 8.152580 7.301469 9.140932 4.820575 4.699102 5.324411 3.416361 3.876560 2.163348 3.407478 4.973981 1.095698 2.535058 2.161500 4.314521 0.000000 4.616767 4.280028 5.404541 4.838105 5.630688 5.880538 7.374516 6.205055 6.248229 7.452770 8.448886 8.384245 7.619444 9.306545 6.122024 5.456685 5.810079 3.907471 3.412425 3.414713 2.167183 4.317949 2.167094 4.342884 1.095024 2.496815 2.495096 0.000000 1.093390 2.170459 2.135662 3.399189 3.895501 3.414370 4.508127 3.465602 2.674581 3.275138 4.386519 4.890605 5.321611 5.890502 4.941508 4.069823 4.760309 3.432106 3.112024 3.992453 3.408940 3.268999 4.229186 4.663388 3.965780 3.766235 5.035450 4.636273 0.000000 2.171067 1.094070 3.415057 2.145200 3.420776 3.909285 6.766569 5.517042 4.658141 5.321944 6.626418 7.241752 7.537368 8.285715 6.243435 5.681856 6.519836 4.648707 4.482691 4.441608 4.078724 5.084343 4.029879 5.030306 3.829220 4.440495 4.355017 4.022061 2.488486 0.000000 5.604893 6.863381 4.967856 7.471918 7.014442 5.789739 3.728556 4.275525 3.776995 2.463886 1.422758 2.483503 4.616281 2.713806 6.300373 5.818538 6.149273 6.676042 6.820359 7.690583 7.906869 6.279153 8.671512 7.836183 8.771645 8.249727 9.523427 9.682814 5.368893 7.516162 0.000000 5.654419 6.745265 5.150260 7.300039 6.919322 5.867861 4.854209 5.110120 4.275869 2.839108 2.435492 3.738636 5.829494 4.083114 7.065777 6.642203 7.133297 7.336905 7.477853 8.211764 8.427014 7.044294 9.086631 8.345995 9.187037 8.755138 9.862316 10.024725 5.485526 7.345573 1.374431 0.000000 6.665103 7.699759 6.213016 8.245622 7.886271 6.887844 5.830986 6.179631 5.369934 3.933137 3.429838 4.627649 6.755526 4.787478 8.125465 7.717233 8.173567 8.424126 8.528554 9.303360 9.455487 8.056188 10.162157 9.433184 10.234285 9.734267 10.931317 11.048471 6.466470 8.248992 2.146682 1.094074 0.000000 4.672760 5.601354 4.265946 6.082820 5.773373 4.889334 5.046598 4.897748 3.767350 2.444442 2.808957 4.228529 6.116958 4.866033 6.709331 6.333919 7.011326 6.825225 7.017516 7.522313 7.833208 6.766251 8.289288 7.647458 8.433660 8.214974 8.976885 9.212378 4.652376 6.204056 2.412792 1.416896 2.180272 0.000000 5.149962 5.859776 4.887987 6.260989 6.039667 5.369690 6.114764 5.869539 4.649614 3.433708 3.903238 5.322782 7.192827 5.943449 7.573515 7.246369 7.986994 7.628260 7.809444 8.210118 8.508370 7.626586 8.877802 8.322005 9.017944 8.866555 9.488925 9.721074 5.187741 6.381898 3.400449 2.177402 2.505540 1.094305 0.000000 3.390826 4.395835 2.890919 4.877762 4.542068 3.588967 4.217698 3.770640 2.510534 1.427338 2.442873 3.737944 5.313521 4.614225 5.494975 5.111390 5.880542 5.515949 5.786365 6.157209 6.602277 5.654155 6.929703 6.288944 7.133514 7.076387 7.612967 7.940701 3.496972 5.103090 2.794966 2.424783 3.411019 1.375430 2.141088 0.000000 6.590149 7.887038 5.939566 8.520025 8.037313 6.768051 4.068876 4.903779 4.646306 3.447052 2.170433 2.704330 4.769935 2.472223 6.895756 6.405187 6.573284 7.365582 7.468007 8.461454 8.606925 6.819339 9.485329 8.607873 9.554364 8.902411 10.375224 10.484282 6.288342 8.523114 1.095080 2.147670 2.482676 3.412900 4.313405 3.890003 0.000000 2.834880 3.575693 2.508581 3.947199 3.709843 3.019336 4.863823 4.120627 2.739903 2.177849 3.433818 4.619427 5.942586 5.572343 5.554970 5.243175 6.142231 5.412985 5.727461 5.832486 6.373703 5.785243 6.466926 5.950129 6.718489 6.891253 7.041641 7.449933 3.174072 4.297460 3.887573 3.413833 4.309342 2.137867 2.458607 1.092680 4.982630 0.000000 3.415150 2.149487 3.918822 1.094791 2.173809 3.445658 7.673175 6.297950 5.414527 6.169201 7.585126 8.228835 8.434618 9.322825 6.253983 6.210940 7.245232 5.376675 5.802738 4.636845 5.562592 6.619543 4.322535 4.718489 4.835235 6.242676 4.124350 5.043938 4.309943 2.484878 8.498329 8.245762 9.149768 6.972380 7.033223 5.838611 9.558920 4.846935 0.000000 3.737431 4.238287 2.494199 3.750796 2.452523 1.423340 4.583826 3.526440 2.953753 3.677323 4.723037 5.093520 5.299106 6.077838 3.085450 3.687318 4.776065 4.204191 5.330494 4.102843 6.168919 5.782943 5.138784 3.544273 6.088271 7.117552 5.460546 6.989426 4.625116 5.332275 5.757225 5.939570 6.924055 5.143688 5.686701 3.986575 6.640471 3.666494 4.623618 0.000000 4.079228 4.868787 2.709891 4.618668 3.432142 2.165077 3.734571 2.901546 2.570104 3.209214 4.001771 4.213890 4.419612 5.137524 2.636909 3.242882 4.218900 4.132777 5.247257 4.338419 6.281028 5.525086 5.539792 3.831006 6.408361 7.197643 6.010944 7.392404 4.783353 5.943787 5.076308 5.455605 6.447347 4.898154 5.599724 3.812490 5.861493 3.800316 5.569700 1.090018 0.000000 4.854807 5.059766 3.746600 4.234724 2.813841 2.432043 5.840598 4.836972 4.326744 4.961568 5.963015 6.338967 6.475107 7.268955 3.942546 4.797476 5.858194 5.259120 6.470298 4.875977 7.205323 7.022132 5.807563 4.104486 6.917371 8.200707 5.891966 7.742321 5.830566 6.130415 6.891147 6.972031 7.881869 6.133455 6.532549 5.096565 7.752613 4.674167 4.868239 1.374026 2.147231 0.000000 5.832057 6.129739 4.633079 5.328764 3.907854 3.424537 6.131142 5.314985 4.961644 5.492474 6.302917 6.582827 6.677077 7.411488 4.243268 5.262860 6.228213 5.945968 7.216819 5.627192 8.050497 7.706750 6.654777 4.765631 7.805544 9.061182 6.737860 8.667075 6.757839 7.207516 7.164260 7.308786 8.164673 6.616462 7.042011 5.700288 7.930045 5.422779 5.943910 2.141556 2.479117 1.094134 0.000000 5.056450 4.857177 4.251275 3.736004 2.432936 2.821877 6.976998 5.827674 5.195758 5.877419 7.036151 7.510733 7.634187 8.494489 4.898897 5.668571 6.770295 5.783697 6.928069 5.113275 7.416532 7.624779 5.747217 4.367724 6.891542 8.404925 5.597342 7.562115 6.125600 5.835355 7.941078 7.870080 8.759787 6.852247 7.086591 5.802021 8.875135 5.143093 4.076642 2.424432 3.418748 1.418565 2.177286 0.000000 4.226499 3.733019 3.762273 2.482865 1.424620 2.457689 7.053775 5.768163 5.003788 5.753812 7.059992 7.614452 7.768872 8.665129 5.117827 5.618262 6.746863 5.390945 6.360968 4.632291 6.638869 7.128267 4.995855 4.113311 6.023240 7.567535 4.801932 6.581068 5.319843 4.624840 7.993465 7.848418 8.763454 6.699218 6.872355 5.572867 8.997685 4.744377 2.708276 2.804274 3.892919 2.419318 3.403907 1.373661 0.000000 4.858805 4.072625 4.635825 2.704924 2.174215 3.444049 8.074782 6.754870 5.970485 6.709135 8.053332 8.644675 8.784412 9.706744 6.076040 6.540821 7.653270 6.139326 7.023580 5.239040 7.111454 7.858626 5.344167 4.776889 6.334130 7.998857 4.958596 6.729269 5.933855 4.780180 8.954497 8.727753 9.611448 7.508065 7.573424 6.423154 9.981642 5.507056 2.467696 3.899214 4.987620 3.418463 4.314658 2.147870 1.094977 0.000000 6.125826 5.832696 5.345654 4.623833 3.427104 3.916226 7.955517 6.848259 6.261077 6.901505 8.017519 8.481420 8.570735 9.432781 5.742539 6.620336 7.692316 6.755082 7.934479 5.993192 8.385763 8.660744 6.567827 5.169134 7.770020 9.388634 6.286346 8.386642 7.202337 6.760829 8.871883 8.764571 9.607067 7.754726 7.922912 6.780887 9.783647 6.120135 4.778944 3.409408 4.316186 2.179754 2.501513 1.094410 2.143540 2.479290 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 0 340.2882999999998 AuxInfo=1/0/N:25,21,23,44,32,42,34,2,45,31,19,20,4,40,36,1,12,7,5,11,18,6,10,3,8,9,16,15/E:(2,3)(11,12)/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:47C3C3C3C3C3C3C3C3C3C3C3C3HHO1CHC3C3C3C3HC3HC3HHHHHC3C3HC3HC3HHHC3HC3HC3C3HH/rB:s1;s1;s2;s4;s3s5;;s7;s3s8;s9;s10;s7s11;s7;s12;;s8s15;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s2;s11;s31;s32;s32;s34;s10s34;s31;s36;s4;s6;s40;s40;s42;s42;s5s44;s45;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2612007 0.1740879 0.1418161 1 -1114.43662519 0.0000 PT13614.100S 2022-03-14T18:09:01.000 GINC-C205-11 UVIQOSKI 2022-03-14T00:00:00.000 0 witwavefunction stability -1 1 Version=ES64L-G16RevC.01 HF=-1114.4366252 S2=0. S2-1=0. S2A=0. RMSD=3.266e-09 PG=C01 [X(C27H19O1)] 0 0.6216047361 -0.0109043502 1.7453938245 0 1.6264548865 0.7516874186 2.3817969686 0 0.1033477299 0.3588685275 0.522530308 0 2.0933785183 1.904150312 1.7981098715 0 1.573720273 2.3370428502 0.5484167484 0 0.5751412569 1.5545261851 -0.1035027316 0 -1.8541754064 -2.1600000352 -1.5635974244 0 -0.7490881762 -1.4215132466 -1.0554516002 0 -0.994721558 -0.4511058285 -0.09320596 0 -2.33458979 -0.1921085598 0.3567339398 0 -3.4205055444 -0.9535354565 -0.1701553663 0 -3.1416809876 -1.9509870125 -1.1412789691 0 -1.6520925825 -2.9227719581 -2.3241181307 0 -3.9678418094 -2.5422297471 -1.5502929508 0 0.8157631181 -0.6936368527 -2.6803691619 0 0.6203618528 -1.6292562023 -1.7675623863 0 0.5223750156 -2.6877057019 -2.1892409311 0 1.7599403744 -1.8047231493 -0.732047138 0 1.7401551436 -2.808143365 0.2424894216 0 2.8650428697 -0.9581950247 -0.7970993766 0 2.7859136655 -2.9415574872 1.1555005481 0 0.8798628625 -3.4874631452 0.2950746017 0 3.9162751227 -1.0816003562 0.1129310506 0 2.849842345 -0.1962668432 -1.5821497302 0 3.8796704298 -2.0717900988 1.0969927483 0 2.7513914217 -3.7266326041 1.918853608 0 4.7711001169 -0.3982576907 0.0593400508 0 4.7013900944 -2.1708077438 1.8139656928 0 0.2550022649 -0.9231454871 2.2238511982 0 2.0285144594 0.416831521 3.3426350615 0 -4.7450568782 -0.6967911933 0.2813824688 0 -4.99997477 0.2819985529 1.2119994528 0 -6.0231089591 0.4719269791 1.549816749 0 -3.9289146809 1.0508159644 1.7309843885 0 -4.1315252776 1.8359235703 2.4658707811 0 -2.6378709036 0.8196412412 1.3167735381 0 -5.5634777721 -1.2955721856 -0.1319571878 0 -1.8237266223 1.4231442813 1.7253112581 0 2.8676078351 2.5040822914 2.2872088639 0 0.0724285931 1.9943183747 -1.360387325 0 -0.6391476719 1.356729796 -1.8850579356 0 0.5187705995 3.1645448179 -1.925451048 0 0.1263832555 3.487787546 -2.8943042604 0 1.5054920628 3.9479452999 -1.273537126 0 2.0248956665 3.5387864516 -0.0694798546 0 2.7934617852 4.1333292062 0.4352964919 0 1.8576513345 4.8743640783 -1.7377205002 Gaussian 16 GINC-C205-11 UVIQOSKI wit frequencies and NBO ES64L-G16RevC.01 14-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 0 340.2882999999998 AuxInfo=1/0/N:25,21,23,44,32,42,34,2,45,31,19,20,4,40,36,1,12,7,5,11,18,6,10,3,8,9,16,15/E:(2,3)(11,12)/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:47C3C3C3C3C3C3C3C3C3C3C3C3HHO1CHC3C3C3C3HC3HC3HHHHHC3C3HC3HC3HHHC3HC3HC3C3HH/rB:s1;s1;s2;s4;s3s5;;s7;s3s8;s9;s10;s7s11;s7;s12;;s8s15;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s2;s11;s31;s32;s32;s34;s10s34;s31;s36;s4;s6;s40;s40;s42;s42;s5s44;s45;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=wit.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 wit frequencies and NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "wit.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 R52 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 15 16 16 18 18 19 19 20 20 21 21 23 23 25 31 31 32 32 34 34 36 40 40 42 42 44 44 45 2 3 29 4 30 6 9 5 39 6 45 40 8 12 13 9 15 16 10 11 36 12 31 14 16 17 18 19 20 21 22 23 24 25 26 25 27 28 32 37 33 34 35 36 38 41 42 43 44 45 47 46 1.4129 1.3787 1.0934 1.3736 1.0941 1.4297 1.497 1.421 1.0948 1.4264 1.4246 1.4233 1.423 1.371 1.0959 1.3885 2.3704 1.5575 1.4369 1.4271 1.4273 1.4198 1.4228 1.0952 1.3217 1.1436 1.5497 1.3989 1.3936 1.3946 1.0974 1.3959 1.0941 1.3987 1.0956 1.3965 1.0957 1.095 1.3744 1.0951 1.0941 1.4169 1.0943 1.3754 1.0927 1.09 1.374 1.0941 1.4186 1.3737 1.0944 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A85 2 2 3 1 1 4 1 1 6 2 2 5 4 4 6 3 3 5 8 8 12 7 7 7 9 9 3 3 8 9 9 11 10 10 12 7 7 11 8 8 15 15 17 16 16 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 11 11 32 31 31 33 32 32 35 10 10 34 6 6 41 40 40 43 42 42 45 5 5 44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 16 16 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 42 42 42 44 44 44 45 45 45 3 29 29 4 30 30 6 9 9 5 39 39 6 45 45 5 40 40 12 13 13 9 15 16 15 16 8 10 10 11 36 36 12 31 31 11 14 14 17 18 17 18 18 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 32 37 37 33 34 34 35 36 36 34 38 38 41 42 42 43 44 44 45 47 47 44 46 46 121.4737 119.4504 119.0697 120.211 119.4548 120.3342 119.2513 119.6998 120.9602 120.3303 120.6844 118.9852 119.3968 121.5076 119.0954 119.3202 121.9051 118.7739 122.6964 117.7638 119.5398 118.2163 115.2934 116.7671 112.1626 124.4465 122.2377 117.2359 120.5256 119.8514 122.4458 117.7004 118.5512 119.6664 121.7821 120.1471 120.7351 119.1164 102.5162 110.8645 114.4074 115.6529 101.806 122.4317 118.8909 118.6491 120.9355 119.2404 119.817 120.8681 116.4551 122.671 119.9677 120.071 119.9613 120.1554 120.0343 119.8099 119.4004 120.2124 120.3865 121.0688 118.51 120.4209 120.4069 119.6182 119.9745 119.6904 120.5332 119.7763 121.4086 118.9904 119.6006 118.3516 120.7689 120.8162 119.9519 120.484 119.5537 120.0883 119.7611 120.1484 120.7763 118.7098 120.5138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D129 D130 3 3 29 29 2 2 29 29 1 1 30 30 1 1 9 9 1 1 6 6 2 2 39 39 4 4 45 45 4 4 6 6 3 3 5 5 12 12 12 13 13 13 8 8 13 13 7 7 15 15 16 16 7 7 9 9 3 3 8 8 9 9 36 36 9 9 11 11 10 10 31 31 10 10 12 12 8 8 15 15 17 17 16 16 20 20 16 16 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 11 11 37 37 31 31 33 33 32 32 35 35 6 6 41 41 40 40 43 43 42 42 47 47 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 31 31 31 31 32 32 32 32 34 34 34 34 40 40 40 40 42 42 42 42 44 44 44 44 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 6 6 6 6 45 45 45 45 40 40 40 40 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 36 36 36 36 12 12 12 12 31 31 31 31 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 32 32 32 32 34 34 34 34 36 36 36 36 42 42 42 42 44 44 44 44 45 45 45 45 4 30 4 30 6 9 6 9 5 39 5 39 5 40 5 40 8 10 8 10 6 45 6 45 3 40 3 40 44 46 44 46 41 42 41 42 9 15 16 9 15 16 11 14 11 14 3 10 3 10 3 10 17 18 17 18 11 36 11 36 12 31 12 31 34 38 34 38 7 14 7 14 32 37 32 37 19 20 19 20 19 20 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 33 34 33 34 35 36 35 36 10 38 10 38 43 44 43 44 45 47 45 47 5 46 5 46 1.2542 -178.7754 -179.6537 0.3167 -1.2121 -177.8215 179.6924 3.083 -0.2021 179.6399 179.8278 -0.3302 0.1564 -179.5321 176.7218 -2.9668 -97.5432 82.1395 85.9066 -94.4106 -0.829 179.0199 179.3264 -0.8247 0.8507 -179.4509 -179.0018 0.6966 -179.5472 0.3013 0.3021 -179.8493 -4.4829 178.3858 175.8269 -1.3045 -0.032 -136.6722 -171.7639 179.8893 43.249 8.1573 0.7894 -179.649 -179.1305 0.4311 178.7412 -0.9313 -43.3473 136.9802 -10.2159 170.1115 -27.0638 -135.0567 161.7753 53.7823 -178.5442 2.035 1.1443 -178.2765 -0.3846 179.7934 179.0633 -0.7587 179.8999 0.1398 0.4673 -179.2928 -0.5589 179.8724 179.2591 -0.3095 0.5007 -179.7063 -179.3154 0.4776 57.2819 -124.6801 -175.8351 2.2029 -51.1758 126.8622 179.699 -1.2673 1.6564 -179.3098 -179.8605 0.9897 -1.7475 179.1027 -0.544 179.4261 -179.5723 0.3978 0.7305 -179.0128 179.8262 0.0829 -0.503 179.7958 179.5268 -0.1744 0.4128 -179.8865 -179.8433 -0.1426 179.8505 0.0793 0.0614 -179.7097 179.5007 -0.3851 -0.2714 179.8427 0.1027 179.8614 -179.7831 -0.0244 179.7353 0.9091 2.6749 -176.1513 0.1166 179.5646 -178.7142 0.7338 -0.721 179.4332 179.8332 -0.0127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00724 0.00801 0.01147 0.01293 0.01471 0.01498 0.01563 0.01618 0.01741 0.01785 0.01797 0.01812 0.01848 0.01898 0.01943 0.01951 0.02058 0.02149 0.02192 0.02226 0.02326 0.02377 0.02414 0.02447 0.02464 0.02488 0.02518 0.02554 0.02577 0.02621 0.02665 0.02699 0.02782 0.02831 0.02892 0.02933 0.02974 0.03008 0.03064 0.03153 0.03962 0.04845 0.07693 0.08278 0.10287 0.10778 0.10964 0.10980 0.11103 0.11161 0.11468 0.11583 0.11747 0.11782 0.12178 0.12289 0.12325 0.12396 0.12408 0.12428 0.12515 0.12557 0.12658 0.13724 0.16263 0.17579 0.18012 0.18208 0.18506 0.18869 0.19024 0.19115 0.19205 0.19431 0.19447 0.19904 0.20206 0.20331 0.20451 0.20498 0.21327 0.22595 0.23279 0.23837 0.25157 0.27411 0.28018 0.29143 0.29759 0.30674 0.31374 0.32326 0.35228 0.35610 0.35668 0.35711 0.35742 0.35764 0.35867 0.35950 0.35977 0.36049 0.36056 0.36170 0.36187 0.36205 0.36368 0.36399 0.36733 0.37202 0.37801 0.38890 0.39166 0.40882 0.40979 0.41079 0.41719 0.42765 0.44322 0.44918 0.45224 0.45786 0.46310 0.48159 0.48856 0.49399 0.51189 0.51395 0.51564 0.52394 0.52553 0.52634 0.53075 0.53322 0.92636 Angle between quadratic step and forces= 58.69 degrees. 1 2 0.00013400 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 R52 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 A85 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 D129 D130 2.66999 2.60530 2.06621 2.59580 2.06749 2.70178 2.82888 2.68526 2.06886 2.69542 2.69214 2.68972 2.68899 2.59086 2.07100 2.62389 4.47946 2.94316 2.71541 2.69682 2.69728 2.68297 2.68862 2.06958 2.49757 2.16102 2.92860 2.64357 2.63350 2.63547 2.07383 2.63783 2.06756 2.64307 2.07030 2.63899 2.07057 2.06930 2.59730 2.06940 2.06750 2.67755 2.06794 2.59919 2.06487 2.05984 2.59653 2.06761 2.68070 2.59584 2.06814 2.06921 2.12012 2.08480 2.07816 2.09808 2.08488 2.10023 2.08133 2.08916 2.11115 2.10016 2.10634 2.07668 2.08387 2.12071 2.07861 2.08253 2.12765 2.07300 2.14146 2.05537 2.08636 2.06326 2.01225 2.03797 1.95761 2.17200 2.13345 2.04615 2.10357 2.09180 2.13708 2.05426 2.06911 2.08857 2.12550 2.09696 2.10722 2.07897 1.78925 1.93495 1.99679 2.01852 1.77685 2.13684 2.07504 2.07082 2.11072 2.08114 2.09120 2.10955 2.03253 2.14101 2.09383 2.09563 2.09372 2.09711 2.09499 2.09108 2.08393 2.09810 2.10114 2.11305 2.06839 2.10174 2.10150 2.08773 2.09395 2.08899 2.10370 2.09049 2.11898 2.07677 2.08742 2.06563 2.10782 2.10864 2.09356 2.10284 2.08661 2.09594 2.09022 2.09698 2.10794 2.07188 2.10336 0.02189 -3.12022 -3.13555 0.00553 -0.02116 -3.10357 3.13622 0.05381 -0.00353 3.13531 3.13859 -0.00576 0.00273 -3.13343 3.08438 -0.05178 -1.70245 1.43361 1.49935 -1.64778 -0.01447 3.12449 3.12984 -0.01439 0.01485 -3.13201 -3.12417 0.01216 -3.13369 0.00526 0.00527 -3.13896 -0.07824 3.11342 3.06876 -0.02277 -0.00056 -2.38538 -2.99785 3.13966 0.75484 0.14237 0.01378 -3.13547 -3.12642 0.00752 3.11962 -0.01625 -0.75655 2.39076 -0.17830 2.96901 -0.47235 -2.35718 2.82351 0.93868 -3.11618 0.03552 0.01997 -3.11151 -0.00671 3.13799 3.12524 -0.01324 3.13985 0.00244 0.00816 -3.12925 -0.00975 3.13937 3.12866 -0.00540 0.00874 -3.13647 -3.12964 0.00834 0.99976 -2.17608 -3.06890 0.03845 -0.89319 2.21416 3.13634 -0.02212 0.02891 -3.12955 -3.13916 0.01727 -0.03050 3.12593 -0.00949 3.13158 -3.13413 0.00694 0.01275 -3.12436 3.13856 0.00145 -0.00878 3.13803 3.13333 -0.00304 0.00721 -3.13961 -3.13886 -0.00249 3.13898 0.00138 0.00107 -3.13653 3.13288 -0.00672 -0.00474 3.13885 0.00179 3.13917 -3.13781 -0.00043 3.13697 0.01587 0.04669 -3.07442 0.00204 3.13399 -3.11915 0.01281 -0.01258 3.13170 3.13868 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00004 -0.00004 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00005 0.00000 -0.00002 -0.00000 -0.00008 0.00009 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00009 -0.00008 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00003 0.00004 0.00004 -0.00004 -0.00001 -0.00002 0.00001 -0.00004 -0.00008 -0.00004 -0.00007 -0.00004 -0.00005 -0.00005 -0.00005 0.00004 0.00008 0.00001 0.00005 0.00001 0.00004 -0.00003 -0.00000 -0.00006 -0.00004 -0.00002 -0.00000 -0.00001 0.00006 -0.00004 0.00002 -0.00003 0.00005 0.00004 -0.00002 0.00007 0.00005 -0.00004 -0.00002 -0.00005 -0.00003 0.00009 0.00009 0.00001 0.00001 0.00002 0.00002 -0.00006 -0.00009 0.00001 -0.00002 -0.00007 -0.00009 -0.00008 -0.00009 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00000 0.00005 0.00003 0.00007 0.00005 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00006 -0.00005 -0.00010 -0.00006 -0.00010 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00004 0.00003 -0.00003 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00000 0.00002 0.00000 2.66999 2.60530 2.06621 2.59580 2.06749 2.70179 2.82887 2.68525 2.06886 2.69543 2.69214 2.68973 2.68897 2.59086 2.07100 2.62389 4.47939 2.94316 2.71541 2.69681 2.69728 2.68297 2.68863 2.06957 2.49758 2.16101 2.92861 2.64357 2.63352 2.63548 2.07383 2.63783 2.06756 2.64305 2.07030 2.63899 2.07057 2.06930 2.59730 2.06940 2.06750 2.67755 2.06794 2.59918 2.06487 2.05983 2.59653 2.06761 2.68070 2.59585 2.06814 2.06921 2.12011 2.08481 2.07816 2.09808 2.08488 2.10023 2.08133 2.08918 2.11112 2.10016 2.10633 2.07669 2.08387 2.12071 2.07861 2.08253 2.12765 2.07300 2.14145 2.05536 2.08637 2.06328 2.01222 2.03798 1.95756 2.17196 2.13344 2.04617 2.10356 2.09180 2.13709 2.05426 2.06912 2.08857 2.12549 2.09696 2.10723 2.07897 1.78927 1.93500 1.99679 2.01851 1.77685 2.13676 2.07513 2.07080 2.11075 2.08112 2.09119 2.10954 2.03261 2.14094 2.09382 2.09564 2.09372 2.09713 2.09499 2.09106 2.08392 2.09811 2.10114 2.11305 2.06839 2.10174 2.10150 2.08773 2.09395 2.08899 2.10370 2.09049 2.11898 2.07677 2.08743 2.06561 2.10781 2.10866 2.09355 2.10284 2.08661 2.09594 2.09023 2.09698 2.10794 2.07188 2.10336 0.02190 -3.12023 -3.13555 0.00551 -0.02112 -3.10354 3.13627 0.05385 -0.00357 3.13530 3.13857 -0.00575 0.00269 -3.13350 3.08434 -0.05185 -1.70249 1.43356 1.49930 -1.64783 -0.01443 3.12456 3.12984 -0.01435 0.01485 -3.13197 -3.12420 0.01216 -3.13375 0.00522 0.00525 -3.13897 -0.07825 3.11348 3.06872 -0.02274 -0.00059 -2.38533 -2.99781 3.13964 0.75490 0.14242 0.01374 -3.13548 -3.12647 0.00749 3.11971 -0.01617 -0.75654 2.39077 -0.17828 2.96903 -0.47241 -2.35727 2.82352 0.93866 -3.11626 0.03543 0.01990 -3.11160 -0.00671 3.13797 3.12526 -0.01324 3.13987 0.00245 0.00817 -3.12925 -0.00970 3.13940 3.12873 -0.00536 0.00872 -3.13648 -3.12968 0.00831 0.99974 -2.17614 -3.06896 0.03835 -0.89325 2.21406 3.13631 -0.02215 0.02892 -3.12954 -3.13915 0.01726 -0.03053 3.12588 -0.00947 3.13157 -3.13410 0.00694 0.01277 -3.12436 3.13860 0.00147 -0.00881 3.13802 3.13333 -0.00302 0.00722 -3.13962 -3.13883 -0.00248 3.13899 0.00140 0.00107 -3.13652 3.13289 -0.00672 -0.00472 3.13885 0.00178 3.13918 -3.13783 -0.00043 3.13695 0.01584 0.04673 -3.07438 0.00204 3.13400 -3.11915 0.01281 -0.01257 3.13170 3.13870 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.000557 0.000134 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.461382e-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 R52 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 15 16 16 18 18 19 19 20 20 21 21 23 23 25 31 31 32 32 34 34 36 40 40 42 42 44 44 45 2 3 29 4 30 6 9 5 39 6 45 40 8 12 13 9 15 16 10 11 36 12 31 14 16 17 18 19 20 21 22 23 24 25 26 25 27 28 32 37 33 34 35 36 38 41 42 43 44 45 47 46 1.4129 1.3787 1.0934 1.3736 1.0941 1.4297 1.497 1.421 1.0948 1.4264 1.4246 1.4233 1.423 1.371 1.0959 1.3885 2.3704 1.5575 1.4369 1.4271 1.4273 1.4198 1.4228 1.0952 1.3217 1.1436 1.5497 1.3989 1.3936 1.3946 1.0974 1.3959 1.0941 1.3987 1.0956 1.3965 1.0957 1.095 1.3744 1.0951 1.0941 1.4169 1.0943 1.3754 1.0927 1.09 1.374 1.0941 1.4186 1.3737 1.0944 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 2 2 3 1 1 4 1 1 6 2 2 5 4 4 6 3 3 5 8 8 12 7 7 7 9 9 3 3 8 9 9 11 10 10 12 7 7 11 8 8 15 15 17 16 16 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 11 11 32 31 31 33 32 32 35 10 10 34 6 6 41 40 40 43 42 42 45 5 5 44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 16 16 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 42 42 42 44 44 44 45 45 45 3 29 29 4 30 30 6 9 9 5 39 39 6 45 45 5 40 40 12 13 13 9 15 16 15 16 8 10 10 11 36 36 12 31 31 11 14 14 17 18 17 18 18 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 32 37 37 33 34 34 35 36 36 34 38 38 41 42 42 43 44 44 45 47 47 44 46 46 121.4737 119.4504 119.0697 120.211 119.4548 120.3342 119.2513 119.6998 120.9602 120.3303 120.6844 118.9852 119.3968 121.5076 119.0954 119.3202 121.9051 118.7739 122.6964 117.7638 119.5398 118.2163 115.2934 116.7671 112.1626 124.4465 122.2377 117.2359 120.5256 119.8514 122.4458 117.7004 118.5512 119.6664 121.7821 120.1471 120.7351 119.1164 102.5162 110.8645 114.4074 115.6529 101.806 122.4317 118.8909 118.6491 120.9355 119.2404 119.817 120.8681 116.4551 122.671 119.9677 120.071 119.9613 120.1554 120.0343 119.8099 119.4004 120.2124 120.3865 121.0688 118.51 120.4209 120.4069 119.6182 119.9745 119.6904 120.5332 119.7763 121.4086 118.9904 119.6006 118.3516 120.7689 120.8162 119.9519 120.484 119.5537 120.0883 119.7611 120.1484 120.7763 118.7098 120.5138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D128 D129 3 3 29 29 2 2 29 29 1 1 30 30 1 1 9 9 1 1 6 6 2 2 39 39 4 4 45 45 4 4 6 6 3 3 5 5 12 12 12 13 13 13 8 8 13 13 7 7 15 15 16 16 7 7 9 9 3 3 8 8 9 9 36 36 9 9 11 11 10 10 31 31 10 10 12 12 8 8 15 15 17 17 16 16 20 20 16 16 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 11 11 37 37 31 31 33 33 32 32 35 35 6 6 41 41 40 40 43 43 42 42 47 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 31 31 31 31 32 32 32 32 34 34 34 34 40 40 40 40 42 42 42 42 44 44 44 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 6 6 6 6 45 45 45 45 40 40 40 40 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 36 36 36 36 12 12 12 12 31 31 31 31 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 32 32 32 32 34 34 34 34 36 36 36 36 42 42 42 42 44 44 44 44 45 45 45 4 30 4 30 6 9 6 9 5 39 5 39 5 40 5 40 8 10 8 10 6 45 6 45 3 40 3 40 44 46 44 46 41 42 41 42 9 15 16 9 15 16 11 14 11 14 3 10 3 10 3 10 17 18 17 18 11 36 11 36 12 31 12 31 34 38 34 38 7 14 7 14 32 37 32 37 19 20 19 20 19 20 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 33 34 33 34 35 36 35 36 10 38 10 38 43 44 43 44 45 47 45 47 5 46 5 1.2542 -178.7754 -179.6537 0.3167 -1.2121 -177.8215 179.6924 3.083 -0.2021 179.6399 179.8278 -0.3302 0.1564 -179.5321 176.7218 -2.9668 -97.5432 82.1395 85.9066 -94.4106 -0.829 179.0199 179.3264 -0.8247 0.8507 -179.4509 -179.0018 0.6966 -179.5472 0.3013 0.3021 -179.8493 -4.4829 178.3858 175.8269 -1.3045 -0.032 -136.6722 -171.7639 179.8893 43.249 8.1573 0.7894 -179.649 -179.1305 0.4311 178.7412 -0.9313 -43.3473 136.9802 -10.2159 170.1115 -27.0638 -135.0567 161.7753 53.7823 -178.5442 2.035 1.1443 -178.2765 -0.3846 179.7934 179.0633 -0.7587 179.8999 0.1398 0.4673 -179.2928 -0.5589 179.8724 179.2591 -0.3095 0.5007 -179.7063 -179.3154 0.4776 57.2819 -124.6801 -175.8351 2.2029 -51.1758 126.8622 179.699 -1.2673 1.6564 -179.3098 -179.8605 0.9897 -1.7475 179.1027 -0.544 179.4261 -179.5723 0.3978 0.7305 -179.0128 179.8262 0.0829 -0.503 179.7958 179.5268 -0.1744 0.4128 -179.8865 -179.8433 -0.1426 179.8505 0.0793 0.0614 -179.7097 179.5007 -0.3851 -0.2714 179.8427 0.1027 179.8614 -179.7831 -0.0244 179.7353 0.9091 2.6749 -176.1513 0.1166 179.5646 -178.7142 0.7338 -0.721 179.4332 179.8332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2472.1614746121 47 47 47 1.00e+00 60 F 0.000000 1.412897 0.000000 1.378665 2.435372 0.000000 2.415850 1.373637 2.824043 0.000000 2.802166 2.424338 2.464922 1.420976 0.000000 2.423046 2.815409 1.429722 2.458335 1.426356 0.000000 4.658060 6.013223 3.811630 6.587987 6.036097 4.672383 0.000000 3.422477 4.709637 2.527139 5.223262 4.700487 3.393612 1.422952 0.000000 2.487315 3.800384 1.496979 4.319800 3.844782 2.546985 2.412681 1.388504 0.000000 3.271131 4.547692 2.504916 5.106738 4.659210 3.424775 2.791248 2.453471 1.436932 0.000000 4.571273 5.906950 3.823579 6.514856 6.023831 4.718051 2.418807 2.852932 2.478464 1.427094 0.000000 5.124365 6.515492 4.316701 7.134980 6.593730 5.213480 1.371025 2.451981 2.820910 2.447262 1.419765 0.000000 5.496326 6.811473 4.685525 7.370244 6.806099 5.471554 1.095924 2.163032 3.393853 3.887067 3.412438 2.135965 0.000000 6.191299 7.589952 5.411797 8.229246 7.675988 6.286120 2.147990 3.444016 3.916037 3.439089 2.174467 1.095172 2.471095 0.000000 4.482321 5.326510 3.445848 5.332689 4.492725 3.428174 3.244375 2.370426 3.167032 4.404571 4.930993 4.428441 3.344588 5.251404 0.000000 3.867806 4.888589 3.076438 5.231516 4.690861 3.592716 2.539021 1.557451 2.607681 3.912770 4.397376 3.827363 2.673385 4.683198 1.321659 0.000000 4.759881 5.826045 4.100110 6.281095 5.817920 4.727538 2.513542 2.122579 3.420135 4.568615 4.757138 3.881531 2.191291 4.537782 2.074511 1.143560 0.000000 3.263634 4.031015 2.999899 4.502068 4.339181 3.617095 3.725524 2.558645 3.135053 4.533337 5.279892 4.920849 3.927683 5.832746 2.433504 1.549748 2.105858 0.000000 3.366663 4.154751 3.575965 4.974981 5.156960 4.528781 4.074463 3.131090 3.625999 4.843577 5.499297 5.146052 4.255345 5.988824 3.724076 2.585347 2.722280 1.398916 0.000000 3.520603 3.816173 3.332122 3.940000 3.786360 3.469653 4.929795 3.652855 3.956057 5.380929 6.316740 6.097936 5.157118 7.054416 2.795755 2.535885 3.227593 1.393590 2.401755 0.000000 3.690655 4.060567 4.299956 4.936946 5.449916 5.165982 5.434589 4.437914 4.696256 5.866605 6.650506 6.433724 5.639503 7.286563 4.862976 3.867305 4.046646 2.430607 1.394632 2.784355 0.000000 3.775789 4.783535 3.930519 5.727236 5.871158 5.066890 3.562553 2.957288 3.589470 4.603897 5.013023 4.538357 3.686441 5.272484 4.082014 2.788323 2.634242 2.158965 1.097426 3.395730 2.161336 0.000000 3.829645 3.708365 4.096479 3.882974 4.167053 4.261359 6.105063 4.821439 4.955593 6.318540 7.343357 7.221054 6.351050 8.188959 4.191207 3.833957 4.404331 2.426247 2.780869 1.395877 2.413319 3.878292 0.000000 4.008983 4.255369 3.504438 4.050944 3.547599 3.228922 5.097487 3.838091 4.130686 5.535126 6.471819 6.258735 5.315239 7.210088 2.364517 2.656769 3.463081 2.120776 3.373813 1.094107 3.877555 4.270452 2.189610 0.000000 3.909305 3.834022 4.527551 4.414805 5.005612 5.050868 6.321670 5.145997 5.272844 6.534387 7.493245 7.370470 6.559617 8.295353 5.055225 4.361720 4.738155 2.812466 2.418660 2.420155 1.398650 3.412631 1.396493 3.428693 0.000000 4.286341 4.640598 5.064896 5.670386 6.327177 6.059425 5.982729 5.139399 5.367571 6.387510 7.081408 6.873546 6.167631 7.654142 5.839398 4.746571 4.787935 3.421109 2.162503 3.879892 1.095556 2.489273 3.408006 4.972947 2.164942 0.000000 4.495679 4.074920 4.751389 3.936318 4.236072 4.630978 7.044994 5.723835 5.768081 7.114898 8.213611 8.152580 7.301469 9.140932 4.820575 4.699102 5.324411 3.416361 3.876560 2.163348 3.407478 4.973981 1.095698 2.535058 2.161500 4.314521 0.000000 4.616767 4.280028 5.404541 4.838105 5.630688 5.880538 7.374516 6.205055 6.248229 7.452770 8.448886 8.384245 7.619444 9.306545 6.122024 5.456685 5.810079 3.907471 3.412425 3.414713 2.167183 4.317949 2.167094 4.342884 1.095024 2.496815 2.495096 0.000000 1.093390 2.170459 2.135662 3.399189 3.895501 3.414370 4.508127 3.465602 2.674581 3.275138 4.386519 4.890605 5.321611 5.890502 4.941508 4.069823 4.760309 3.432106 3.112024 3.992453 3.408940 3.268999 4.229186 4.663388 3.965780 3.766235 5.035450 4.636273 0.000000 2.171067 1.094070 3.415057 2.145200 3.420776 3.909285 6.766569 5.517042 4.658141 5.321944 6.626418 7.241752 7.537368 8.285715 6.243435 5.681856 6.519836 4.648707 4.482691 4.441608 4.078724 5.084343 4.029879 5.030306 3.829220 4.440495 4.355017 4.022061 2.488486 0.000000 5.604893 6.863381 4.967856 7.471918 7.014442 5.789739 3.728556 4.275525 3.776995 2.463886 1.422758 2.483503 4.616281 2.713806 6.300373 5.818538 6.149273 6.676042 6.820359 7.690583 7.906869 6.279153 8.671512 7.836183 8.771645 8.249727 9.523427 9.682814 5.368893 7.516162 0.000000 5.654419 6.745265 5.150260 7.300039 6.919322 5.867861 4.854209 5.110120 4.275869 2.839108 2.435492 3.738636 5.829494 4.083114 7.065777 6.642203 7.133297 7.336905 7.477853 8.211764 8.427014 7.044294 9.086631 8.345995 9.187037 8.755138 9.862316 10.024725 5.485526 7.345573 1.374431 0.000000 6.665103 7.699759 6.213016 8.245622 7.886271 6.887844 5.830986 6.179631 5.369934 3.933137 3.429838 4.627649 6.755526 4.787478 8.125465 7.717233 8.173567 8.424126 8.528554 9.303360 9.455487 8.056188 10.162157 9.433184 10.234285 9.734267 10.931317 11.048471 6.466470 8.248992 2.146682 1.094074 0.000000 4.672760 5.601354 4.265946 6.082820 5.773373 4.889334 5.046598 4.897748 3.767350 2.444442 2.808957 4.228529 6.116958 4.866033 6.709331 6.333919 7.011326 6.825225 7.017516 7.522313 7.833208 6.766251 8.289288 7.647458 8.433660 8.214974 8.976885 9.212378 4.652376 6.204056 2.412792 1.416896 2.180272 0.000000 5.149962 5.859776 4.887987 6.260989 6.039667 5.369690 6.114764 5.869539 4.649614 3.433708 3.903238 5.322782 7.192827 5.943449 7.573515 7.246369 7.986994 7.628260 7.809444 8.210118 8.508370 7.626586 8.877802 8.322005 9.017944 8.866555 9.488925 9.721074 5.187741 6.381898 3.400449 2.177402 2.505540 1.094305 0.000000 3.390826 4.395835 2.890919 4.877762 4.542068 3.588967 4.217698 3.770640 2.510534 1.427338 2.442873 3.737944 5.313521 4.614225 5.494975 5.111390 5.880542 5.515949 5.786365 6.157209 6.602277 5.654155 6.929703 6.288944 7.133514 7.076387 7.612967 7.940701 3.496972 5.103090 2.794966 2.424783 3.411019 1.375430 2.141088 0.000000 6.590149 7.887038 5.939566 8.520025 8.037313 6.768051 4.068876 4.903779 4.646306 3.447052 2.170433 2.704330 4.769935 2.472223 6.895756 6.405187 6.573284 7.365582 7.468007 8.461454 8.606925 6.819339 9.485329 8.607873 9.554364 8.902411 10.375224 10.484282 6.288342 8.523114 1.095080 2.147670 2.482676 3.412900 4.313405 3.890003 0.000000 2.834880 3.575693 2.508581 3.947199 3.709843 3.019336 4.863823 4.120627 2.739903 2.177849 3.433818 4.619427 5.942586 5.572343 5.554970 5.243175 6.142231 5.412985 5.727461 5.832486 6.373703 5.785243 6.466926 5.950129 6.718489 6.891253 7.041641 7.449933 3.174072 4.297460 3.887573 3.413833 4.309342 2.137867 2.458607 1.092680 4.982630 0.000000 3.415150 2.149487 3.918822 1.094791 2.173809 3.445658 7.673175 6.297950 5.414527 6.169201 7.585126 8.228835 8.434618 9.322825 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2.432043 5.840598 4.836972 4.326744 4.961568 5.963015 6.338967 6.475107 7.268955 3.942546 4.797476 5.858194 5.259120 6.470298 4.875977 7.205323 7.022132 5.807563 4.104486 6.917371 8.200707 5.891966 7.742321 5.830566 6.130415 6.891147 6.972031 7.881869 6.133455 6.532549 5.096565 7.752613 4.674167 4.868239 1.374026 2.147231 0.000000 5.832057 6.129739 4.633079 5.328764 3.907854 3.424537 6.131142 5.314985 4.961644 5.492474 6.302917 6.582827 6.677077 7.411488 4.243268 5.262860 6.228213 5.945968 7.216819 5.627192 8.050497 7.706750 6.654777 4.765631 7.805544 9.061182 6.737860 8.667075 6.757839 7.207516 7.164260 7.308786 8.164673 6.616462 7.042011 5.700288 7.930045 5.422779 5.943910 2.141556 2.479117 1.094134 0.000000 5.056450 4.857177 4.251275 3.736004 2.432936 2.821877 6.976998 5.827674 5.195758 5.877419 7.036151 7.510733 7.634187 8.494489 4.898897 5.668571 6.770295 5.783697 6.928069 5.113275 7.416532 7.624779 5.747217 4.367724 6.891542 8.404925 5.597342 7.562115 6.125600 5.835355 7.941078 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6.848259 6.261077 6.901505 8.017519 8.481420 8.570735 9.432781 5.742539 6.620336 7.692316 6.755082 7.934479 5.993192 8.385763 8.660744 6.567827 5.169134 7.770020 9.388634 6.286346 8.386642 7.202337 6.760829 8.871883 8.764571 9.607067 7.754726 7.922912 6.780887 9.783647 6.120135 4.778944 3.409408 4.316186 2.179754 2.501513 1.094410 2.143540 2.479290 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 0 340.2882999999998 AuxInfo=1/0/N:25,21,23,44,32,42,34,2,45,31,19,20,4,40,36,1,12,7,5,11,18,6,10,3,8,9,16,15/E:(2,3)(11,12)/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:47C3C3C3C3C3C3C3C3C3C3C3C3HHO1CHC3C3C3C3HC3HC3HHHHHC3C3HC3HC3HHHC3HC3HC3C3HH/rB:s1;s1;s2;s4;s3s5;;s7;s3s8;s9;s10;s7s11;s7;s12;;s8s15;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s2;s11;s31;s32;s32;s34;s10s34;s31;s36;s4;s6;s40;s40;s42;s42;s5s44;s45;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2612007 0.1740879 0.1418161 1 -1114.43662519 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= 3.65D+02 3.34D+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= 3.09D+01 3.15D-01. 141 vectors produced by pass 2 Test12= 6.37D-14 1.00D-09 XBig12= 8.37D-01 5.77D-02. 141 vectors produced by pass 3 Test12= 6.37D-14 1.00D-09 XBig12= 9.04D-03 8.06D-03. 141 vectors produced by pass 4 Test12= 6.37D-14 1.00D-09 XBig12= 6.35D-05 4.44D-04. 141 vectors produced by pass 5 Test12= 6.37D-14 1.00D-09 XBig12= 4.04D-07 3.12D-05. 141 vectors produced by pass 6 Test12= 6.37D-14 1.00D-09 XBig12= 2.31D-09 1.81D-06. 65 vectors produced by pass 7 Test12= 6.37D-14 1.00D-09 XBig12= 1.04D-11 1.78D-07. 6 vectors produced by pass 8 Test12= 6.37D-14 1.00D-09 XBig12= 5.96D-14 1.96D-08. 3 vectors produced by pass 9 Test12= 6.37D-14 1.00D-09 XBig12= 7.21D-15 5.16D-09. 3 vectors produced by pass 10 Test12= 6.37D-14 1.00D-09 XBig12= 4.07D-16 2.04D-09. 1 vectors produced by pass 11 Test12= 6.37D-14 1.00D-09 XBig12= 4.44D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1065 with 144 vectors. Isotropic polarizability for W= 0.000000 381.16 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) 0 1-A -1114.4366252 0. 0. 0. 2.531E-9 2.954E-6 0.3790759 0.3995565 -1114.0370687 -1114.0361245 -1114.1066933 2.668379,4.393012,-7.0613909,8.0550443,8.7607649,-4.6003669 C01 [X(C27H19O1)] -1.2044321 1.2015967 3.2826914 -0.2102919 -0.0497621 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0.000001173 -0.000000077 0.000000472 -0.000001714 -0.000003279 -0.000000800 -0.000000737 -0.000004322 -0.000000837 -0.000003161 -0.000001844 -0.000000585 -0.000000419 -0.000002226 0.000001617 -0.000002139 -0.000003091 0.000000263 -0.000001709 340.2882999999998 AuxInfo=1/0/N:25,21,23,44,32,42,34,2,45,31,19,20,4,40,36,1,12,7,5,11,18,6,10,3,8,9,16,15/E:(2,3)(11,12)/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:47C3C3C3C3C3C3C3C3C3C3C3C3HHO1CHC3C3C3C3HC3HC3HHHHHC3C3HC3HC3HHHC3HC3HC3C3HH/rB:s1;s1;s2;s4;s3s5;;s7;s3s8;s9;s10;s7s11;s7;s12;;s8s15;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s2;s11;s31;s32;s32;s34;s10s34;s31;s36;s4;s6;s40;s40;s42;s42;s5s44;s45;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-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 0 340.2882999999998 AuxInfo=1/0/N:25,21,23,44,32,42,34,2,45,31,19,20,4,40,36,1,12,7,5,11,18,6,10,3,8,9,16,15/E:(2,3)(11,12)/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:47C3C3C3C3C3C3C3C3C3C3C3C3HHO1CHC3C3C3C3HC3HC3HHHHHC3C3HC3HC3HHHC3HC3HC3C3HH/rB:s1;s1;s2;s4;s3s5;;s7;s3s8;s9;s10;s7s11;s7;s12;;s8s15;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s2;s11;s31;s32;s32;s34;s10s34;s31;s36;s4;s6;s40;s40;s42;s42;s5s44;s45;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=wit.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 wit wfn Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "wit.chk" Charge = -1 Multiplicity = 1 def2SVPP (5D, 7F) 458 A 430 A 430 776 458 95 95 2472.1614746121 47 47 47 1.00e+00 60 F 0.000000 1.412897 0.000000 1.378665 2.435372 0.000000 2.415850 1.373637 2.824043 0.000000 2.802166 2.424338 2.464922 1.420976 0.000000 2.423046 2.815409 1.429722 2.458335 1.426356 0.000000 4.658060 6.013223 3.811630 6.587987 6.036097 4.672383 0.000000 3.422477 4.709637 2.527139 5.223262 4.700487 3.393612 1.422952 0.000000 2.487315 3.800384 1.496979 4.319800 3.844782 2.546985 2.412681 1.388504 0.000000 3.271131 4.547692 2.504916 5.106738 4.659210 3.424775 2.791248 2.453471 1.436932 0.000000 4.571273 5.906950 3.823579 6.514856 6.023831 4.718051 2.418807 2.852932 2.478464 1.427094 0.000000 5.124365 6.515492 4.316701 7.134980 6.593730 5.213480 1.371025 2.451981 2.820910 2.447262 1.419765 0.000000 5.496326 6.811473 4.685525 7.370244 6.806099 5.471554 1.095924 2.163032 3.393853 3.887067 3.412438 2.135965 0.000000 6.191299 7.589952 5.411797 8.229246 7.675988 6.286120 2.147990 3.444016 3.916037 3.439089 2.174467 1.095172 2.471095 0.000000 4.482321 5.326510 3.445848 5.332689 4.492725 3.428174 3.244375 2.370426 3.167032 4.404571 4.930993 4.428441 3.344588 5.251404 0.000000 3.867806 4.888589 3.076438 5.231516 4.690861 3.592716 2.539021 1.557451 2.607681 3.912770 4.397376 3.827363 2.673385 4.683198 1.321659 0.000000 4.759881 5.826045 4.100110 6.281095 5.817920 4.727538 2.513542 2.122579 3.420135 4.568615 4.757138 3.881531 2.191291 4.537782 2.074511 1.143560 0.000000 3.263634 4.031015 2.999899 4.502068 4.339181 3.617095 3.725524 2.558645 3.135053 4.533337 5.279892 4.920849 3.927683 5.832746 2.433504 1.549748 2.105858 0.000000 3.366663 4.154751 3.575965 4.974981 5.156960 4.528781 4.074463 3.131090 3.625999 4.843577 5.499297 5.146052 4.255345 5.988824 3.724076 2.585347 2.722280 1.398916 0.000000 3.520603 3.816173 3.332122 3.940000 3.786360 3.469653 4.929795 3.652855 3.956057 5.380929 6.316740 6.097936 5.157118 7.054416 2.795755 2.535885 3.227593 1.393590 2.401755 0.000000 3.690655 4.060567 4.299956 4.936946 5.449916 5.165982 5.434589 4.437914 4.696256 5.866605 6.650506 6.433724 5.639503 7.286563 4.862976 3.867305 4.046646 2.430607 1.394632 2.784355 0.000000 3.775789 4.783535 3.930519 5.727236 5.871158 5.066890 3.562553 2.957288 3.589470 4.603897 5.013023 4.538357 3.686441 5.272484 4.082014 2.788323 2.634242 2.158965 1.097426 3.395730 2.161336 0.000000 3.829645 3.708365 4.096479 3.882974 4.167053 4.261359 6.105063 4.821439 4.955593 6.318540 7.343357 7.221054 6.351050 8.188959 4.191207 3.833957 4.404331 2.426247 2.780869 1.395877 2.413319 3.878292 0.000000 4.008983 4.255369 3.504438 4.050944 3.547599 3.228922 5.097487 3.838091 4.130686 5.535126 6.471819 6.258735 5.315239 7.210088 2.364517 2.656769 3.463081 2.120776 3.373813 1.094107 3.877555 4.270452 2.189610 0.000000 3.909305 3.834022 4.527551 4.414805 5.005612 5.050868 6.321670 5.145997 5.272844 6.534387 7.493245 7.370470 6.559617 8.295353 5.055225 4.361720 4.738155 2.812466 2.418660 2.420155 1.398650 3.412631 1.396493 3.428693 0.000000 4.286341 4.640598 5.064896 5.670386 6.327177 6.059425 5.982729 5.139399 5.367571 6.387510 7.081408 6.873546 6.167631 7.654142 5.839398 4.746571 4.787935 3.421109 2.162503 3.879892 1.095556 2.489273 3.408006 4.972947 2.164942 0.000000 4.495679 4.074920 4.751389 3.936318 4.236072 4.630978 7.044994 5.723835 5.768081 7.114898 8.213611 8.152580 7.301469 9.140932 4.820575 4.699102 5.324411 3.416361 3.876560 2.163348 3.407478 4.973981 1.095698 2.535058 2.161500 4.314521 0.000000 4.616767 4.280028 5.404541 4.838105 5.630688 5.880538 7.374516 6.205055 6.248229 7.452770 8.448886 8.384245 7.619444 9.306545 6.122024 5.456685 5.810079 3.907471 3.412425 3.414713 2.167183 4.317949 2.167094 4.342884 1.095024 2.496815 2.495096 0.000000 1.093390 2.170459 2.135662 3.399189 3.895501 3.414370 4.508127 3.465602 2.674581 3.275138 4.386519 4.890605 5.321611 5.890502 4.941508 4.069823 4.760309 3.432106 3.112024 3.992453 3.408940 3.268999 4.229186 4.663388 3.965780 3.766235 5.035450 4.636273 0.000000 2.171067 1.094070 3.415057 2.145200 3.420776 3.909285 6.766569 5.517042 4.658141 5.321944 6.626418 7.241752 7.537368 8.285715 6.243435 5.681856 6.519836 4.648707 4.482691 4.441608 4.078724 5.084343 4.029879 5.030306 3.829220 4.440495 4.355017 4.022061 2.488486 0.000000 5.604893 6.863381 4.967856 7.471918 7.014442 5.789739 3.728556 4.275525 3.776995 2.463886 1.422758 2.483503 4.616281 2.713806 6.300373 5.818538 6.149273 6.676042 6.820359 7.690583 7.906869 6.279153 8.671512 7.836183 8.771645 8.249727 9.523427 9.682814 5.368893 7.516162 0.000000 5.654419 6.745265 5.150260 7.300039 6.919322 5.867861 4.854209 5.110120 4.275869 2.839108 2.435492 3.738636 5.829494 4.083114 7.065777 6.642203 7.133297 7.336905 7.477853 8.211764 8.427014 7.044294 9.086631 8.345995 9.187037 8.755138 9.862316 10.024725 5.485526 7.345573 1.374431 0.000000 6.665103 7.699759 6.213016 8.245622 7.886271 6.887844 5.830986 6.179631 5.369934 3.933137 3.429838 4.627649 6.755526 4.787478 8.125465 7.717233 8.173567 8.424126 8.528554 9.303360 9.455487 8.056188 10.162157 9.433184 10.234285 9.734267 10.931317 11.048471 6.466470 8.248992 2.146682 1.094074 0.000000 4.672760 5.601354 4.265946 6.082820 5.773373 4.889334 5.046598 4.897748 3.767350 2.444442 2.808957 4.228529 6.116958 4.866033 6.709331 6.333919 7.011326 6.825225 7.017516 7.522313 7.833208 6.766251 8.289288 7.647458 8.433660 8.214974 8.976885 9.212378 4.652376 6.204056 2.412792 1.416896 2.180272 0.000000 5.149962 5.859776 4.887987 6.260989 6.039667 5.369690 6.114764 5.869539 4.649614 3.433708 3.903238 5.322782 7.192827 5.943449 7.573515 7.246369 7.986994 7.628260 7.809444 8.210118 8.508370 7.626586 8.877802 8.322005 9.017944 8.866555 9.488925 9.721074 5.187741 6.381898 3.400449 2.177402 2.505540 1.094305 0.000000 3.390826 4.395835 2.890919 4.877762 4.542068 3.588967 4.217698 3.770640 2.510534 1.427338 2.442873 3.737944 5.313521 4.614225 5.494975 5.111390 5.880542 5.515949 5.786365 6.157209 6.602277 5.654155 6.929703 6.288944 7.133514 7.076387 7.612967 7.940701 3.496972 5.103090 2.794966 2.424783 3.411019 1.375430 2.141088 0.000000 6.590149 7.887038 5.939566 8.520025 8.037313 6.768051 4.068876 4.903779 4.646306 3.447052 2.170433 2.704330 4.769935 2.472223 6.895756 6.405187 6.573284 7.365582 7.468007 8.461454 8.606925 6.819339 9.485329 8.607873 9.554364 8.902411 10.375224 10.484282 6.288342 8.523114 1.095080 2.147670 2.482676 3.412900 4.313405 3.890003 0.000000 2.834880 3.575693 2.508581 3.947199 3.709843 3.019336 4.863823 4.120627 2.739903 2.177849 3.433818 4.619427 5.942586 5.572343 5.554970 5.243175 6.142231 5.412985 5.727461 5.832486 6.373703 5.785243 6.466926 5.950129 6.718489 6.891253 7.041641 7.449933 3.174072 4.297460 3.887573 3.413833 4.309342 2.137867 2.458607 1.092680 4.982630 0.000000 3.415150 2.149487 3.918822 1.094791 2.173809 3.445658 7.673175 6.297950 5.414527 6.169201 7.585126 8.228835 8.434618 9.322825 6.253983 6.210940 7.245232 5.376675 5.802738 4.636845 5.562592 6.619543 4.322535 4.718489 4.835235 6.242676 4.124350 5.043938 4.309943 2.484878 8.498329 8.245762 9.149768 6.972380 7.033223 5.838611 9.558920 4.846935 0.000000 3.737431 4.238287 2.494199 3.750796 2.452523 1.423340 4.583826 3.526440 2.953753 3.677323 4.723037 5.093520 5.299106 6.077838 3.085450 3.687318 4.776065 4.204191 5.330494 4.102843 6.168919 5.782943 5.138784 3.544273 6.088271 7.117552 5.460546 6.989426 4.625116 5.332275 5.757225 5.939570 6.924055 5.143688 5.686701 3.986575 6.640471 3.666494 4.623618 0.000000 4.079228 4.868787 2.709891 4.618668 3.432142 2.165077 3.734571 2.901546 2.570104 3.209214 4.001771 4.213890 4.419612 5.137524 2.636909 3.242882 4.218900 4.132777 5.247257 4.338419 6.281028 5.525086 5.539792 3.831006 6.408361 7.197643 6.010944 7.392404 4.783353 5.943787 5.076308 5.455605 6.447347 4.898154 5.599724 3.812490 5.861493 3.800316 5.569700 1.090018 0.000000 4.854807 5.059766 3.746600 4.234724 2.813841 2.432043 5.840598 4.836972 4.326744 4.961568 5.963015 6.338967 6.475107 7.268955 3.942546 4.797476 5.858194 5.259120 6.470298 4.875977 7.205323 7.022132 5.807563 4.104486 6.917371 8.200707 5.891966 7.742321 5.830566 6.130415 6.891147 6.972031 7.881869 6.133455 6.532549 5.096565 7.752613 4.674167 4.868239 1.374026 2.147231 0.000000 5.832057 6.129739 4.633079 5.328764 3.907854 3.424537 6.131142 5.314985 4.961644 5.492474 6.302917 6.582827 6.677077 7.411488 4.243268 5.262860 6.228213 5.945968 7.216819 5.627192 8.050497 7.706750 6.654777 4.765631 7.805544 9.061182 6.737860 8.667075 6.757839 7.207516 7.164260 7.308786 8.164673 6.616462 7.042011 5.700288 7.930045 5.422779 5.943910 2.141556 2.479117 1.094134 0.000000 5.056450 4.857177 4.251275 3.736004 2.432936 2.821877 6.976998 5.827674 5.195758 5.877419 7.036151 7.510733 7.634187 8.494489 4.898897 5.668571 6.770295 5.783697 6.928069 5.113275 7.416532 7.624779 5.747217 4.367724 6.891542 8.404925 5.597342 7.562115 6.125600 5.835355 7.941078 7.870080 8.759787 6.852247 7.086591 5.802021 8.875135 5.143093 4.076642 2.424432 3.418748 1.418565 2.177286 0.000000 4.226499 3.733019 3.762273 2.482865 1.424620 2.457689 7.053775 5.768163 5.003788 5.753812 7.059992 7.614452 7.768872 8.665129 5.117827 5.618262 6.746863 5.390945 6.360968 4.632291 6.638869 7.128267 4.995855 4.113311 6.023240 7.567535 4.801932 6.581068 5.319843 4.624840 7.993465 7.848418 8.763454 6.699218 6.872355 5.572867 8.997685 4.744377 2.708276 2.804274 3.892919 2.419318 3.403907 1.373661 0.000000 4.858805 4.072625 4.635825 2.704924 2.174215 3.444049 8.074782 6.754870 5.970485 6.709135 8.053332 8.644675 8.784412 9.706744 6.076040 6.540821 7.653270 6.139326 7.023580 5.239040 7.111454 7.858626 5.344167 4.776889 6.334130 7.998857 4.958596 6.729269 5.933855 4.780180 8.954497 8.727753 9.611448 7.508065 7.573424 6.423154 9.981642 5.507056 2.467696 3.899214 4.987620 3.418463 4.314658 2.147870 1.094977 0.000000 6.125826 5.832696 5.345654 4.623833 3.427104 3.916226 7.955517 6.848259 6.261077 6.901505 8.017519 8.481420 8.570735 9.432781 5.742539 6.620336 7.692316 6.755082 7.934479 5.993192 8.385763 8.660744 6.567827 5.169134 7.770020 9.388634 6.286346 8.386642 7.202337 6.760829 8.871883 8.764571 9.607067 7.754726 7.922912 6.780887 9.783647 6.120135 4.778944 3.409408 4.316186 2.179754 2.501513 1.094410 2.143540 2.479290 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 0 340.2882999999998 AuxInfo=1/0/N:25,21,23,44,32,42,34,2,45,31,19,20,4,40,36,1,12,7,5,11,18,6,10,3,8,9,16,15/E:(2,3)(11,12)/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:47C3C3C3C3C3C3C3C3C3C3C3C3HHO1CHC3C3C3C3HC3HC3HHHHHC3C3HC3HC3HHHC3HC3HC3C3HH/rB:s1;s1;s2;s4;s3s5;;s7;s3s8;s9;s10;s7s11;s7;s12;;s8s15;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s2;s11;s31;s32;s32;s34;s10s34;s31;s36;s4;s6;s40;s40;s42;s42;s5s44;s45;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2612007 0.1740879 0.1418161 1 -1114.43662519 0.0000 PT442.900S 2022-03-14T18:18:52.000 GINC-C205-11 UVIQOSKI 2022-03-14T00:00:00.000 0 wit wfn -1 1 Version=ES64L-G16RevC.01 HF=-1114.4366252 S2=0. S2-1=0. S2A=0. RMSD=2.138e-09 PG=C01 [X(C27H19O1)] 0 0.6216047361 -0.0109043502 1.7453938245 0 1.6264548865 0.7516874186 2.3817969686 0 0.1033477299 0.3588685275 0.522530308 0 2.0933785183 1.904150312 1.7981098715 0 1.573720273 2.3370428502 0.5484167484 0 0.5751412569 1.5545261851 -0.1035027316 0 -1.8541754064 -2.1600000352 -1.5635974244 0 -0.7490881762 -1.4215132466 -1.0554516002 0 -0.994721558 -0.4511058285 -0.09320596 0 -2.33458979 -0.1921085598 0.3567339398 0 -3.4205055444 -0.9535354565 -0.1701553663 0 -3.1416809876 -1.9509870125 -1.1412789691 0 -1.6520925825 -2.9227719581 -2.3241181307 0 -3.9678418094 -2.5422297471 -1.5502929508 0 0.8157631181 -0.6936368527 -2.6803691619 0 0.6203618528 -1.6292562023 -1.7675623863 0 0.5223750156 -2.6877057019 -2.1892409311 0 1.7599403744 -1.8047231493 -0.732047138 0 1.7401551436 -2.808143365 0.2424894216 0 2.8650428697 -0.9581950247 -0.7970993766 0 2.7859136655 -2.9415574872 1.1555005481 0 0.8798628625 -3.4874631452 0.2950746017 0 3.9162751227 -1.0816003562 0.1129310506 0 2.849842345 -0.1962668432 -1.5821497302 0 3.8796704298 -2.0717900988 1.0969927483 0 2.7513914217 -3.7266326041 1.918853608 0 4.7711001169 -0.3982576907 0.0593400508 0 4.7013900944 -2.1708077438 1.8139656928 0 0.2550022649 -0.9231454871 2.2238511982 0 2.0285144594 0.416831521 3.3426350615 0 -4.7450568782 -0.6967911933 0.2813824688 0 -4.99997477 0.2819985529 1.2119994528 0 -6.0231089591 0.4719269791 1.549816749 0 -3.9289146809 1.0508159644 1.7309843885 0 -4.1315252776 1.8359235703 2.4658707811 0 -2.6378709036 0.8196412412 1.3167735381 0 -5.5634777721 -1.2955721856 -0.1319571878 0 -1.8237266223 1.4231442813 1.7253112581 0 2.8676078351 2.5040822914 2.2872088639 0 0.0724285931 1.9943183747 -1.360387325 0 -0.6391476719 1.356729796 -1.8850579356 0 0.5187705995 3.1645448179 -1.925451048 0 0.1263832555 3.487787546 -2.8943042604 0 1.5054920628 3.9479452999 -1.273537126 0 2.0248956665 3.5387864516 -0.0694798546 0 2.7934617852 4.1333292062 0.4352964919 0 1.8576513345 4.8743640783 -1.7377205002 Gaussian 16 14-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 0 340.2882999999998 AuxInfo=1/0/N:25,21,23,44,32,42,34,2,45,31,19,20,4,40,36,1,12,7,5,11,18,6,10,3,8,9,16,15/E:(2,3)(11,12)/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:47C3C3C3C3C3C3C3C3C3C3C3C3HHO1CHC3C3C3C3HC3HC3HHHHHC3C3HC3HC3HHHC3HC3HC3C3HH/rB:s1;s1;s2;s4;s3s5;;s7;s3s8;s9;s10;s7s11;s7;s12;;s8s15;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s2;s11;s31;s32;s32;s34;s10s34;s31;s36;s4;s6;s40;s40;s42;s42;s5s44;s45;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=wit.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 wit wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "wit.chk" Charge = -1 Multiplicity = 1 def2SVPP (5D, 7F) 458 A 430 A 430 776 458 95 95 2472.1614746121 47 47 47 1.00e+00 60 F 0.000000 1.412897 0.000000 1.378665 2.435372 0.000000 2.415850 1.373637 2.824043 0.000000 2.802166 2.424338 2.464922 1.420976 0.000000 2.423046 2.815409 1.429722 2.458335 1.426356 0.000000 4.658060 6.013223 3.811630 6.587987 6.036097 4.672383 0.000000 3.422477 4.709637 2.527139 5.223262 4.700487 3.393612 1.422952 0.000000 2.487315 3.800384 1.496979 4.319800 3.844782 2.546985 2.412681 1.388504 0.000000 3.271131 4.547692 2.504916 5.106738 4.659210 3.424775 2.791248 2.453471 1.436932 0.000000 4.571273 5.906950 3.823579 6.514856 6.023831 4.718051 2.418807 2.852932 2.478464 1.427094 0.000000 5.124365 6.515492 4.316701 7.134980 6.593730 5.213480 1.371025 2.451981 2.820910 2.447262 1.419765 0.000000 5.496326 6.811473 4.685525 7.370244 6.806099 5.471554 1.095924 2.163032 3.393853 3.887067 3.412438 2.135965 0.000000 6.191299 7.589952 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