Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 113 114 451 (5D, 7F) def2SVP 120 120 C1[X(C10H17BF9IO3P)] C1[X(C10H17BF9IO3P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 507.7800597999998 0 2 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;31,32,33,30,27/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(1,2,3)/CRV:20.4;/rA:42nP4OOOCHHCHHCHHCCCFFFFFFFFFBIHHCCCCHHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s26;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;/rC:-.5163,-1.086,.9616;.8571,-1.8562,.6148;-1.43,-1.6048,-.2892;-.2861,.4288,.4373;-2.8203,-1.7792,-.198;-3.1084,-2.5673,-.9057;-3.1318,-2.0733,.8187;1.4488,-1.8118,-.6649;1.2066,-2.721,-1.2338;1.1304,-.928,-1.2372;.6591,1.2728,1.0528;.1945,1.8653,1.8549;1.5119,.7093,1.4619;1.1904,2.219,-.0071;-3.5669,-.5081,-.5677;2.9522,-1.7346,-.4828;2.1328,2.996,.526;.2341,2.9993,-.4985;1.7336,1.5484,-1.0276;-3.3052,.4748,.2951;-3.2477,-.0816,-1.7852;-4.8796,-.7478,-.5379;3.3004,-.6585,.2288;3.5378,-1.6488,-1.677;3.4323,-2.8055,.141;-1.0852,-1.2872,2.7948;.9347,-4.4176,3.5932;-.2493,-1.1143,3.6503;-2.2557,-1.1077,3.0316;.8523,-6.5012,3.5825;-.6101,-6.8841,3.6151;1.6018,-6.8738,4.8418;1.558,-6.9213,2.3127;-1.1472,-6.5245,2.7249;-.7019,-7.9874,3.6391;-1.1165,-6.4878,4.5075;1.6379,-7.9765,4.9367;2.6387,-6.5067,4.8248;1.1104,-6.4773,5.7423;1.0355,-6.5589,1.415;2.5951,-6.5554,2.2809;1.5914,-8.0268,2.2576; /usr/local/CompChem/Gaussian/g16/g16 Output=3fos_tBuI_add1.log chk=3fos_tBuI_add1.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 31 16 16 16 12 1 1 12 1 1 12 1 1 12 12 12 19 19 19 19 19 19 19 19 19 11 127 1 1 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 11.0093053 126.9004000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 1 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 3 5 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 5 5 5 8 8 8 11 11 11 14 14 14 15 15 15 16 16 16 26 26 27 27 30 30 30 31 31 31 32 32 32 33 33 33 2 3 4 26 8 5 11 6 7 15 9 10 16 12 13 14 17 18 19 20 21 22 23 24 25 28 29 28 30 31 32 33 34 35 36 37 38 39 40 41 42 1.6123 1.6335 1.6194 1.93 1.4106 1.4041 1.4087 1.0977 1.1033 1.5199 1.0995 1.1001 1.5164 1.1001 1.101 1.5169 1.3326 1.3286 1.3365 1.3338 1.329 1.3347 1.3363 1.3328 1.329 1.2085 1.2077 3.5095 2.0854 1.5121 1.5121 1.5122 1.1001 1.1073 1.0999 1.1073 1.1001 1.0999 1.1001 1.1002 1.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 3 3 3 6 6 7 2 2 2 9 9 10 4 4 4 12 12 13 11 11 11 17 17 18 5 5 5 20 20 21 8 8 8 23 23 24 1 1 28 28 26 27 27 27 31 31 32 30 30 30 34 34 35 30 30 30 37 37 38 30 30 30 40 40 41 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 27 28 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 3 4 26 4 26 26 8 5 11 6 7 15 7 15 15 9 10 16 10 16 16 12 13 14 13 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 28 29 29 30 27 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 99.2138 104.8378 113.9275 97.3944 121.9587 116.5457 122.5071 122.93 120.9538 107.8948 111.8686 111.5126 109.1881 108.3427 107.9594 110.55 112.0775 107.9697 109.3549 108.822 107.972 110.9718 112.0509 107.664 109.38 108.749 107.9109 109.3802 111.8803 111.281 108.334 108.097 107.7472 111.2606 111.9143 109.1162 107.9965 108.1132 108.3241 111.3015 109.3442 111.9324 108.109 107.7473 108.2831 116.9776 117.1567 120.6859 158.0088 94.9985 106.924 102.848 105.2735 113.5199 113.5214 113.55 111.8372 109.4427 111.8047 107.6269 108.2992 107.656 109.4443 111.8435 111.8105 107.6326 107.6655 108.2704 111.8433 111.8239 109.4616 108.3342 107.6122 107.5871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 26 2 4 26 2 3 26 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 7 7 7 2 2 2 9 9 9 10 10 10 4 4 4 12 12 12 13 13 13 1 29 30 28 28 28 27 27 27 32 32 32 33 33 33 27 27 27 31 31 31 33 33 33 27 27 27 31 31 31 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 26 26 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 3 3 3 4 4 4 26 26 26 26 26 26 8 8 8 5 5 5 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 28 28 28 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 8 8 8 5 5 5 11 11 11 28 29 28 29 28 29 9 10 16 6 7 15 12 13 14 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 17 18 19 17 18 19 17 18 19 27 27 26 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 49.9108 -50.3338 -178.8946 149.108 -104.4731 23.2708 -67.062 -168.6815 59.9056 47.2887 -157.9264 166.189 -39.0261 -75.0448 79.7401 -99.4737 22.8024 141.5918 -151.4235 -31.3073 89.7124 -91.6914 30.9023 149.4062 -64.238 56.684 176.5575 177.1652 -61.9128 57.9608 59.0358 179.9578 -60.1687 -58.6877 -178.0586 61.956 -178.7159 61.9132 -58.0722 62.6856 -56.6853 -176.6707 -177.2768 62.6832 -57.9102 62.4079 -57.6321 -178.2255 -56.1458 -176.1857 63.2209 -86.3626 119.7905 -46.9344 0.3839 -119.4339 121.4163 62.394 -178.4357 -59.2494 175.0951 -65.7347 53.4516 -53.2478 65.9225 -174.8913 -179.1192 -59.9368 61.6781 65.7368 -175.0809 -53.466 -65.9064 53.276 174.8909 -63.1649 58.5421 177.6668 53.4481 175.1551 -65.7201 -174.9094 -53.2025 65.9223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 477 A 451 A 798 477 3140.5094581420 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 134 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00164 0.00238 0.00350 0.00448 0.00473 0.00528 0.00559 0.00600 0.00616 0.00720 0.01325 0.01444 0.01807 0.02588 0.03524 0.04254 0.04743 0.05220 0.05453 0.05519 0.05545 0.05892 0.05950 0.05958 0.05996 0.06133 0.06204 0.06314 0.06415 0.06593 0.06929 0.07113 0.08319 0.08636 0.08744 0.08860 0.08941 0.09047 0.09291 0.09372 0.11110 0.11373 0.11515 0.13365 0.13963 0.14143 0.14241 0.15503 0.15779 0.15853 0.16000 0.16023 0.16029 0.16062 0.16184 0.16410 0.16690 0.16749 0.18005 0.18648 0.18866 0.20193 0.20677 0.22314 0.23116 0.23218 0.23995 0.24199 0.24442 0.24894 0.25052 0.25238 0.25310 0.25836 0.26515 0.27522 0.28576 0.29801 0.30293 0.31170 0.31354 0.31825 0.32023 0.32885 0.32948 0.32963 0.33186 0.33365 0.33457 0.33662 0.33672 0.33681 0.33709 0.33870 0.33955 0.34279 0.34406 0.34764 0.35533 0.38808 0.41596 0.43123 0.43812 0.44319 0.46357 0.48153 0.50328 0.55994 0.56781 0.57675 0.58064 0.58767 0.58815 0.59105 0.59517 0.59538 0.63056 0.68803 1.42852 -3.62427146e-08 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 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 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 3.04659 3.07992 3.07297 3.44626 2.66490 2.64923 2.65752 2.07511 2.08432 2.87134 2.07762 2.07779 2.86297 2.07904 2.08078 2.86725 2.51606 2.51354 2.52905 2.52159 2.51546 2.52022 2.52644 2.52253 2.51011 2.27167 2.27391 13.70118 4.21221 2.87543 2.87964 2.87915 2.07240 2.08398 2.07388 2.08543 2.07712 2.07681 2.07374 2.07703 2.08456 1.76815 1.82771 1.95827 1.65222 2.14443 2.06084 2.12953 2.16473 2.11708 1.88314 1.95479 1.93698 1.91356 1.89411 1.88053 1.93704 1.95320 1.88859 1.89566 1.90625 1.88188 1.93737 1.95943 1.87908 1.90859 1.89461 1.88271 1.91200 1.95269 1.94533 1.89078 1.88507 1.87582 1.93986 1.95950 1.90763 1.87973 1.89027 1.88478 1.94450 1.90642 1.95773 1.88411 1.88001 1.88882 2.03686 2.02143 2.22328 1.67619 1.06375 1.87966 1.86539 1.87170 1.94324 1.95790 1.94096 1.97008 1.89382 1.94868 1.87997 1.87942 1.88916 1.89055 1.95387 1.95026 1.88584 1.88410 1.89690 1.96501 1.95054 1.89295 1.88809 1.87646 1.88796 0.79823 -0.91131 3.11589 2.29292 -2.13952 0.09360 -1.11632 -2.91389 1.07681 -0.41215 2.78581 1.70060 -1.38463 -2.54008 0.65788 -1.69994 0.42090 2.49192 -2.58985 -0.48226 1.62029 -1.63383 0.50834 2.57797 -1.00122 1.10554 -3.08667 -3.06764 -0.96088 1.13009 1.14478 -3.03165 -0.94067 -0.99854 -3.07846 1.11063 -3.10909 1.09417 -0.99992 1.11723 -0.96269 -3.05679 -3.12446 1.06166 -1.03922 1.06012 -1.03695 -3.13783 -1.00622 -3.10328 1.07902 -0.38909 2.68864 0.64343 -0.60510 -2.69486 1.50544 1.02240 3.10473 -1.09783 3.06205 -1.13881 0.94182 -1.03321 1.04912 3.12974 -3.13969 -1.06215 1.07026 1.09517 -3.11047 -0.97806 -1.10216 0.97538 3.10779 -1.05063 1.07860 -3.12489 1.00970 3.13893 -1.06455 -3.08430 -0.95507 1.12463 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00001 -0.00003 0.00001 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 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0.00004 0.00015 0.00013 0.00015 -0.00003 0.00000 -0.00000 0.00003 -0.00002 0.00002 0.00006 0.00006 0.00004 0.00005 0.00005 0.00002 -0.00019 -0.00020 -0.00018 -0.00007 -0.00009 -0.00008 -0.00011 -0.00012 -0.00011 -0.00011 -0.00013 -0.00012 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 0.00000 0.00001 -0.00000 -0.00006 -0.00010 0.00003 -0.00006 -0.00006 -0.00006 -0.00004 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 -0.00005 -0.00005 -0.00005 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00061 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00002 0.00002 -0.00004 0.00004 -0.00002 -0.00002 -0.00000 0.00003 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00004 0.00002 -0.00007 0.00015 0.00015 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00022 -0.00024 -0.00026 -0.00010 -0.00012 -0.00007 0.00036 0.00033 0.00034 -0.00012 -0.00005 -0.00014 -0.00006 -0.00011 -0.00003 0.00016 0.00018 0.00015 -0.00006 -0.00006 -0.00008 -0.00024 -0.00025 -0.00024 0.00016 0.00014 0.00014 0.00012 0.00010 0.00010 0.00012 0.00010 0.00010 0.00002 0.00003 0.00004 0.00002 0.00003 0.00005 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00018 -0.00026 -0.00014 -0.00008 -0.00009 -0.00008 0.00002 -0.00000 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 3.04659 3.07995 3.07297 3.44626 2.66489 2.64925 2.65752 2.07511 2.08432 2.87132 2.07761 2.07780 2.86297 2.07904 2.08078 2.86726 2.51606 2.51355 2.52905 2.52159 2.51547 2.52021 2.52644 2.52252 2.51012 2.27169 2.27392 13.70058 4.21223 2.87545 2.87963 2.87915 2.07241 2.08398 2.07387 2.08543 2.07712 2.07681 2.07374 2.07703 2.08456 1.76818 1.82769 1.95825 1.65224 2.14438 2.06088 2.12951 2.16470 2.11708 1.88317 1.95477 1.93697 1.91356 1.89411 1.88053 1.93704 1.95321 1.88856 1.89566 1.90628 1.88187 1.93735 1.95943 1.87911 1.90858 1.89460 1.88270 1.91200 1.95269 1.94533 1.89078 1.88505 1.87583 1.93985 1.95947 1.90764 1.87973 1.89028 1.88479 1.94450 1.90641 1.95774 1.88411 1.88002 1.88881 2.03690 2.02146 2.22321 1.67634 1.06390 1.87968 1.86538 1.87169 1.94324 1.95789 1.94096 1.97009 1.89381 1.94869 1.87996 1.87942 1.88917 1.89055 1.95388 1.95026 1.88583 1.88410 1.89690 1.96499 1.95055 1.89295 1.88810 1.87646 1.88796 0.79801 -0.91155 3.11563 2.29282 -2.13963 0.09353 -1.11596 -2.91357 1.07716 -0.41228 2.78576 1.70046 -1.38469 -2.54019 0.65785 -1.69978 0.42108 2.49207 -2.58992 -0.48231 1.62020 -1.63407 0.50809 2.57773 -1.00107 1.10568 -3.08654 -3.06753 -0.96078 1.13019 1.14489 -3.03155 -0.94058 -0.99853 -3.07844 1.11067 -3.10907 1.09421 -0.99987 1.11723 -0.96268 -3.05676 -3.12444 1.06167 -1.03922 1.06014 -1.03694 -3.13782 -1.00618 -3.10326 1.07904 -0.38926 2.68837 0.64329 -0.60518 -2.69495 1.50536 1.02242 3.10473 -1.09782 3.06208 -1.13881 0.94183 -1.03318 1.04912 3.12975 -3.13968 -1.06213 1.07028 1.09517 -3.11047 -0.97807 -1.10216 0.97539 3.10779 -1.05068 1.07856 -3.12491 1.00968 3.13892 -1.06456 -3.08433 -0.95509 1.12461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000009 0.001135 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.643658e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 5 5 5 8 8 8 11 11 11 14 14 14 15 15 15 16 16 16 26 26 27 27 30 30 30 31 31 31 32 32 32 33 33 33 2 3 4 26 8 5 11 6 7 15 9 10 16 12 13 14 17 18 19 20 21 22 23 24 25 28 29 28 30 31 32 33 34 35 36 37 38 39 40 41 42 1.6122 1.6298 1.6261 1.8237 1.4102 1.4019 1.4063 1.0981 1.103 1.5194 1.0994 1.0995 1.515 1.1002 1.1011 1.5173 1.3314 1.3301 1.3383 1.3344 1.3311 1.3336 1.3369 1.3349 1.3283 1.2021 1.2033 7.2504 2.229 1.5216 1.5238 1.5236 1.0967 1.1028 1.0974 1.1036 1.0992 1.099 1.0974 1.0991 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 3 3 3 6 6 7 2 2 2 9 9 10 4 4 4 12 12 13 11 11 11 17 17 18 5 5 5 20 20 21 8 8 8 23 23 24 1 1 28 28 26 27 27 27 31 31 32 30 30 30 34 34 35 30 30 30 37 37 38 30 30 30 40 40 41 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 27 28 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 3 4 26 4 26 26 8 5 11 6 7 15 7 15 15 9 10 16 10 16 16 12 13 14 13 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 28 29 29 30 27 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 101.3074 104.7203 112.2007 94.6653 122.8666 118.0775 122.0132 124.0296 121.2998 107.8958 112.0014 110.9808 109.6387 108.5244 107.7467 110.9842 111.9103 108.2085 108.6131 109.2202 107.824 111.0028 112.2669 107.6635 109.3539 108.5531 107.8711 109.5496 111.8809 111.4591 108.3336 108.0064 107.4768 111.1456 112.271 109.2993 107.7005 108.3045 107.99 111.4119 109.2299 112.1694 107.9516 107.7164 108.2214 116.7035 115.8196 127.3847 96.0384 60.9482 107.6964 106.8792 107.2404 111.3394 112.1795 111.2087 112.8775 108.5079 111.6513 107.7144 107.6828 108.2411 108.3204 111.9486 111.7416 108.0505 107.9509 108.6845 112.5868 111.7575 108.4582 108.1795 107.5135 108.172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 26 2 4 26 2 3 26 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 7 7 7 2 2 2 9 9 9 10 10 10 4 4 4 12 12 12 13 13 13 1 29 30 28 28 28 27 27 27 32 32 32 33 33 33 27 27 27 31 31 31 33 33 33 27 27 27 31 31 31 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 26 26 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 3 3 3 4 4 4 26 26 26 26 26 26 8 8 8 5 5 5 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 28 28 28 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 8 8 8 5 5 5 11 11 11 28 29 28 29 28 29 9 10 16 6 7 15 12 13 14 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 17 18 19 17 18 19 17 18 19 27 27 26 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 45.735 -52.2141 178.5273 131.3747 -122.5853 5.3628 -63.9603 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0320448927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 507.7800597999998 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7.122638 7.286840 6.205400 6.222157 6.837991 6.671365 7.925702 6.354866 6.385389 5.355502 6.837167 7.570282 7.470134 5.957756 6.659360 7.071001 6.896349 5.394411 5.188907 7.095804 5.504660 7.621086 7.415159 6.528954 8.272282 8.842907 4.056620 9.701494 9.110254 2.144089 2.761214 1.103562 2.763409 3.786176 2.573307 3.079926 0.000000 7.418693 7.349494 6.314174 6.867150 6.860892 6.434586 7.930207 6.274498 6.007392 5.459683 7.642445 8.500394 8.117938 6.958980 6.961976 6.997881 7.967710 6.641250 5.999112 7.666316 5.886775 7.824284 7.637707 6.327992 8.036709 9.183434 3.183874 9.886140 9.624618 2.186857 3.482607 1.099163 2.758994 4.349287 3.791363 3.759501 1.782614 0.000000 6.840430 7.156469 5.599859 6.247610 5.907878 5.547297 7.007789 6.357214 6.175577 5.477361 7.175481 7.881669 7.837879 6.635423 5.686884 7.364405 7.769080 6.076487 5.961704 6.392051 4.475170 6.447572 7.905801 6.993098 8.448737 8.478419 3.185686 9.303606 8.737894 2.184166 2.758214 1.099003 3.481197 3.762868 3.140194 2.525638 1.781359 1.786040 0.000000 4.832811 4.267484 4.452390 4.284598 5.629311 5.617811 6.482728 3.019272 3.176797 2.205421 4.711460 5.759284 4.832102 4.135481 6.211279 3.371956 5.032957 4.510312 2.891827 6.528041 5.680244 7.431434 3.893302 2.753094 4.552981 6.635467 3.194395 7.195580 7.299379 2.193140 2.800075 3.485760 1.097377 2.641502 3.122915 3.818041 3.782417 3.769711 4.346157 0.000000 6.428912 5.896514 5.756531 5.915518 6.724316 6.474923 7.667525 4.596713 4.449236 3.889075 6.416552 7.428396 6.600090 5.704163 7.216228 4.896939 6.544175 5.849639 4.471696 7.727111 6.460720 8.316942 5.538296 3.994860 5.924761 8.249020 3.199492 8.800487 8.893300 2.184222 3.490163 2.747145 1.099116 3.827888 3.765340 4.339958 3.094754 2.533788 3.763983 1.779021 0.000000 6.050255 5.779455 5.609239 5.119999 6.678031 6.690900 7.637047 4.667365 4.913448 3.703829 5.397537 6.310389 5.745891 4.396477 6.907448 4.960192 5.156426 4.361460 3.271260 7.141324 6.104189 8.111252 5.185157 4.268853 6.200561 7.832951 4.061998 8.555375 8.301246 2.145316 2.763961 2.776055 1.103104 3.152378 2.533857 3.764902 2.566728 3.128511 3.784836 1.774723 1.783576 0.000000 C10H17BF9IO3P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 507.7800597999998 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;31,32,33,30,27/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(1,2,3)/CRV:20.4;/rA:42nP4OOOCHHCHHCHHCCCFFFFFFFFFBIHHCCCCHHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s26;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;/rC:-1.3419,1.7031,-.9846;-1.7609,.3834,-1.8103;.2782,1.5378,-.9186;-1.5788,1.3074,.5748;1.1846,2.5582,-1.2388;2.0858,2.0901,-1.6567;.7643,3.2702,-1.9688;-1.2269,-.8869,-1.5107;-.3868,-1.1282,-2.1777;-.8779,-.9502,-.4699;-2.8626,1.011,1.0664;-3.3381,1.9068,1.4927;-3.5178,.5839,.2913;-2.7071,-.0227,2.1661;1.5792,3.3441,.0003;-2.3225,-1.9168,-1.6959;-3.9062,-.3474,2.6452;-1.9637,.431,3.1714;-2.1277,-1.1395,1.7099;.5074,3.8614,.6037;2.2217,2.5922,.8912;2.3861,4.3459,-.3515;-3.3849,-1.6418,-.9323;-1.861,-3.1182,-1.3416;-2.7374,-1.9862,-2.9558;-2.1584,3.2036,-1.623;2.718,-1.3565,-.6361;-2.5273,3.1728,-2.7667;-2.211,4.1352,-.8632;1.882,-1.7454,1.3933;1.223,-.4617,1.8758;3.0527,-2.1374,2.2864;.8841,-2.8889,1.259;.4276,-.1129,1.2062;.771,-.6502,2.8639;1.9512,.3526,1.9809;2.6641,-2.3378,3.2997;3.556,-3.0468,1.9286;3.7952,-1.3307,2.3618;.0603,-2.6512,.5741;1.3668,-3.8117,.9076;.4444,-3.087,2.2511; 0.1511676 0.1279144 0.1013644 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 470 469 469 469 470 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 475 475 475 475 475 MxSgAt= 42 MxSgA2= 42. 1 0.7531 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 P O O O C H H C H H C H H C C C F F F F F F F F F B I H H C C C C H H H H H H H H H 31 17 17 17 13 1 1 13 1 1 13 1 1 13 13 13 19 19 19 19 19 19 19 19 19 11 127 1 1 13 13 13 13 1 1 1 1 1 1 1 1 1 -0.05455 0.02570 0.00964 0.07629 0.00133 -0.00007 -0.00002 0.00226 0.00014 0.00002 0.00240 -0.00003 0.00002 -0.00061 -0.00022 0.00096 0.00035 0.00038 0.00104 0.00303 0.00022 0.00022 -0.00002 0.00039 -0.00002 0.11122 0.00003 -0.00970 -0.00889 0.00297 -0.00008 0.00093 -0.00018 0.00000 -0.00001 0.00000 0.00042 0.00008 0.00005 0.00001 0.00002 0.00014 -98.80433 -15.58099 -5.84635 -46.24733 1.49151 -0.31907 -0.07905 2.53897 0.62849 0.10122 2.69785 -0.15479 0.10932 -0.68449 -0.25153 1.08257 1.48191 1.59153 4.36013 12.74159 0.92817 0.94232 -0.10432 1.63531 -0.07369 159.52715 0.03096 -43.37120 -39.71628 3.33714 -0.08739 1.04913 -0.20601 0.01102 -0.02955 0.00040 1.88443 0.34742 0.20910 0.04202 0.10498 0.61841 -35.25584 -5.55968 -2.08612 -16.50220 0.53221 -0.11385 -0.02821 0.90597 0.22426 0.03612 0.96266 -0.05523 0.03901 -0.24424 -0.08975 0.38629 0.52878 0.56790 1.55580 4.54652 0.33119 0.33624 -0.03722 0.58352 -0.02630 56.92325 0.01105 -15.47592 -14.17176 1.19077 -0.03118 0.37435 -0.07351 0.00393 -0.01054 0.00014 0.67241 0.12397 0.07461 0.01499 0.03746 0.22067 -32.95758 -5.19726 -1.95013 -15.42645 0.49752 -0.10643 -0.02637 0.84691 0.20964 0.03376 0.89990 -0.05163 0.03647 -0.22832 -0.08390 0.36111 0.49431 0.53088 1.45438 4.25014 0.30960 0.31432 -0.03480 0.54548 -0.02458 53.21253 0.01033 -14.46707 -13.24792 1.11315 -0.02915 0.34995 -0.06872 0.00368 -0.00986 0.00013 0.62858 0.11589 0.06975 0.01402 0.03502 0.20628 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 0.024278 -0.008005 0.049242 0.063785 -0.000683 -0.001368 -0.002495 -0.002790 -0.001618 -0.000660 0.000388 0.002274 -0.001374 0.000792 0.000408 -0.001333 0.000549 0.002023 -0.000808 0.004862 0.001597 -0.000294 -0.000766 -0.001348 -0.000926 0.215970 0.001394 0.001827 -0.006906 0.008103 0.001453 0.001633 0.000494 0.001273 0.000773 0.001686 0.000812 0.000773 0.001148 0.000461 0.000379 0.000448 -0.099168 0.026264 -0.020029 -0.051660 -0.000862 -0.000330 0.003258 0.000637 -0.000671 -0.000319 0.001281 -0.000726 0.005080 0.000359 0.000019 0.001823 0.001181 -0.001037 0.003443 -0.001194 -0.000993 0.001077 0.001772 0.001798 0.001091 -0.169350 0.002404 -0.009729 0.025904 -0.005295 -0.000747 -0.000836 -0.000738 -0.000858 -0.000389 -0.000650 -0.000454 -0.000153 -0.000675 -0.000874 -0.000205 -0.000477 0.074891 -0.018259 -0.029212 -0.012125 0.001545 0.001698 -0.000763 0.002153 0.002289 0.000979 -0.001668 -0.001548 -0.003705 -0.001150 -0.000428 -0.000490 -0.001730 -0.000986 -0.002634 -0.003668 -0.000604 -0.000783 -0.001007 -0.000450 -0.000165 -0.046620 -0.003797 0.007902 -0.018998 -0.002808 -0.000706 -0.000797 0.000244 -0.000415 -0.000385 -0.001036 -0.000358 -0.000620 -0.000473 0.000413 -0.000174 0.000029 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 0.010318 0.036044 -0.002599 0.095364 -0.001268 -0.000693 -0.003700 0.001384 0.000182 0.001154 0.005777 0.005117 0.003505 0.002082 -0.001921 -0.000250 0.002652 0.001953 0.003144 -0.005999 -0.001698 -0.001608 0.000502 0.000061 -0.000424 0.082411 -0.005803 -0.008677 -0.001705 0.000238 0.000478 -0.000381 -0.000456 0.000661 0.000300 0.000719 -0.000194 -0.000694 -0.000247 -0.000396 -0.000602 -0.000220 0.185235 0.010055 -0.009198 -0.120624 -0.004567 -0.001252 -0.003356 -0.001314 -0.000213 -0.001353 -0.000872 0.002608 -0.000049 -0.000263 -0.001902 -0.000205 0.000300 0.001024 -0.000801 -0.003334 -0.001052 -0.000965 -0.000262 -0.000087 0.000245 0.232983 -0.001355 -0.003757 0.018339 0.006211 0.000904 -0.000389 0.000824 0.001448 0.000534 0.000388 0.000200 0.000065 -0.000245 0.001164 0.000652 0.000603 0.044822 0.015679 0.000854 -0.066613 0.002687 0.002494 0.006347 -0.004675 -0.002068 -0.002398 0.001130 0.001648 0.000492 0.000062 0.001643 -0.001223 0.000286 0.000608 -0.000926 0.002164 0.000669 0.001394 -0.001156 -0.001686 -0.001108 0.046872 0.001050 0.032318 -0.017896 0.000148 0.000231 -0.000004 -0.000282 0.000521 0.000152 0.000016 0.000000 0.000096 -0.000031 -0.000396 -0.000549 -0.000178 0.6462 0.4378 -0.6252 -0.4036 0.8912 0.2069 0.6477 0.1187 0.7526 -0.1479 -0.0934 0.2414 -31.984 -20.2 52.184 -11.413 -7.208 18.621 -10.669 -6.738 17.407 1 P 31 0.8472 -0.5311 -0.0153 -0.1203 -0.2198 0.9681 0.5175 0.8183 0.2501 -0.0308 -0.0231 0.0538 2.227 1.669 -3.897 0.795 0.596 -1.39 0.743 0.557 -1.3 2 O 17 0.113 -0.0539 0.9921 0.0439 0.9978 0.0492 0.9926 -0.038 -0.1151 -0.0303 -0.0201 0.0504 2.193 1.455 -3.647 0.782 0.519 -1.302 0.731 0.485 -1.217 3 O 17 -0.5602 0.8162 -0.1412 0.3791 0.4042 0.8324 0.7365 0.4128 -0.5359 -0.1056 -0.0994 0.205 7.64 7.193 -14.833 2.726 2.567 -5.293 2.548 2.399 -4.948 4 O 17 0.7172 -0.2381 0.6549 0.4234 0.8954 -0.1381 -0.5535 0.3763 0.743 -0.0044 -0.0019 0.0063 -0.595 -0.252 0.847 -0.212 -0.09 0.302 -0.198 -0.084 0.282 5 C 13 -0.3633 0.7157 -0.5965 0.8925 0.451 -0.0023 -0.2674 0.5332 0.8026 -0.0021 -0.0017 0.0038 -1.098 -0.915 2.013 -0.392 -0.326 0.718 -0.366 -0.305 0.671 6 H 1 0.3693 -0.4337 0.8219 0.8514 0.5124 -0.1122 -0.3725 0.7412 0.5585 -0.0056 -0.0043 0.0099 -2.998 -2.283 5.282 -1.07 -0.815 1.885 -1.0 -0.762 1.762 7 H 1 -0.545 0.703 0.4568 0.8142 0.314 0.4883 -0.1998 -0.6381 0.7436 -0.0035 -0.003 0.0065 -0.466 -0.409 0.875 -0.166 -0.146 0.312 -0.155 -0.136 0.292 8 C 13 -0.4358 0.8108 0.3907 0.8984 0.3655 0.2436 -0.0547 -0.4572 0.8877 -0.0018 -0.0016 0.0034 -0.942 -0.855 1.797 -0.336 -0.305 0.641 -0.314 -0.285 0.599 9 H 1 -0.1068 0.8122 0.5736 0.9155 -0.1447 0.3754 -0.3879 -0.5652 0.7281 -0.0022 -0.0014 0.0036 -1.155 -0.745 1.9 -0.412 -0.266 0.678 -0.385 -0.249 0.634 10 H 1 0.6837 -0.6421 0.3467 -0.2739 0.2146 0.9375 0.6764 0.7359 0.0291 -0.0055 -0.0012 0.0066 -0.735 -0.155 0.89 -0.262 -0.055 0.318 -0.245 -0.052 0.297 11 C 13 -0.6213 0.7754 0.1128 -0.1944 -0.292 0.9365 0.7591 0.5599 0.3322 -0.0046 -0.0026 0.0072 -2.447 -1.389 3.836 -0.873 -0.496 1.369 -0.816 -0.463 1.28 12 H 1 0.2276 -0.1434 0.9631 0.8876 -0.3761 -0.2658 0.4003 0.9154 0.0416 -0.0038 -0.0028 0.0066 -2.022 -1.518 3.54 -0.722 -0.542 1.263 -0.675 -0.506 1.181 13 H 1 -0.6162 0.6606 -0.4288 -0.2596 0.3437 0.9025 0.7436 0.6674 -0.0403 -0.0016 -0.0011 0.0027 -0.218 -0.141 0.359 -0.078 -0.05 0.128 -0.073 -0.047 0.12 14 C 13 0.5042 -0.2054 0.8388 0.5836 0.797 -0.1557 0.6366 -0.568 -0.5217 -0.002 -0.0017 0.0037 -0.265 -0.229 0.494 -0.094 -0.082 0.176 -0.088 -0.076 0.165 15 C 13 0.8625 0.2303 0.4507 -0.5045 0.3199 0.802 -0.0405 0.919 -0.3921 -0.0015 -8.0E-4 0.0024 -0.202 -0.114 0.316 -0.072 -0.041 0.113 -0.067 -0.038 0.105 16 C 13 0.6792 -0.5534 -0.4821 0.3162 -0.3721 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4.267744455925e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572397264 LenY= 1572169258 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;31,32,33,30,27/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(1,2,3)/CRV:20.4;/rA:42nP4OOOCHHCHHCHHCCCFFFFFFFFFBIHHCCCCHHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s26;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;/rC:-.283,-.3659,2.056;1.2795,-.4381,2.4463;-.8576,-1.7035,2.7887;-.3638,-.9911,.557;-1.9978,-1.723,3.604;-1.8507,-2.4945,4.3715;-2.1765,-.7481,4.0879;2.0217,-1.6327,2.3418;2.0864,-2.1423,3.3139;1.5822,-2.3262,1.6105;.2716,-.3658,-.5307;-.4201,.3087,-1.0569;1.1669,.1968,-.2236;.7121,-1.4526,-1.4934;-3.2371,-2.074,2.798;3.4177,-1.2828,1.8683;1.3392,-.9017,-2.5306;-.3194,-2.1553,-1.9533;1.5553,-2.312,-.909;-3.4141,-1.2179,1.7899;-3.1729,-3.2993,2.2819;-4.3088,-2.0162,3.5897;3.3878,-.6239,.7054;4.1148,-2.4066,1.6866;4.0694,-.5268,2.7446;-.9864,1.2938,2.3328;.4433,-5.1973,3.5035;-.4251,1.9915,3.1349;-1.9991,1.5408,1.7316;.4574,-5.5449,1.3018;-.5011,-4.5464,.6697;-.0077,-6.9786,1.0772;1.8904,-5.349,.8229;-.2338,-3.5046,.8837;-.4758,-4.6813,-.4245;-1.5322,-4.7029,1.0113;-.0077,-7.1773,-.0083;.6609,-7.7073,1.5568;-1.0288,-7.1385,1.4509;2.2684,-4.339,1.0263;2.5771,-6.0718,1.2856;1.9173,-5.4997,-.2696; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 120 C1[X(C10H17BF9IO3P)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 507.7800597999998 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;31,32,33,30,27/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(1,2,3)/CRV:20.4;/rA:42nP4OOOCHHCHHCHHCCCFFFFFFFFFBIHHCCCCHHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s26;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;/rC:-.283,-.3659,2.056;1.2795,-.4381,2.4463;-.8576,-1.7035,2.7887;-.3638,-.9911,.557;-1.9978,-1.723,3.604;-1.8507,-2.4945,4.3715;-2.1765,-.7481,4.0879;2.0217,-1.6326,2.3418;2.0864,-2.1423,3.3139;1.5822,-2.3262,1.6105;.2716,-.3658,-.5307;-.4202,.3087,-1.0569;1.1669,.1968,-.2236;.7121,-1.4526,-1.4934;-3.2371,-2.074,2.798;3.4177,-1.2828,1.8683;1.3392,-.9017,-2.5306;-.3194,-2.1553,-1.9533;1.5553,-2.312,-.909;-3.4141,-1.2179,1.7899;-3.1729,-3.2993,2.2819;-4.3088,-2.0162,3.5897;3.3878,-.6239,.7054;4.1148,-2.4066,1.6866;4.0694,-.5268,2.7446;-.9864,1.2938,2.3328;.4433,-5.1973,3.5035;-.4251,1.9915,3.1349;-1.9991,1.5408,1.7316;.4574,-5.5449,1.3018;-.5011,-4.5464,.6697;-.0077,-6.9786,1.0772;1.8904,-5.349,.8229;-.2338,-3.5046,.8837;-.4758,-4.6813,-.4245;-1.5322,-4.7029,1.0113;-.0077,-7.1773,-.0083;.6609,-7.7073,1.5568;-1.0288,-7.1385,1.4509;2.2684,-4.339,1.0263;2.5771,-6.0718,1.2856;1.9173,-5.4997,-.2696; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 31 16 16 16 12 1 1 12 1 1 12 1 1 12 12 12 19 19 19 19 19 19 19 19 19 11 127 1 1 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 11.0093053 126.9004000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 1 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 3 5 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 2.7500000 5830.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3fos_tBuI_add1.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 5 5 5 8 8 8 11 11 11 14 14 14 15 15 15 16 16 16 26 26 27 27 30 30 30 31 31 31 32 32 32 33 33 33 2 3 4 26 8 5 11 6 7 15 9 10 16 12 13 14 17 18 19 20 21 22 23 24 25 28 29 28 30 31 32 33 34 35 36 37 38 39 40 41 42 1.6122 1.6298 1.6261 1.8237 1.4102 1.4019 1.4063 1.0981 1.103 1.5194 1.0994 1.0995 1.515 1.1002 1.1011 1.5173 1.3314 1.3301 1.3383 1.3344 1.3311 1.3336 1.3369 1.3349 1.3283 1.2021 1.2033 7.2504 2.229 1.5216 1.5238 1.5236 1.0967 1.1028 1.0974 1.1036 1.0992 1.099 1.0974 1.0991 1.1031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 3 3 3 6 6 7 2 2 2 9 9 10 4 4 4 12 12 13 11 11 11 17 17 18 5 5 5 20 20 21 8 8 8 23 23 24 1 1 28 28 26 27 27 27 31 31 32 30 30 30 34 34 35 30 30 30 37 37 38 30 30 30 40 40 41 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 27 28 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 3 4 26 4 26 26 8 5 11 6 7 15 7 15 15 9 10 16 10 16 16 12 13 14 13 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 28 29 29 30 27 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 101.3074 104.7203 112.2007 94.6653 122.8666 118.0775 122.0132 124.0296 121.2998 107.8958 112.0014 110.9808 109.6387 108.5244 107.7467 110.9842 111.9103 108.2085 108.6131 109.2202 107.824 111.0028 112.2669 107.6635 109.3539 108.5531 107.8711 109.5496 111.8809 111.4591 108.3336 108.0064 107.4768 111.1456 112.271 109.2993 107.7005 108.3045 107.99 111.4119 109.2299 112.1694 107.9516 107.7164 108.2214 116.7035 115.8196 127.3847 96.0384 60.9482 107.6964 106.8792 107.2404 111.3394 112.1795 111.2087 112.8775 108.5079 111.6513 107.7144 107.6828 108.2411 108.3204 111.9486 111.7416 108.0505 107.9509 108.6845 112.5868 111.7575 108.4582 108.1795 107.5135 108.172 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 26 2 4 26 2 3 26 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 7 7 7 2 2 2 9 9 9 10 10 10 4 4 4 12 12 12 13 13 13 1 29 30 28 28 28 27 27 27 32 32 32 33 33 33 27 27 27 31 31 31 33 33 33 27 27 27 31 31 31 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 26 26 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 3 3 3 4 4 4 26 26 26 26 26 26 8 8 8 5 5 5 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 28 28 28 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 8 8 8 5 5 5 11 11 11 28 29 28 29 28 29 9 10 16 6 7 15 12 13 14 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 17 18 19 17 18 19 17 18 19 27 27 26 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 45.735 -52.2141 178.5273 131.3747 -122.5853 5.3628 -63.9603 -166.9538 61.6969 -23.6145 159.6152 97.437 -79.3333 -145.5359 37.6938 -97.3996 24.1158 142.7765 -148.3877 -27.6313 92.8356 -93.6116 29.1258 147.7066 -57.3658 63.3428 -176.8534 -175.7631 -55.0545 64.7494 65.5909 -173.7005 -53.8966 -57.2123 -176.3829 63.6343 -178.1378 62.6916 -57.2912 64.0124 -55.1582 -175.1409 -179.0181 60.8288 -59.5429 60.7405 -59.4126 -179.7842 -57.652 -177.8051 61.8233 -22.293 154.0475 36.8659 -34.6699 -154.4041 86.2553 58.5791 177.8877 -62.9012 175.4425 -65.2489 53.9621 -59.1985 60.1101 179.3212 -179.8911 -60.8565 61.3212 62.7487 -178.2167 -56.0389 -63.1492 55.8854 178.0631 -60.1967 61.7991 -179.0428 57.8517 179.8476 -60.9943 -176.7176 -54.7217 64.4364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00154 0.00241 0.00290 0.00322 0.00327 0.00377 0.00425 0.00453 0.00460 0.00665 0.01178 0.01507 0.01705 0.02127 0.03138 0.03331 0.03679 0.04304 0.04343 0.04450 0.04486 0.04580 0.04643 0.04683 0.04699 0.04803 0.04888 0.05497 0.05628 0.06183 0.06260 0.06440 0.06757 0.07096 0.07799 0.09991 0.10073 0.10102 0.10537 0.10570 0.10867 0.10962 0.11044 0.11123 0.11479 0.12108 0.12132 0.12481 0.12619 0.13285 0.13536 0.13621 0.14007 0.14220 0.14400 0.14583 0.14677 0.14733 0.15857 0.16076 0.17090 0.17443 0.17742 0.18134 0.20013 0.20785 0.21980 0.22941 0.23492 0.24391 0.24746 0.24784 0.25104 0.25661 0.25807 0.26358 0.27697 0.28071 0.28450 0.28843 0.29896 0.29932 0.32528 0.32706 0.33063 0.33760 0.33884 0.33936 0.34069 0.34526 0.34564 0.34647 0.34782 0.34878 0.34900 0.34931 0.35105 0.35282 0.35492 0.35798 0.38406 0.38837 0.39008 0.39423 0.39796 0.39955 0.40136 0.40352 0.40841 0.41559 0.42852 0.44094 0.45170 0.49955 0.56548 0.56600 0.56810 0.63946 1.16421 Angle between quadratic step and forces= 80.31 degrees. 1 2 0.00051203 0.00000026 0.00000008 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 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 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 3.04659 3.07992 3.07297 3.44626 2.66490 2.64923 2.65752 2.07511 2.08432 2.87134 2.07762 2.07779 2.86297 2.07904 2.08078 2.86725 2.51606 2.51354 2.52905 2.52159 2.51546 2.52022 2.52644 2.52253 2.51011 2.27167 2.27391 13.70118 4.21221 2.87543 2.87964 2.87915 2.07240 2.08398 2.07388 2.08543 2.07712 2.07681 2.07374 2.07703 2.08456 1.76815 1.82771 1.95827 1.65222 2.14443 2.06084 2.12953 2.16473 2.11708 1.88314 1.95479 1.93698 1.91356 1.89411 1.88053 1.93704 1.95320 1.88859 1.89566 1.90625 1.88188 1.93737 1.95943 1.87908 1.90859 1.89461 1.88271 1.91200 1.95269 1.94533 1.89078 1.88507 1.87582 1.93986 1.95950 1.90763 1.87973 1.89027 1.88478 1.94450 1.90642 1.95773 1.88411 1.88001 1.88882 2.03686 2.02143 2.22328 1.67619 1.06375 1.87966 1.86539 1.87170 1.94324 1.95790 1.94096 1.97008 1.89382 1.94868 1.87997 1.87942 1.88916 1.89055 1.95387 1.95026 1.88584 1.88410 1.89690 1.96501 1.95054 1.89295 1.88809 1.87646 1.88796 0.79823 -0.91131 3.11589 2.29292 -2.13952 0.09360 -1.11632 -2.91389 1.07681 -0.41215 2.78581 1.70060 -1.38463 -2.54008 0.65788 -1.69994 0.42090 2.49192 -2.58985 -0.48226 1.62029 -1.63383 0.50834 2.57797 -1.00122 1.10554 -3.08667 -3.06764 -0.96088 1.13009 1.14478 -3.03165 -0.94067 -0.99854 -3.07846 1.11063 -3.10909 1.09417 -0.99992 1.11723 -0.96269 -3.05679 -3.12446 1.06166 -1.03922 1.06012 -1.03695 -3.13783 -1.00622 -3.10328 1.07902 -0.38909 2.68864 0.64343 -0.60510 -2.69486 1.50544 1.02240 3.10473 -1.09783 3.06205 -1.13881 0.94182 -1.03321 1.04912 3.12974 -3.13969 -1.06215 1.07026 1.09517 -3.11047 -0.97806 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-0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00003 -0.00004 -0.00003 -0.00001 0.00003 0.00003 -0.00001 0.00002 0.00005 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00026 -0.00002 0.00004 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00008 -0.00005 0.00002 -0.00003 -0.00003 0.00001 -0.00003 -0.00004 -0.00002 0.00004 -0.00004 -0.00006 0.00002 0.00005 -0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00005 -0.00001 -0.00001 0.00002 0.00006 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00000 -0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00022 -0.00001 -0.00022 0.00008 0.00001 0.00005 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00006 -0.00002 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00065 -0.00063 -0.00062 -0.00045 -0.00051 -0.00053 0.00079 0.00072 0.00077 0.00001 0.00007 0.00012 0.00018 0.00006 0.00012 0.00050 0.00053 0.00047 0.00027 0.00029 0.00022 -0.00053 -0.00055 -0.00053 -0.00003 -0.00005 -0.00004 -0.00007 -0.00010 -0.00008 -0.00012 -0.00014 -0.00013 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00008 -0.00007 -0.00007 -0.00009 -0.00010 -0.00010 -0.00010 -0.00011 -0.00012 -0.00005 -0.00006 -0.00006 -0.00033 -0.00038 -0.00004 -0.00004 -0.00004 -0.00001 -0.00007 -0.00005 -0.00008 -0.00005 -0.00003 -0.00006 -0.00010 -0.00008 -0.00011 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00003 -0.00004 -0.00003 3.04658 3.07995 3.07300 3.44625 2.66491 2.64928 2.65749 2.07511 2.08431 2.87131 2.07760 2.07780 2.86297 2.07904 2.08079 2.86726 2.51607 2.51357 2.52902 2.52160 2.51545 2.52021 2.52645 2.52252 2.51012 2.27168 2.27392 13.70093 4.21219 2.87547 2.87963 2.87917 2.07240 2.08398 2.07387 2.08543 2.07712 2.07682 2.07374 2.07703 2.08456 1.76823 1.82766 1.95829 1.65219 2.14440 2.06085 2.12950 2.16469 2.11706 1.88318 1.95475 1.93692 1.91357 1.89416 1.88053 1.93705 1.95319 1.88854 1.89567 1.90630 1.88187 1.93736 1.95944 1.87914 1.90857 1.89459 1.88268 1.91201 1.95269 1.94535 1.89078 1.88504 1.87582 1.93984 1.95946 1.90764 1.87974 1.89029 1.88481 1.94449 1.90642 1.95774 1.88411 1.88002 1.88881 2.03708 2.02143 2.22306 1.67626 1.06375 1.87970 1.86540 1.87170 1.94321 1.95791 1.94093 1.97015 1.89380 1.94866 1.87997 1.87940 1.88916 1.89055 1.95388 1.95026 1.88583 1.88410 1.89690 1.96501 1.95054 1.89294 1.88808 1.87647 1.88797 0.79758 -0.91194 3.11527 2.29247 -2.14002 0.09307 -1.11553 -2.91318 1.07758 -0.41214 2.78588 1.70072 -1.38445 -2.54002 0.65800 -1.69944 0.42143 2.49239 -2.58958 -0.48196 1.62051 -1.63436 0.50779 2.57743 -1.00125 1.10549 -3.08671 -3.06771 -0.96098 1.13001 1.14466 -3.03179 -0.94080 -0.99858 -3.07848 1.11061 -3.10913 1.09414 -0.99995 1.11715 -0.96276 -3.05685 -3.12455 1.06157 -1.03932 1.06002 -1.03705 -3.13794 -1.00627 -3.10334 1.07896 -0.38942 2.68825 0.64339 -0.60515 -2.69490 1.50543 1.02233 3.10468 -1.09791 3.06200 -1.13884 0.94176 -1.03331 1.04904 3.12963 -3.13965 -1.06211 1.07029 1.09517 -3.11047 -0.97807 -1.10213 0.97541 3.10782 -1.05067 1.07856 -3.12492 1.00973 3.13895 -1.06453 -3.08434 -0.95511 1.12460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000009 0.001699 0.000512 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.667235e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 5 5 5 8 8 8 11 11 11 14 14 14 15 15 15 16 16 16 26 26 27 27 30 30 30 31 31 31 32 32 32 33 33 33 2 3 4 26 8 5 11 6 7 15 9 10 16 12 13 14 17 18 19 20 21 22 23 24 25 28 29 28 30 31 32 33 34 35 36 37 38 39 40 41 42 1.6122 1.6298 1.6261 1.8237 1.4102 1.4019 1.4063 1.0981 1.103 1.5194 1.0994 1.0995 1.515 1.1002 1.1011 1.5173 1.3314 1.3301 1.3383 1.3344 1.3311 1.3336 1.3369 1.3349 1.3283 1.2021 1.2033 7.2504 2.229 1.5216 1.5238 1.5236 1.0967 1.1028 1.0974 1.1036 1.0992 1.099 1.0974 1.0991 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 3 3 3 6 6 7 2 2 2 9 9 10 4 4 4 12 12 13 11 11 11 17 17 18 5 5 5 20 20 21 8 8 8 23 23 24 1 1 28 28 26 27 27 27 31 31 32 30 30 30 34 34 35 30 30 30 37 37 38 30 30 30 40 40 41 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 27 28 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 3 4 26 4 26 26 8 5 11 6 7 15 7 15 15 9 10 16 10 16 16 12 13 14 13 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 28 29 29 30 27 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 101.3074 104.7203 112.2007 94.6653 122.8666 118.0775 122.0132 124.0296 121.2998 107.8958 112.0014 110.9808 109.6387 108.5244 107.7467 110.9842 111.9103 108.2085 108.6131 109.2202 107.824 111.0028 112.2669 107.6635 109.3539 108.5531 107.8711 109.5496 111.8809 111.4591 108.3336 108.0064 107.4768 111.1456 112.271 109.2993 107.7005 108.3045 107.99 111.4119 109.2299 112.1694 107.9516 107.7164 108.2214 116.7035 115.8196 127.3847 96.0384 60.9482 107.6964 106.8792 107.2404 111.3394 112.1795 111.2087 112.8775 108.5079 111.6513 107.7144 107.6828 108.2411 108.3204 111.9486 111.7416 108.0505 107.9509 108.6845 112.5868 111.7575 108.4582 108.1795 107.5135 108.172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 26 2 4 26 2 3 26 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 7 7 7 2 2 2 9 9 9 10 10 10 4 4 4 12 12 12 13 13 13 1 29 30 28 28 28 27 27 27 32 32 32 33 33 33 27 27 27 31 31 31 33 33 33 27 27 27 31 31 31 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 26 26 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 3 3 3 4 4 4 26 26 26 26 26 26 8 8 8 5 5 5 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 28 28 28 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 8 8 8 5 5 5 11 11 11 28 29 28 29 28 29 9 10 16 6 7 15 12 13 14 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 17 18 19 17 18 19 17 18 19 27 27 26 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 45.735 -52.2141 178.5273 131.3747 -122.5853 5.3628 -63.9603 -166.9538 61.6969 -23.6145 159.6152 97.437 -79.3333 -145.5359 37.6938 -97.3996 24.1158 142.7765 -148.3877 -27.6313 92.8356 -93.6116 29.1258 147.7066 -57.3658 63.3428 -176.8534 -175.7631 -55.0545 64.7494 65.5909 -173.7005 -53.8966 -57.2123 -176.3829 63.6343 -178.1378 62.6916 -57.2912 64.0124 -55.1582 -175.1409 -179.0181 60.8288 -59.5429 60.7405 -59.4126 -179.7842 -57.652 -177.8051 61.8233 -22.293 154.0475 36.8659 -34.6699 -154.4041 86.2553 58.5791 177.8877 -62.9012 175.4425 -65.2489 53.9621 -59.1985 60.1101 179.3212 -179.8911 -60.8565 61.3212 62.7487 -178.2167 -56.0389 -63.1492 55.8854 178.0631 -60.1967 61.7991 -179.0428 57.8517 179.8476 -60.9943 -176.7176 -54.7217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 477 A 451 A 451 798 477 114 113 3355.5896965596 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0410923470 0.000000 1.612185 0.000000 1.629825 2.507163 0.000000 1.626143 2.564333 2.394118 0.000000 2.679368 3.705756 1.401912 3.534157 0.000000 3.514329 4.211156 2.029109 4.361378 1.098101 0.000000 2.803630 3.838677 2.083380 3.976491 1.102976 1.799029 0.000000 2.645420 1.410202 2.914628 3.047644 4.214027 4.456227 4.632094 0.000000 3.217430 2.075537 3.022440 3.863821 4.115884 4.091836 4.551348 1.099429 0.000000 2.742285 2.086817 2.779943 2.584457 4.141762 4.408606 4.770261 1.099521 1.785878 0.000000 2.645396 3.143742 3.752655 1.406298 4.907952 5.750354 5.241251 3.594293 4.607547 3.185180 0.000000 3.188044 3.964677 4.362184 2.072953 5.323642 6.274690 5.538124 4.613331 5.602974 4.250534 1.100180 0.000000 2.759591 2.746618 4.096790 2.088923 5.324687 6.120803 5.537220 3.264809 4.339384 3.146730 1.101101 1.796036 0.000000 3.843075 4.107576 4.567589 2.361077 5.779323 6.484618 6.323893 4.056666 5.047187 3.339849 1.517281 2.138882 2.130716 0.000000 3.492160 4.816656 2.408213 3.801416 1.519449 2.138865 2.132358 5.296993 5.348838 4.969820 5.129240 5.336000 5.803661 5.865015 0.000000 3.817203 2.370474 4.393383 4.013018 5.703864 5.957338 6.042132 1.515019 2.144922 2.126973 4.061222 5.081183 3.410434 4.318560 6.765821 0.000000 4.894434 4.998787 5.810667 3.527278 7.031689 7.768658 7.495952 4.974044 6.021266 4.386077 2.329563 2.594652 2.560993 1.331440 7.121205 4.880147 0.000000 4.390602 4.986106 4.793711 2.767458 5.821309 6.516320 6.474976 4.919533 5.790556 4.043000 2.361266 2.623955 3.276200 1.330111 5.576222 5.415819 2.157785 0.000000 3.994783 3.853014 4.457067 2.752693 5.774052 6.286359 6.429790 3.353695 4.259561 2.519770 2.361986 3.285213 2.629631 1.338317 6.063516 3.498738 2.159970 2.151625 0.000000 3.255839 4.803041 2.787309 3.297829 2.356283 3.276963 2.652061 5.479477 5.782033 5.120847 4.437953 4.404368 5.200147 5.278299 1.334370 6.832515 6.431242 4.946429 5.759899 0.000000 4.124038 5.295076 2.857285 4.024198 2.369321 2.600458 3.280782 5.455757 5.483018 4.899825 5.327332 5.634077 6.110197 5.723280 1.331125 6.904537 7.019123 5.233309 5.789007 2.152330 0.000000 4.613341 5.918400 3.556722 5.080448 2.329546 2.623402 2.530441 6.463719 6.402346 6.222266 6.378168 6.489786 7.030096 7.166902 1.333642 7.949794 8.402403 6.830729 7.396881 2.162627 2.155706 0.000000 3.919854 2.740396 4.850626 3.772431 6.214078 6.661905 6.512918 2.358298 3.286821 2.641416 3.362266 4.298324 2.543356 3.560988 7.097238 1.336936 3.839986 4.812124 2.968818 6.913340 7.258456 8.336347 0.000000 4.862284 3.534217 5.141348 4.830945 6.442666 6.542436 6.935223 2.325790 2.613878 2.535053 4.883795 5.955303 4.372257 4.754077 7.442874 1.334863 5.268233 5.742313 3.646574 7.622859 7.366254 8.644715 2.160867 0.000000 4.409533 2.807204 5.065796 4.965394 6.243505 6.447243 6.392594 2.361861 2.620398 3.272681 5.017642 5.941864 4.214058 5.485413 7.468772 1.328294 5.951711 6.632045 4.780911 7.575784 7.768689 8.551464 2.152339 2.157564 0.000000 1.823684 2.854263 3.034498 2.960024 3.426368 4.387972 2.943805 4.196769 4.712821 4.497036 3.540657 3.575075 3.517896 5.006762 4.077279 5.123527 5.820793 5.541828 5.474669 3.535121 5.087239 4.855304 5.045751 6.335039 5.389395 0.000000 5.095605 4.946380 3.795969 5.198579 4.247283 3.649744 5.196136 4.067843 3.474014 3.622624 6.296553 7.201242 6.596260 6.250046 4.878254 5.181081 7.460920 6.293709 5.388076 5.800920 4.262734 5.719148 6.116750 4.956699 5.961421 6.748923 0.000000 2.596385 3.046777 3.736273 3.942685 4.060887 4.866764 3.388327 4.444109 4.840161 4.999475 4.413406 4.516922 4.127330 5.880136 4.954689 5.205017 6.601590 6.564776 6.228607 4.587271 6.022484 5.599211 5.223111 6.484693 5.166712 1.202118 7.250354 0.000000 2.585594 3.895631 3.598030 3.234805 3.762763 4.824373 3.289798 5.158455 5.723545 5.271924 3.729438 3.433166 3.956344 5.168314 3.966971 6.110018 5.939372 5.482772 5.869482 3.100994 5.010730 4.630281 5.895506 7.277579 6.490580 1.203304 7.382793 2.156286 0.000000 5.285808 5.297684 4.323941 4.686879 5.092697 4.904643 6.140825 4.339897 4.275537 3.423573 5.496889 6.371691 5.983123 4.962334 5.285380 5.220111 6.084823 4.763200 4.067525 5.826642 4.379753 6.356337 5.758374 4.834651 6.349054 7.065096 2.229005 7.806167 7.511741 0.000000 4.409816 4.817188 3.563608 3.559797 4.338465 4.442426 5.377617 4.201287 4.412118 3.186663 4.417645 5.153629 5.106721 3.965133 4.257724 5.238748 5.187793 3.553896 3.422536 4.562821 3.360474 5.424656 5.523632 5.188424 6.430619 6.091764 3.057077 6.987627 6.358117 1.521611 0.000000 6.690418 6.805074 5.610482 6.020611 6.161673 5.861363 7.251681 5.856334 5.725176 4.945401 6.811182 7.604539 7.386342 6.136957 6.119202 6.693311 7.194438 5.704797 5.307062 6.730268 5.000628 7.031134 7.214491 6.186231 7.812107 8.424144 3.043519 9.212470 8.773432 1.523838 2.514932 0.000000 5.574559 5.208184 4.970433 4.913622 6.000074 5.893780 6.954749 4.016902 4.065280 3.138911 5.411529 6.393865 5.689828 4.683483 6.396714 4.467533 5.597190 4.773836 3.512091 6.792541 5.653914 7.562596 4.957999 3.788342 5.629811 7.394743 3.050054 8.036729 7.963826 1.523581 2.527243 2.514597 0.000000 3.350862 3.759667 2.694783 2.538021 3.699466 3.974828 4.651830 3.273763 3.625556 2.283559 3.479654 4.282758 4.109575 3.279622 3.838102 4.386188 4.572471 3.142665 2.799479 4.020510 3.261182 5.113054 4.630938 4.556365 5.554102 5.068613 3.191629 5.942307 5.412119 2.194409 1.096666 3.486693 2.813824 0.000000 4.981300 5.415500 4.397481 3.820211 5.224722 5.447429 6.222966 4.815050 5.194917 3.731420 4.381068 5.030256 5.151229 3.602495 4.980743 5.653824 4.692105 2.956712 3.158110 5.052988 4.063123 6.157019 5.715426 5.541202 6.925520 6.600440 4.066934 7.562949 6.759000 2.144010 1.102793 2.784188 2.756926 1.776176 0.000000 4.632704 5.306017 3.551134 3.917841 3.977297 4.033522 5.051875 4.881321 4.995289 3.963265 4.943901 5.534492 5.728687 4.677055 3.606940 6.077233 5.936345 4.092662 4.351666 4.036450 2.505228 4.644977 6.398277 6.133357 7.198830 6.164803 3.218334 7.109851 6.302432 2.179891 1.097448 2.739900 3.488171 1.771499 1.782752 0.000000 7.122638 7.286840 6.205400 6.222157 6.837991 6.671365 7.925702 6.354866 6.385389 5.355502 6.837167 7.570282 7.470134 5.957756 6.659360 7.071001 6.896349 5.394411 5.188907 7.095804 5.504660 7.621086 7.415159 6.528954 8.272282 8.842907 4.056620 9.701494 9.110254 2.144089 2.761214 1.103562 2.763409 3.786176 2.573307 3.079926 0.000000 7.418693 7.349494 6.314174 6.867150 6.860892 6.434586 7.930207 6.274498 6.007392 5.459683 7.642445 8.500394 8.117938 6.958980 6.961976 6.997881 7.967710 6.641250 5.999112 7.666316 5.886775 7.824284 7.637707 6.327992 8.036709 9.183434 3.183874 9.886140 9.624618 2.186857 3.482607 1.099163 2.758994 4.349287 3.791363 3.759501 1.782614 0.000000 6.840430 7.156469 5.599859 6.247610 5.907878 5.547297 7.007789 6.357214 6.175577 5.477361 7.175481 7.881669 7.837879 6.635423 5.686884 7.364405 7.769080 6.076487 5.961704 6.392051 4.475170 6.447572 7.905801 6.993098 8.448737 8.478419 3.185686 9.303606 8.737894 2.184166 2.758214 1.099003 3.481197 3.762868 3.140194 2.525638 1.781359 1.786040 0.000000 4.832811 4.267484 4.452390 4.284598 5.629311 5.617811 6.482728 3.019272 3.176797 2.205421 4.711460 5.759284 4.832102 4.135481 6.211279 3.371956 5.032957 4.510312 2.891827 6.528041 5.680244 7.431434 3.893302 2.753094 4.552981 6.635467 3.194395 7.195580 7.299379 2.193140 2.800075 3.485760 1.097377 2.641502 3.122915 3.818041 3.782417 3.769711 4.346157 0.000000 6.428912 5.896514 5.756531 5.915518 6.724316 6.474923 7.667525 4.596713 4.449236 3.889075 6.416552 7.428396 6.600090 5.704163 7.216228 4.896939 6.544175 5.849639 4.471696 7.727111 6.460720 8.316942 5.538296 3.994860 5.924761 8.249020 3.199492 8.800487 8.893300 2.184222 3.490163 2.747145 1.099116 3.827888 3.765340 4.339958 3.094754 2.533788 3.763983 1.779021 0.000000 6.050255 5.779455 5.609239 5.119999 6.678031 6.690900 7.637047 4.667365 4.913448 3.703829 5.397537 6.310389 5.745891 4.396477 6.907448 4.960192 5.156426 4.361460 3.271260 7.141324 6.104189 8.111252 5.185157 4.268853 6.200561 7.832951 4.061998 8.555375 8.301246 2.145316 2.763961 2.776055 1.103104 3.152378 2.533857 3.764902 2.566728 3.128511 3.784836 1.774723 1.783576 0.000000 C10H17BF9IO3P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 507.7800597999998 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;31,32,33,30,27/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(1,2,3)/CRV:20.4;/rA:42nP4OOOCHHCHHCHHCCCFFFFFFFFFBIHHCCCCHHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s26;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;/rC:-1.3419,1.7031,-.9846;-1.7609,.3834,-1.8103;.2782,1.5378,-.9186;-1.5788,1.3074,.5748;1.1846,2.5582,-1.2388;2.0858,2.0901,-1.6567;.7643,3.2702,-1.9688;-1.2269,-.8869,-1.5107;-.3868,-1.1282,-2.1777;-.8779,-.9502,-.4699;-2.8626,1.011,1.0664;-3.3381,1.9068,1.4927;-3.5178,.5839,.2913;-2.7071,-.0227,2.1661;1.5792,3.3441,.0003;-2.3225,-1.9168,-1.6959;-3.9062,-.3474,2.6452;-1.9637,.431,3.1714;-2.1277,-1.1395,1.7099;.5074,3.8614,.6037;2.2217,2.5922,.8912;2.3861,4.3459,-.3515;-3.3849,-1.6418,-.9323;-1.861,-3.1182,-1.3416;-2.7374,-1.9862,-2.9558;-2.1584,3.2036,-1.623;2.718,-1.3565,-.6361;-2.5273,3.1728,-2.7667;-2.211,4.1352,-.8632;1.882,-1.7454,1.3933;1.223,-.4617,1.8758;3.0527,-2.1374,2.2864;.8841,-2.8889,1.259;.4276,-.1129,1.2062;.771,-.6502,2.8639;1.9512,.3526,1.9809;2.6641,-2.3378,3.2997;3.556,-3.0468,1.9286;3.7952,-1.3307,2.3618;.0603,-2.6512,.5741;1.3668,-3.8117,.9076;.4444,-3.087,2.2511; 0.1511676 0.1279144 0.1013644 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 475 475 475 475 475 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -2177.88040632499 -2177.88040632 1 0.7524 1.981582555573e+03 -1.178275602172e+04 4.267744455611e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572397264 LenY= 1572169258 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7524 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 12762 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.66D-14 1.00D-09 XBig12= 1.51D+02 4.37D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.66D-14 1.00D-09 XBig12= 1.34D+01 4.78D-01. 126 vectors produced by pass 2 Test12= 7.66D-14 1.00D-09 XBig12= 2.92D-01 7.34D-02. 126 vectors produced by pass 3 Test12= 7.66D-14 1.00D-09 XBig12= 4.47D-03 7.48D-03. 126 vectors produced by pass 4 Test12= 7.66D-14 1.00D-09 XBig12= 5.06D-05 6.08D-04. 126 vectors produced by pass 5 Test12= 7.66D-14 1.00D-09 XBig12= 4.81D-07 5.80D-05. 119 vectors produced by pass 6 Test12= 7.66D-14 1.00D-09 XBig12= 3.91D-09 5.36D-06. 59 vectors produced by pass 7 Test12= 7.66D-14 1.00D-09 XBig12= 3.36D-11 3.70D-07. 6 vectors produced by pass 8 Test12= 7.66D-14 1.00D-09 XBig12= 2.89D-13 2.92D-08. 3 vectors produced by pass 9 Test12= 7.66D-14 1.00D-09 XBig12= 3.07D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.92D-15 Solved reduced A of dimension 943 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.21 Bohr**3. 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106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2937 23.7678 26.3662 36.7709 37.0907 42.0483 46.9789 54.3473 55.1409 68.5335 69.5952 71.7283 79.4465 86.6884 89.9760 120.8724 133.7298 142.9132 167.5930 186.2648 199.7862 223.3998 247.6268 256.7142 259.7252 263.9405 269.7422 281.3434 307.1645 321.1859 325.5289 360.3176 367.5260 375.9248 378.3303 399.4457 406.2952 410.3170 437.1762 451.7444 501.2623 510.2698 544.2265 545.9343 546.8417 547.9426 559.3209 567.1369 575.6988 652.1233 662.9911 675.0757 703.3073 733.5870 826.8444 828.3595 865.8639 870.6936 876.0348 897.7592 905.1312 944.3197 947.8289 969.8956 982.3510 986.8312 989.4631 1043.9179 1046.8183 1098.3638 1154.3625 1162.0899 1164.0265 1207.5243 1219.4505 1229.6189 1236.0221 1247.6416 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -2177.8804063 0.7524 0. 0.750003 1.343E-9 5.435E-6 0.2923557 0.3221619 -2177.5582444 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AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;31,32,33,30,27/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(1,2,3)/CRV:20.4;/rA:42nP4OOOCHHCHHCHHCCCFFFFFFFFFBIHHCCCCHHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s26;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;/rC:-.283,-.3659,2.056;1.2795,-.4381,2.4463;-.8576,-1.7035,2.7887;-.3638,-.9911,.557;-1.9978,-1.723,3.604;-1.8507,-2.4945,4.3715;-2.1765,-.7481,4.0879;2.0217,-1.6327,2.3418;2.0864,-2.1423,3.3139;1.5822,-2.3262,1.6105;.2716,-.3658,-.5307;-.4201,.3087,-1.0569;1.1669,.1968,-.2236;.7121,-1.4526,-1.4934;-3.2371,-2.074,2.798;3.4177,-1.2828,1.8683;1.3392,-.9017,-2.5306;-.3194,-2.1553,-1.9533;1.5553,-2.312,-.909;-3.4141,-1.2179,1.7899;-3.1729,-3.2993,2.2819;-4.3088,-2.0162,3.5897;3.3878,-.6239,.7054;4.1148,-2.4066,1.6866;4.0694,-.5268,2.7446;-.9864,1.2938,2.3328;.4433,-5.1973,3.5035;-.4251,1.9915,3.1349;-1.9991,1.5408,1.7316;.4574,-5.5449,1.3018;-.5011,-4.5464,.6697;-.0077,-6.9786,1.0772;1.8904,-5.349,.8229;-.2338,-3.5046,.8837;-.4758,-4.6813,-.4245;-1.5322,-4.7029,1.0113;-.0077,-7.1773,-.0083;.6609,-7.7073,1.5568;-1.0288,-7.1385,1.4509;2.2684,-4.339,1.0263;2.5771,-6.0718,1.2856;1.9173,-5.4997,-.2696; Gaussian 16 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C10H17BF9IO3P)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 507.7800597999998 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;31,32,33,30,27/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(1,2,3)/CRV:20.4;/rA:42nP4OOOCHHCHHCHHCCCFFFFFFFFFBIHHCCCCHHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s26;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;/rC:-.283,-.3659,2.056;1.2795,-.4381,2.4463;-.8576,-1.7035,2.7887;-.3638,-.9911,.557;-1.9978,-1.723,3.604;-1.8507,-2.4945,4.3715;-2.1765,-.7481,4.0879;2.0217,-1.6326,2.3418;2.0864,-2.1423,3.3139;1.5822,-2.3262,1.6105;.2716,-.3658,-.5307;-.4202,.3087,-1.0569;1.1669,.1968,-.2236;.7121,-1.4526,-1.4934;-3.2371,-2.074,2.798;3.4177,-1.2828,1.8683;1.3392,-.9017,-2.5306;-.3194,-2.1553,-1.9533;1.5553,-2.312,-.909;-3.4141,-1.2179,1.7899;-3.1729,-3.2993,2.2819;-4.3088,-2.0162,3.5897;3.3878,-.6239,.7054;4.1148,-2.4066,1.6866;4.0694,-.5268,2.7446;-.9864,1.2938,2.3328;.4433,-5.1973,3.5035;-.4251,1.9915,3.1349;-1.9991,1.5408,1.7316;.4574,-5.5449,1.3018;-.5011,-4.5464,.6697;-.0077,-6.9786,1.0772;1.8904,-5.349,.8229;-.2338,-3.5046,.8837;-.4758,-4.6813,-.4245;-1.5322,-4.7029,1.0113;-.0077,-7.1773,-.0083;.6609,-7.7073,1.5568;-1.0288,-7.1385,1.4509;2.2684,-4.339,1.0263;2.5771,-6.0718,1.2856;1.9173,-5.4997,-.2696; chk=3fos_tBuI_add1.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 31 16 16 16 12 1 1 12 1 1 12 1 1 12 12 12 19 19 19 19 19 19 19 19 19 11 127 1 1 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 11.0093053 126.9004000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 1 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 3 5 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 2.7500000 5830.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3fos_tBuI_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1190 A 1043 A 1043 1640 1190 114 113 3355.5896965596 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0410923470 0.000000 1.612185 0.000000 1.629825 2.507163 0.000000 1.626143 2.564333 2.394118 0.000000 2.679368 3.705756 1.401912 3.534157 0.000000 3.514329 4.211156 2.029109 4.361378 1.098101 0.000000 2.803630 3.838677 2.083380 3.976491 1.102976 1.799029 0.000000 2.645420 1.410202 2.914628 3.047644 4.214027 4.456227 4.632094 0.000000 3.217430 2.075537 3.022440 3.863821 4.115884 4.091836 4.551348 1.099429 0.000000 2.742285 2.086817 2.779943 2.584457 4.141762 4.408606 4.770261 1.099521 1.785878 0.000000 2.645396 3.143742 3.752655 1.406298 4.907952 5.750354 5.241251 3.594293 4.607547 3.185180 0.000000 3.188044 3.964677 4.362184 2.072953 5.323642 6.274690 5.538124 4.613331 5.602974 4.250534 1.100180 0.000000 2.759591 2.746618 4.096790 2.088923 5.324687 6.120803 5.537220 3.264809 4.339384 3.146730 1.101101 1.796036 0.000000 3.843075 4.107576 4.567589 2.361077 5.779323 6.484618 6.323893 4.056666 5.047187 3.339849 1.517281 2.138882 2.130716 0.000000 3.492160 4.816656 2.408213 3.801416 1.519449 2.138865 2.132358 5.296993 5.348838 4.969820 5.129240 5.336000 5.803661 5.865015 0.000000 3.817203 2.370474 4.393383 4.013018 5.703864 5.957338 6.042132 1.515019 2.144922 2.126973 4.061222 5.081183 3.410434 4.318560 6.765821 0.000000 4.894434 4.998787 5.810667 3.527278 7.031689 7.768658 7.495952 4.974044 6.021266 4.386077 2.329563 2.594652 2.560993 1.331440 7.121205 4.880147 0.000000 4.390602 4.986106 4.793711 2.767458 5.821309 6.516320 6.474976 4.919533 5.790556 4.043000 2.361266 2.623955 3.276200 1.330111 5.576222 5.415819 2.157785 0.000000 3.994783 3.853014 4.457067 2.752693 5.774052 6.286359 6.429790 3.353695 4.259561 2.519770 2.361986 3.285213 2.629631 1.338317 6.063516 3.498738 2.159970 2.151625 0.000000 3.255839 4.803041 2.787309 3.297829 2.356283 3.276963 2.652061 5.479477 5.782033 5.120847 4.437953 4.404368 5.200147 5.278299 1.334370 6.832515 6.431242 4.946429 5.759899 0.000000 4.124038 5.295076 2.857285 4.024198 2.369321 2.600458 3.280782 5.455757 5.483018 4.899825 5.327332 5.634077 6.110197 5.723280 1.331125 6.904537 7.019123 5.233309 5.789007 2.152330 0.000000 4.613341 5.918400 3.556722 5.080448 2.329546 2.623402 2.530441 6.463719 6.402346 6.222266 6.378168 6.489786 7.030096 7.166902 1.333642 7.949794 8.402403 6.830729 7.396881 2.162627 2.155706 0.000000 3.919854 2.740396 4.850626 3.772431 6.214078 6.661905 6.512918 2.358298 3.286821 2.641416 3.362266 4.298324 2.543356 3.560988 7.097238 1.336936 3.839986 4.812124 2.968818 6.913340 7.258456 8.336347 0.000000 4.862284 3.534217 5.141348 4.830945 6.442666 6.542436 6.935223 2.325790 2.613878 2.535053 4.883795 5.955303 4.372257 4.754077 7.442874 1.334863 5.268233 5.742313 3.646574 7.622859 7.366254 8.644715 2.160867 0.000000 4.409533 2.807204 5.065796 4.965394 6.243505 6.447243 6.392594 2.361861 2.620398 3.272681 5.017642 5.941864 4.214058 5.485413 7.468772 1.328294 5.951711 6.632045 4.780911 7.575784 7.768689 8.551464 2.152339 2.157564 0.000000 1.823684 2.854263 3.034498 2.960024 3.426368 4.387972 2.943805 4.196769 4.712821 4.497036 3.540657 3.575075 3.517896 5.006762 4.077279 5.123527 5.820793 5.541828 5.474669 3.535121 5.087239 4.855304 5.045751 6.335039 5.389395 0.000000 5.095605 4.946380 3.795969 5.198579 4.247283 3.649744 5.196136 4.067843 3.474014 3.622624 6.296553 7.201242 6.596260 6.250046 4.878254 5.181081 7.460920 6.293709 5.388076 5.800920 4.262734 5.719148 6.116750 4.956699 5.961421 6.748923 0.000000 2.596385 3.046777 3.736273 3.942685 4.060887 4.866764 3.388327 4.444109 4.840161 4.999475 4.413406 4.516922 4.127330 5.880136 4.954689 5.205017 6.601590 6.564776 6.228607 4.587271 6.022484 5.599211 5.223111 6.484693 5.166712 1.202118 7.250354 0.000000 2.585594 3.895631 3.598030 3.234805 3.762763 4.824373 3.289798 5.158455 5.723545 5.271924 3.729438 3.433166 3.956344 5.168314 3.966971 6.110018 5.939372 5.482772 5.869482 3.100994 5.010730 4.630281 5.895506 7.277579 6.490580 1.203304 7.382793 2.156286 0.000000 5.285808 5.297684 4.323941 4.686879 5.092697 4.904643 6.140825 4.339897 4.275537 3.423573 5.496889 6.371691 5.983123 4.962334 5.285380 5.220111 6.084823 4.763200 4.067525 5.826642 4.379753 6.356337 5.758374 4.834651 6.349054 7.065096 2.229005 7.806167 7.511741 0.000000 4.409816 4.817188 3.563608 3.559797 4.338465 4.442426 5.377617 4.201287 4.412118 3.186663 4.417645 5.153629 5.106721 3.965133 4.257724 5.238748 5.187793 3.553896 3.422536 4.562821 3.360474 5.424656 5.523632 5.188424 6.430619 6.091764 3.057077 6.987627 6.358117 1.521611 0.000000 6.690418 6.805074 5.610482 6.020611 6.161673 5.861363 7.251681 5.856334 5.725176 4.945401 6.811182 7.604539 7.386342 6.136957 6.119202 6.693311 7.194438 5.704797 5.307062 6.730268 5.000628 7.031134 7.214491 6.186231 7.812107 8.424144 3.043519 9.212470 8.773432 1.523838 2.514932 0.000000 5.574559 5.208184 4.970433 4.913622 6.000074 5.893780 6.954749 4.016902 4.065280 3.138911 5.411529 6.393865 5.689828 4.683483 6.396714 4.467533 5.597190 4.773836 3.512091 6.792541 5.653914 7.562596 4.957999 3.788342 5.629811 7.394743 3.050054 8.036729 7.963826 1.523581 2.527243 2.514597 0.000000 3.350862 3.759667 2.694783 2.538021 3.699466 3.974828 4.651830 3.273763 3.625556 2.283559 3.479654 4.282758 4.109575 3.279622 3.838102 4.386188 4.572471 3.142665 2.799479 4.020510 3.261182 5.113054 4.630938 4.556365 5.554102 5.068613 3.191629 5.942307 5.412119 2.194409 1.096666 3.486693 2.813824 0.000000 4.981300 5.415500 4.397481 3.820211 5.224722 5.447429 6.222966 4.815050 5.194917 3.731420 4.381068 5.030256 5.151229 3.602495 4.980743 5.653824 4.692105 2.956712 3.158110 5.052988 4.063123 6.157019 5.715426 5.541202 6.925520 6.600440 4.066934 7.562949 6.759000 2.144010 1.102793 2.784188 2.756926 1.776176 0.000000 4.632704 5.306017 3.551134 3.917841 3.977297 4.033522 5.051875 4.881321 4.995289 3.963265 4.943901 5.534492 5.728687 4.677055 3.606940 6.077233 5.936345 4.092662 4.351666 4.036450 2.505228 4.644977 6.398277 6.133357 7.198830 6.164803 3.218334 7.109851 6.302432 2.179891 1.097448 2.739900 3.488171 1.771499 1.782752 0.000000 7.122638 7.286840 6.205400 6.222157 6.837991 6.671365 7.925702 6.354866 6.385389 5.355502 6.837167 7.570282 7.470134 5.957756 6.659360 7.071001 6.896349 5.394411 5.188907 7.095804 5.504660 7.621086 7.415159 6.528954 8.272282 8.842907 4.056620 9.701494 9.110254 2.144089 2.761214 1.103562 2.763409 3.786176 2.573307 3.079926 0.000000 7.418693 7.349494 6.314174 6.867150 6.860892 6.434586 7.930207 6.274498 6.007392 5.459683 7.642445 8.500394 8.117938 6.958980 6.961976 6.997881 7.967710 6.641250 5.999112 7.666316 5.886775 7.824284 7.637707 6.327992 8.036709 9.183434 3.183874 9.886140 9.624618 2.186857 3.482607 1.099163 2.758994 4.349287 3.791363 3.759501 1.782614 0.000000 6.840430 7.156469 5.599859 6.247610 5.907878 5.547297 7.007789 6.357214 6.175577 5.477361 7.175481 7.881669 7.837879 6.635423 5.686884 7.364405 7.769080 6.076487 5.961704 6.392051 4.475170 6.447572 7.905801 6.993098 8.448737 8.478419 3.185686 9.303606 8.737894 2.184166 2.758214 1.099003 3.481197 3.762868 3.140194 2.525638 1.781359 1.786040 0.000000 4.832811 4.267484 4.452390 4.284598 5.629311 5.617811 6.482728 3.019272 3.176797 2.205421 4.711460 5.759284 4.832102 4.135481 6.211279 3.371956 5.032957 4.510312 2.891827 6.528041 5.680244 7.431434 3.893302 2.753094 4.552981 6.635467 3.194395 7.195580 7.299379 2.193140 2.800075 3.485760 1.097377 2.641502 3.122915 3.818041 3.782417 3.769711 4.346157 0.000000 6.428912 5.896514 5.756531 5.915518 6.724316 6.474923 7.667525 4.596713 4.449236 3.889075 6.416552 7.428396 6.600090 5.704163 7.216228 4.896939 6.544175 5.849639 4.471696 7.727111 6.460720 8.316942 5.538296 3.994860 5.924761 8.249020 3.199492 8.800487 8.893300 2.184222 3.490163 2.747145 1.099116 3.827888 3.765340 4.339958 3.094754 2.533788 3.763983 1.779021 0.000000 6.050255 5.779455 5.609239 5.119999 6.678031 6.690900 7.637047 4.667365 4.913448 3.703829 5.397537 6.310389 5.745891 4.396477 6.907448 4.960192 5.156426 4.361460 3.271260 7.141324 6.104189 8.111252 5.185157 4.268853 6.200561 7.832951 4.061998 8.555375 8.301246 2.145316 2.763961 2.776055 1.103104 3.152378 2.533857 3.764902 2.566728 3.128511 3.784836 1.774723 1.783576 0.000000 C10H17BF9IO3P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 507.7800597999998 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;31,32,33,30,27/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);(1,2,3)/CRV:20.4;/rA:42nP4OOOCHHCHHCHHCCCFFFFFFFFFBIHHCCCCHHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s26;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;/rC:-1.3419,1.7031,-.9846;-1.7609,.3834,-1.8103;.2782,1.5378,-.9186;-1.5788,1.3074,.5748;1.1846,2.5582,-1.2388;2.0858,2.0901,-1.6567;.7643,3.2702,-1.9688;-1.2269,-.8869,-1.5107;-.3868,-1.1282,-2.1777;-.8779,-.9502,-.4699;-2.8626,1.011,1.0664;-3.3381,1.9068,1.4927;-3.5178,.5839,.2913;-2.7071,-.0227,2.1661;1.5792,3.3441,.0003;-2.3225,-1.9168,-1.6959;-3.9062,-.3474,2.6452;-1.9637,.431,3.1714;-2.1277,-1.1395,1.7099;.5074,3.8614,.6037;2.2217,2.5922,.8912;2.3861,4.3459,-.3515;-3.3849,-1.6418,-.9323;-1.861,-3.1182,-1.3416;-2.7374,-1.9862,-2.9558;-2.1584,3.2036,-1.623;2.718,-1.3565,-.6361;-2.5273,3.1728,-2.7667;-2.211,4.1352,-.8632;1.882,-1.7454,1.3933;1.223,-.4617,1.8758;3.0527,-2.1374,2.2864;.8841,-2.8889,1.259;.4276,-.1129,1.2062;.771,-.6502,2.8639;1.9512,.3526,1.9809;2.6641,-2.3378,3.2997;3.556,-3.0468,1.9286;3.7952,-1.3307,2.3618;.0603,-2.6512,.5741;1.3668,-3.8117,.9076;.4444,-3.087,2.2511; 0.1511676 0.1279144 0.1013644 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1167 1167 1167 1167 1167 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -2179.01551304776 -2179.21791610585 -0.202403058092 -2179.84044038429 -0.622524278437 -2179.84200202903 -0.001561644744 -2179.84208059993 -0.000078570903 -2179.84211761901 -0.000037019081 -2179.84211841125 -0.000000792237 -2179.84211863346 -0.000000222210 -2179.84211868728 -0.000000053822 -2179.84211870386 -0.000000016576 -2179.84211870692 -0.000000003065 -2179.84211870734 -0.000000000416 -2179.84211870729 0.000000000051 -2179.84211871 13 0.7527 1.988726718380e+03 -1.179355405917e+04 4.269436617873e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570006518 LenY= 1568589228 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7527 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 P O O O C H H C H H C H H C C C F F F F F F F F F B I H H C C C C H H H H H H H H H 31 17 17 17 13 1 1 13 1 1 13 1 1 13 13 13 19 19 19 19 19 19 19 19 19 11 127 1 1 13 13 13 13 1 1 1 1 1 1 1 1 1 -0.06721 0.02420 0.03285 0.00700 0.01140 -0.00024 -0.00050 0.00106 0.00072 0.00005 0.00778 0.00010 0.00003 0.00023 -0.00064 -0.00016 -0.00008 0.00059 0.00032 0.00297 0.00109 -0.00011 -0.00003 -0.00006 0.00000 0.01713 0.00000 -0.00937 -0.00935 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -121.71824 -14.67190 -19.91163 -4.24163 12.81523 -1.06867 -2.24823 1.19270 3.19649 0.20122 8.74773 0.45111 0.14428 0.25596 -0.72424 -0.18435 -0.33463 2.47052 1.33925 12.49618 4.60266 -0.44667 -0.13248 -0.25819 0.00675 24.57285 0.00125 -41.88212 -41.78068 -0.00437 -0.02261 0.00419 0.00047 0.00413 0.00797 0.02305 0.00148 0.00759 -0.00137 -0.00010 -0.00006 -0.00454 -43.43210 -5.23530 -7.10497 -1.51352 4.57279 -0.38133 -0.80222 0.42558 1.14059 0.07180 3.12141 0.16097 0.05148 0.09133 -0.25843 -0.06578 -0.11940 0.88154 0.47788 4.45895 1.64234 -0.15938 -0.04727 -0.09213 0.00241 8.76820 0.00045 -14.94458 -14.90838 -0.00156 -0.00807 0.00150 0.00017 0.00147 0.00285 0.00822 0.00053 0.00271 -0.00049 -0.00004 -0.00002 -0.00162 -40.60084 -4.89402 -6.64181 -1.41486 4.27470 -0.35647 -0.74993 0.39784 1.06623 0.06712 2.91793 0.15047 0.04813 0.08538 -0.24158 -0.06149 -0.11162 0.82408 0.44673 4.16828 1.53528 -0.14899 -0.04419 -0.08612 0.00225 8.19662 0.00042 -13.97037 -13.93653 -0.00146 -0.00754 0.00140 0.00016 0.00138 0.00266 0.00769 0.00049 0.00253 -0.00046 -0.00003 -0.00002 -0.00152 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 0.287488 0.034825 0.068277 -0.004064 0.007003 0.004883 0.013772 -0.002845 -0.000992 -0.001603 -0.003983 -0.002555 -0.001801 -0.001551 0.003181 -0.001630 -0.000420 -0.002678 -0.001770 0.003181 0.001497 0.001710 -0.000927 -0.000436 -0.001127 0.230235 0.000377 0.002122 -0.004363 0.000009 -0.000042 0.000045 -0.000232 -0.000219 -0.000255 0.000245 -0.000028 0.000037 0.000149 -0.000444 -0.000151 -0.000260 -0.146806 -0.041209 0.010144 -0.034946 -0.005118 -0.002304 -0.006067 0.007296 0.002640 0.003296 -0.001569 -0.002976 0.001879 0.000106 -0.001741 0.003096 -0.000098 -0.001798 0.002292 -0.006520 -0.003012 -0.001029 0.002412 0.000796 0.001922 -0.104160 0.000348 -0.028631 0.015347 0.000258 -0.000061 0.000044 0.000487 0.000132 -0.000101 -0.000443 0.000025 0.000082 -0.000071 0.000896 0.000395 0.000352 -0.140682 0.006385 -0.078421 0.039010 -0.001885 -0.002579 -0.007705 -0.004450 -0.001648 -0.001693 0.005552 0.005531 -0.000078 0.001445 -0.001440 -0.001466 0.000518 0.004477 -0.000522 0.003339 0.001515 -0.000681 -0.001485 -0.000359 -0.000795 -0.126074 -0.000726 0.026509 -0.010984 -0.000266 0.000102 -0.000089 -0.000255 0.000087 0.000355 0.000198 0.000003 -0.000119 -0.000078 -0.000453 -0.000244 -0.000092 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 0.193919 -0.018899 -0.126691 -0.030380 -0.005813 -0.001500 0.000187 -0.003491 -0.001668 -0.001731 0.000690 0.000204 0.004541 0.000706 0.001147 0.000248 0.000332 0.000233 0.000964 0.003397 0.000638 0.001130 0.001298 -0.000429 0.000589 0.165232 -0.001157 0.008905 0.005656 -0.000648 -0.000738 -0.000357 -0.000461 -0.001432 -0.000466 -0.000644 -0.000259 -0.000298 -0.000324 -0.000552 -0.000350 -0.000298 -0.157965 -0.073953 0.053368 0.060672 0.008445 -0.001150 -0.001080 0.000528 -0.000566 0.000510 -0.001298 -0.003632 -0.002899 -0.000899 0.002859 -0.000067 -0.000491 -0.000748 -0.000384 0.011219 0.004543 0.001049 -0.000246 -0.000135 0.000198 -0.149650 0.000287 0.009859 -0.013692 0.000428 0.000812 0.000268 0.000208 0.001190 0.000601 0.001005 0.000244 0.000174 0.000314 0.000193 0.000121 0.000182 -0.048301 0.013993 -0.045878 -0.043055 -0.008578 -0.000570 -0.003464 -0.000279 0.000898 -0.001617 -0.006190 -0.001922 -0.005692 -0.002672 0.000564 0.000338 -0.000830 -0.002892 -0.002648 0.003388 0.000952 0.000476 -0.000316 -0.000073 0.001140 -0.066181 -0.000314 -0.009463 0.025045 -0.000504 -0.000905 -0.000276 -0.000466 -0.001832 -0.000778 -0.000663 -0.000280 -0.000195 -0.000228 -0.000587 -0.000265 -0.000477 -0.4158 0.8628 -0.2876 0.1503 0.3771 0.9139 0.897 0.3368 -0.2864 -0.2242 -0.1866 0.4107 -48.46 -40.337 88.797 -17.292 -14.393 31.685 -16.164 -13.455 29.619 1 P 31 0.6467 0.1239 0.7526 0.0459 0.9786 -0.2005 0.7614 -0.1643 -0.6272 -0.0549 -0.045 0.0998 3.97 3.254 -7.223 1.416 1.161 -2.577 1.324 1.085 -2.409 2 O 17 0.0218 0.4123 0.9108 0.6557 0.6818 -0.3244 0.7547 -0.6043 0.2555 -0.0979 -0.0899 0.1878 7.085 6.503 -13.587 2.528 2.32 -4.848 2.363 2.169 -4.532 3 O 17 0.2052 0.9334 0.2944 0.8173 0.002 -0.5762 0.5384 -0.3589 0.7625 -0.0552 -0.0469 0.1021 3.995 3.394 -7.389 1.425 1.211 -2.637 1.332 1.132 -2.465 4 O 17 -0.0684 0.742 0.6669 0.672 0.5283 -0.5189 0.7374 -0.4127 0.5347 -0.0123 -0.0041 0.0164 -1.65 -0.549 2.198 -0.589 -0.196 0.784 -0.55 -0.183 0.733 5 C 13 0.218 0.6529 0.7254 0.0481 0.7352 -0.6762 0.9748 -0.1823 -0.1288 -0.0034 -0.0019 0.0053 -1.834 -1.002 2.836 -0.654 -0.358 1.012 -0.612 -0.334 0.946 6 H 1 0.0303 0.6174 0.786 -0.0474 0.7864 -0.6159 0.9984 0.0186 -0.0531 -0.0105 -0.0034 0.0138 -5.585 -1.796 7.381 -1.993 -0.641 2.634 -1.863 -0.599 2.462 7 H 1 -0.4689 -0.1162 0.8756 0.8315 0.2762 0.482 -0.2978 0.954 -0.0329 -0.0047 -0.0037 0.0084 -0.63 -0.496 1.127 -0.225 -0.177 0.402 -0.21 -0.166 0.376 8 C 13 0.5348 0.0289 0.8445 0.7631 0.4128 -0.4974 -0.363 0.9104 0.1987 -0.002 -0.0015 0.0035 -1.054 -0.814 1.868 -0.376 -0.29 0.667 -0.352 -0.272 0.623 9 H 1 0.0893 0.3083 0.9471 0.9525 0.2517 -0.1718 -0.2913 0.9174 -0.2712 -0.0022 -0.0022 0.0043 -1.158 -1.149 2.307 -0.413 -0.41 0.823 -0.386 -0.383 0.77 10 H 1 0.0516 0.8618 0.5046 0.9926 -0.0999 0.0691 -0.11 -0.4973 0.8606 -0.0052 -0.0041 0.0093 -0.691 -0.556 1.247 -0.247 -0.198 0.445 -0.231 -0.185 0.416 11 C 13 0.7914 0.4723 0.3881 -0.5049 0.8629 -0.0204 -0.3445 -0.1798 0.9214 -0.0042 -0.0031 0.0073 -2.248 -1.628 3.876 -0.802 -0.581 1.383 -0.75 -0.543 1.293 12 H 1 -0.5148 0.7076 0.4839 0.7383 0.079 0.6698 0.4358 0.7021 -0.5631 -0.0053 -0.0039 0.0093 -2.837 -2.105 4.942 -1.012 -0.751 1.763 -0.946 -0.702 1.648 13 H 1 -0.0197 0.7908 0.6118 0.9775 -0.1132 0.1778 -0.2098 -0.6016 0.7708 -0.002 -0.0018 0.0038 -0.266 -0.241 0.507 -0.095 -0.086 0.181 -0.089 -0.08 0.169 14 C 13 -0.4281 -0.0176 0.9035 -0.1808 0.9813 -0.0666 0.8854 0.1918 0.4233 -0.0028 -0.002 0.0048 -0.377 -0.267 0.644 -0.134 -0.095 0.23 -0.126 -0.089 0.215 15 C 13 0.9118 -0.0759 0.4035 -0.4075 -0.0456 0.9121 0.0508 0.9961 0.0724 -0.0017 -0.0015 0.0031 -0.225 -0.195 0.42 -0.08 -0.07 0.15 -0.075 -0.065 0.14 16 C 13 0.139 0.7857 0.6028 0.9351 -0.3045 0.1812 -0.3259 -0.5385 0.777 -7.0E-4 -6.0E-4 0.0013 -0.34 -0.313 0.652 -0.121 -0.112 0.233 -0.113 -0.104 0.218 17 F 19 0.2721 0.887 0.3731 0.9578 -0.2871 -0.0159 -0.0931 -0.3617 0.9276 -0.0029 -0.0027 0.0057 -1.478 -1.374 2.852 -0.527 -0.49 1.018 -0.493 -0.458 0.951 18 F 19 -0.52 0.5126 0.6833 0.8364 0.1435 0.5289 0.1731 0.8466 -0.5033 -0.0022 -0.0018 0.0041 -1.113 -0.928 2.041 -0.397 -0.331 0.728 -0.371 -0.309 0.681 19 F 19 0.7167 -0.0549 -0.6952 -0.1098 0.9756 -0.1902 0.6886 0.2127 0.6932 -0.008 -0.0076 0.0155 -3.998 -3.798 7.796 -1.427 -1.355 2.782 -1.334 -1.267 2.601 20 F 19 0.3673 0.7845 -0.4997 0.6134 -0.6082 -0.5038 0.6991 0.1214 0.7046 -0.0033 -0.0029 0.0062 -1.667 -1.44 3.107 -0.595 -0.514 1.109 -0.556 -0.48 1.036 21 F 19 -0.2613 0.9392 -0.2226 -0.3891 0.1085 0.9148 0.8834 0.3257 0.3371 -0.0015 -0.0011 0.0025 -0.731 -0.538 1.269 -0.261 -0.192 0.453 -0.244 -0.179 0.423 22 F 19 0.5014 -0.0946 0.86 0.8015 -0.3235 -0.5029 0.3258 0.9415 -0.0864 -0.0016 -0.0013 0.0029 -0.8 -0.651 1.452 -0.286 -0.232 0.518 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1.94414 1.95012 1.95808 1.96605 1.97178 1.97852 1.99049 1.99822 2.01267 2.01316 2.01587 2.02949 2.03739 2.03845 2.04520 2.06243 2.07325 2.07593 2.08638 2.08880 2.10046 2.10686 2.12611 2.12749 2.13729 2.14721 2.15589 2.15967 2.17476 2.17929 2.18634 2.18787 2.18976 2.19248 2.20295 2.22402 2.23061 2.24022 2.24538 2.25203 2.25908 2.28330 2.28767 2.29105 2.31723 2.32667 2.33174 2.34465 2.35571 2.36695 2.37509 2.37955 2.38901 2.40144 2.40219 2.41306 2.41546 2.41795 2.42612 2.43738 2.44009 2.44233 2.45022 2.45689 2.46569 2.47491 2.47835 2.48194 2.50118 2.52521 2.52967 2.54745 2.55342 2.56388 2.56838 2.57707 2.58315 2.58587 2.58687 2.59589 2.60312 2.60652 2.61066 2.62748 2.63538 2.63806 2.65345 2.65824 2.68303 2.68893 2.69675 2.70168 2.71153 2.71888 2.72953 2.73455 2.73982 2.74714 2.75854 2.76642 2.77194 2.78013 2.79030 2.80095 2.80774 2.81616 2.81985 2.83994 2.84971 2.85700 2.86782 2.87463 2.88388 2.89410 2.90787 2.91570 2.92320 2.93373 2.93871 2.95063 2.95555 2.96640 2.96818 2.97574 2.97803 2.99297 2.99691 3.00796 3.01318 3.02486 3.03491 3.04189 3.04856 3.05315 3.06474 3.07287 3.08139 3.08418 3.08868 3.09274 3.09780 3.10093 3.10990 3.11108 3.11410 3.11658 3.12201 3.13207 3.13627 3.14066 3.14480 3.15650 3.15730 3.16065 3.16591 3.17528 3.17942 3.18501 3.19071 3.19398 3.20074 3.20304 3.21322 3.22222 3.22785 3.23170 3.23872 3.24661 3.25062 3.25266 3.26115 3.26645 3.27117 3.28112 3.28577 3.28912 3.29228 3.29370 3.30158 3.31393 3.32440 3.32891 3.33011 3.34330 3.35028 3.35591 3.36144 3.36732 3.37459 3.38012 3.39155 3.39506 3.40390 3.41880 3.42903 3.43890 3.44053 3.44332 3.45418 3.46110 3.47586 3.49243 3.49862 3.50237 3.51121 3.51885 3.52144 3.52769 3.53737 3.54384 3.54890 3.56139 3.56979 3.58049 3.58609 3.58837 3.59325 3.60427 3.61516 3.61844 3.62745 3.63191 3.64036 3.64651 3.64766 3.65794 3.66104 3.66650 3.67002 3.68108 3.68606 3.69138 3.70615 3.71416 3.72768 3.74122 3.74896 3.75354 3.75986 3.76915 3.77158 3.77373 3.79471 3.80142 3.80700 3.81750 3.82211 3.83755 3.83815 3.84266 3.84953 3.85416 3.85986 3.87368 3.88015 3.88375 3.88746 3.89731 3.90345 3.91887 3.93000 3.93754 3.94274 3.94757 3.95197 3.95569 3.97092 3.97827 3.98444 3.99008 3.99772 4.00775 4.01071 4.01207 4.01560 4.01976 4.02453 4.03153 4.03436 4.03973 4.04289 4.04686 4.05671 4.05895 4.06644 4.07310 4.08165 4.09196 4.09771 4.11099 4.11473 4.11938 4.12582 4.14307 4.14435 4.14671 4.15022 4.15815 4.16646 4.17214 4.18922 4.19717 4.19906 4.21936 4.22440 4.23309 4.23635 4.25180 4.25428 4.26411 4.27316 4.28398 4.28683 4.29124 4.29518 4.30132 4.30889 4.31927 4.32908 4.33726 4.33896 4.35104 4.35971 4.36776 4.37818 4.39537 4.39967 4.42188 4.42661 4.43563 4.44224 4.45166 4.45733 4.45913 4.46648 4.47300 4.50739 4.51811 4.53032 4.56081 4.57910 4.60641 4.64913 4.65670 4.66742 4.68091 4.68474 4.70532 4.71289 4.72725 4.73625 4.74219 4.75154 4.76140 4.77041 4.77682 4.78093 4.80102 4.80297 4.80687 4.82383 4.83128 4.84199 4.85665 4.86177 4.86588 4.87051 4.88506 4.89467 4.91204 4.92566 4.93614 4.95487 4.97984 4.99057 5.00716 5.02098 5.09014 5.10365 5.10923 5.13394 5.15349 5.15538 5.16058 5.17258 5.19001 5.20345 5.22454 5.23183 5.24579 5.26654 5.27372 5.27859 5.28765 5.30601 5.31244 5.32725 5.33349 5.36353 5.36763 5.37039 5.39139 5.40112 5.40842 5.41400 5.42236 5.42514 5.42587 5.43524 5.44416 5.45027 5.45267 5.46333 5.46929 5.47549 5.48651 5.49143 5.49802 5.51418 5.52689 5.53335 5.55786 5.58350 5.60263 5.61143 5.62854 5.65609 5.67070 5.68275 5.69354 5.70992 5.73776 5.74757 5.75723 5.78025 5.79052 5.85080 5.86528 5.91653 5.94686 5.95773 5.98602 6.00965 6.02835 6.11608 6.13551 6.20227 6.25644 6.30815 6.37132 6.55510 6.58793 6.62767 6.67974 6.73569 6.79887 6.84388 6.86726 6.86940 6.87473 6.88417 6.90753 6.90969 6.91150 6.91353 6.91685 6.91783 6.92065 6.92106 6.92185 6.92351 6.92395 6.92467 6.92546 6.92624 6.92839 6.92842 6.93002 6.93037 6.93124 6.93305 6.93741 6.93879 6.93964 6.94137 7.00224 7.02959 7.03682 7.04313 7.04652 7.06029 7.07237 7.07455 7.07918 7.08280 7.08916 7.11236 7.13179 7.13391 7.13690 7.14114 7.14492 7.15027 7.17854 7.20609 7.21143 7.21613 7.23702 7.26637 7.33477 7.39335 7.40881 7.45018 7.45464 7.45678 7.46019 7.46156 7.46361 7.46524 7.46572 7.48172 7.60570 7.60999 7.61474 7.70502 7.70862 7.70880 7.71072 7.71274 7.71659 8.18872 8.33975 8.36077 8.36507 8.36733 8.37290 8.38218 8.38428 8.38974 8.39406 8.40527 8.43646 8.53933 8.54185 8.54602 8.54663 8.54939 8.55082 8.61299 8.62279 8.62569 8.76996 8.77637 8.77785 8.85621 8.86111 8.86226 8.87036 8.87460 8.87747 8.96726 8.97154 8.97294 9.02145 9.02617 9.02961 9.06721 9.07117 9.08278 9.10109 9.13688 9.16359 9.18279 9.18859 9.20198 9.20927 9.21318 9.22358 15.36493 16.23996 22.69506 22.89803 22.91839 22.92980 23.42559 23.44603 23.50500 23.66251 23.68294 23.87284 34.86761 34.89442 35.15983 43.02511 44.25784 44.30932 44.38816 57.28508 57.30487 57.31469 57.33763 57.34751 57.37285 57.39698 57.44035 57.58956 119.76304 2-A. 0.8086 -0.7581 1.0056 1.4966 -178.1147 -181.1480 -171.7196 -1.2595 -4.2945 -4.2661 -1.1206 -4.1539 5.2745 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 CECILIA 2025-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-2179.8421187 S2=0.752713 S2-1=0. 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