Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 27-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 72 73 359 (5D, 7F) def2SVP 96 96 C1[X(C14H13BN5O)] C1[X(C14H13BN5O)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 264.99369999999993 0 2 AuxInfo=1/0/N:31,3,2,4,13,1,5,16,26,27,21,23,25,20,12,29,28,19,18,6,30/E:(3,4)(6,7)(9,10)(11,12)(16,17)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.4,16.1,17.1,18.2,19.2/rA:34nC3C3C3C3C3NHHHHHB4CHHC3HN2N2C3C3HC3HC3C2C2N1N1OCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s12;s12;;s19s20;s21;s18s20;s23;s20;s25;s25;s27;s26;s16;s30;s31;s31;s31;/rC:-2.3261,-.0898,1.3401;-3.6238,-.4516,1.6699;-4.2317,-1.493,.9738;-3.5134,-2.1497,-.0245;-2.22,-1.7389,-.3022;-1.6517,-.7281,.3722;-5.2532,-1.7966,1.2113;-1.7691,.7075,1.836;-4.1444,.081,2.4662;-3.9483,-2.9741,-.5899;-1.582,-2.201,-1.0581;-.2214,-.1784,-.0876;-.5855,.9383,-1.3952;-.8522,.3014,-2.251;.3784,1.4377,-1.5708;-1.6415,1.855,-1.0755;-1.5051,2.7247,-.4227;.3973,.6071,1.0099;.5553,-1.2747,-.7081;2.5184,-.1739,.1625;1.8304,-1.1991,-.6297;2.4639,-1.9433,-1.1395;1.673,.6246,1.0624;2.1912,1.2374,1.8184;3.889,-.0121,.1197;4.7148,-.8089,-.7382;4.5571,.9679,.9234;5.0856,1.766,1.5767;5.373,-1.458,-1.4371;-2.9069,1.4752,-1.3349;-3.9258,2.3185,-.8628;-3.8455,3.3284,-1.2995;-4.8836,1.875,-1.1608;-3.8952,2.4023,.2386; /usr/local/CompChem/Gaussian/g16/g16 Output=8_TS_OMe.log chk=8_TS_OMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 14 14 12 12 1 12 1 12 12 12 14 14 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 2 2 0 0 1 0 1 0 0 0 2 2 0 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 16 16 18 19 20 20 20 21 23 25 25 26 27 30 31 31 31 2 6 8 3 9 4 7 5 10 6 11 12 13 18 19 14 15 16 17 30 23 21 21 23 25 22 24 26 27 29 28 31 32 33 34 1.3869 1.3414 1.0917 1.3924 1.0903 1.3943 1.0918 1.3851 1.0901 1.3414 1.0918 1.5997 1.7577 1.4847 1.48 1.0997 1.0997 1.4344 1.0959 1.3465 1.2769 1.2797 1.4669 1.4705 1.3807 1.1023 1.1025 1.4327 1.4327 1.1589 1.159 1.4043 1.1031 1.0968 1.105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 13 13 18 12 12 12 14 14 15 13 13 17 12 12 21 21 23 19 19 20 18 18 20 20 20 26 16 30 30 30 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 18 19 20 20 20 21 21 21 23 23 23 25 25 25 30 31 31 31 31 31 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 13 18 19 18 19 19 14 15 16 15 16 16 17 30 30 23 21 23 25 25 20 22 22 20 24 24 26 27 27 31 32 33 34 33 34 34 121.1924 124.0471 114.7561 118.9932 119.5369 121.4698 119.0362 120.5113 120.4508 119.0049 121.4671 119.5278 121.2206 123.9844 114.7906 120.5497 119.563 119.5559 104.2988 109.9973 109.5824 107.4648 105.5109 118.8872 105.1433 103.0461 113.1205 110.5706 111.4129 112.9935 123.2518 117.9461 117.0988 117.0022 116.9702 116.1294 122.0527 121.7359 122.7955 120.2913 116.8778 122.804 120.3573 116.8246 121.703 121.7112 116.5843 116.5953 111.339 107.4228 111.132 109.038 108.8548 109.0001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 A57 A58 25 25 25 25 26 27 26 27 29 28 29 28 22 17 22 17 -1 -1 -2 -2 179.4302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.365 179.8674 179.7965 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 6 6 6 18 18 18 19 19 19 6 13 19 6 13 18 12 12 14 14 15 15 13 17 12 12 12 12 23 23 25 25 21 21 25 25 21 21 23 23 16 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 18 18 19 19 20 20 20 20 20 20 20 20 20 20 20 20 30 30 30 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 19 19 19 16 16 16 16 16 16 30 30 23 23 21 21 21 21 21 21 23 23 23 23 25 25 25 25 31 31 31 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 18 19 13 18 19 14 15 16 14 15 16 14 15 16 23 23 23 21 21 21 17 30 17 30 17 30 31 31 20 24 20 22 19 22 19 22 18 24 18 24 26 27 26 27 32 33 34 -0.3228 179.5605 -179.5232 0.3601 -0.0863 173.2753 179.1841 -7.4543 0.6348 -179.8424 -179.2462 0.2767 -0.5516 179.6203 179.9253 0.0972 0.15 179.346 179.9814 -0.8226 0.1742 -173.188 -179.0915 7.5464 -90.5757 24.4067 156.8686 82.8526 -162.1651 -29.7032 -74.0692 170.0592 47.7202 169.1773 53.3057 -69.0332 41.3784 -74.4932 163.1679 150.7907 -96.2534 23.3357 -152.0083 96.2281 -24.3591 76.4601 -88.2176 -165.3404 29.982 -40.1431 155.1793 172.4026 6.7756 -4.9827 176.4289 6.9926 -175.2421 10.6067 -167.2301 -172.6354 9.5278 -11.7098 166.9253 171.5212 -9.8437 2.165 -178.3012 178.7423 -1.7239 60.2495 179.5665 -61.2821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 380 A 359 A 616 380 1510.1617219317 34 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. saddle point Step number 4 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02280 0.00311 0.00366 0.00509 0.00636 0.00661 0.00943 0.01278 0.01424 0.01737 0.01764 0.01792 0.02148 0.02174 0.02300 0.02461 0.02530 0.02621 0.02741 0.03131 0.03193 0.03276 0.03374 0.03990 0.04230 0.04537 0.05923 0.06304 0.07379 0.07405 0.07868 0.08520 0.08598 0.08946 0.09160 0.09802 0.10824 0.11108 0.11441 0.11936 0.12264 0.12464 0.12562 0.12865 0.13093 0.13642 0.14035 0.14895 0.15552 0.16901 0.17630 0.18334 0.18695 0.18939 0.19681 0.19986 0.20447 0.21809 0.22724 0.23208 0.23431 0.24233 0.24937 0.27810 0.28217 0.29772 0.30296 0.33112 0.33593 0.33874 0.34146 0.34392 0.34653 0.34858 0.35348 0.35857 0.36678 0.36971 0.37076 0.37134 0.37154 0.38024 0.38258 0.40117 0.41120 0.44800 0.45770 0.48493 0.51090 0.53324 0.54167 0.56890 0.62128 0.73295 1.27516 1.27851 6.466447169e-12 0.00000000e+00 Linear search 1 2 0.00004784 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.62087 2.53478 2.06325 2.63140 2.06042 2.63471 2.06328 2.61771 2.05998 2.53485 2.06330 3.02371 3.33025 2.80129 2.79183 2.07733 2.07762 2.70255 2.07108 2.54064 2.41527 2.42115 2.76824 2.77545 2.61394 2.08284 2.08328 2.70610 2.70606 2.19039 2.19054 2.65538 2.08436 2.07248 2.08764 2.11512 2.16563 2.00235 2.07674 2.08644 2.12000 2.07765 2.10327 2.10224 2.07704 2.11997 2.08617 2.11547 2.16456 2.00306 2.10430 2.08695 2.08676 1.81907 1.92226 1.91423 1.87302 1.83591 2.07909 1.83137 1.78993 1.97010 1.93566 1.94903 1.97678 2.15015 2.06317 2.04404 2.03945 2.03876 2.02698 2.13029 2.12440 2.14412 2.09790 2.04052 2.14421 2.09919 2.03953 2.12368 2.12382 2.03566 2.03648 1.94265 1.87413 1.93914 1.90330 1.90091 1.90296 3.13076 3.12954 3.13901 3.13777 -0.00545 3.13343 -3.13192 0.00696 -0.00194 3.03006 3.12586 -0.12532 0.01093 -3.13915 -3.12789 0.00521 -0.00928 3.13466 3.14080 0.00156 0.00201 3.12852 3.14130 -0.01537 0.00369 -3.02833 -3.12414 0.12704 -1.58550 0.41875 2.73956 1.44762 -2.83133 -0.51051 -1.28614 2.97319 0.84011 2.95831 0.93445 -1.19863 0.72780 -1.29606 2.85404 2.63975 -1.67366 0.40678 -2.66205 1.67401 -0.42536 1.33846 -1.55363 -2.88625 0.50485 -0.68595 2.70515 3.00407 0.09677 -0.08690 3.07953 0.12349 -3.05783 0.18186 -2.92122 -3.01789 0.16222 -0.20196 2.91559 2.99757 -0.16806 0.03907 -3.11123 3.11928 -0.03101 1.05142 3.13337 -1.07029 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -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 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00008 0.00001 0.00009 0.00001 0.00007 -0.00001 0.00007 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -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 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00008 0.00001 0.00009 0.00001 0.00007 -0.00001 0.00007 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00002 2.62087 2.53478 2.06325 2.63140 2.06042 2.63471 2.06328 2.61771 2.05998 2.53485 2.06330 3.02370 3.33023 2.80129 2.79184 2.07733 2.07762 2.70255 2.07108 2.54064 2.41527 2.42114 2.76825 2.77545 2.61394 2.08284 2.08328 2.70610 2.70607 2.19039 2.19054 2.65538 2.08436 2.07248 2.08764 2.11512 2.16563 2.00235 2.07674 2.08644 2.12000 2.07765 2.10327 2.10224 2.07704 2.11997 2.08617 2.11547 2.16456 2.00306 2.10430 2.08695 2.08676 1.81908 1.92225 1.91423 1.87302 1.83591 2.07908 1.83137 1.78994 1.97012 1.93565 1.94902 1.97677 2.15016 2.06317 2.04405 2.03945 2.03877 2.02698 2.13029 2.12440 2.14412 2.09790 2.04052 2.14421 2.09919 2.03953 2.12368 2.12382 2.03566 2.03648 1.94265 1.87413 1.93915 1.90330 1.90091 1.90296 3.13076 3.12954 3.13901 3.13777 -0.00545 3.13343 -3.13192 0.00696 -0.00194 3.03006 3.12586 -0.12533 0.01093 -3.13915 -3.12790 0.00521 -0.00928 3.13466 3.14080 0.00156 0.00201 3.12852 3.14130 -0.01537 0.00368 -3.02832 -3.12414 0.12704 -1.58547 0.41878 2.73958 1.44763 -2.83130 -0.51050 -1.28616 2.97317 0.84008 2.95828 0.93443 -1.19866 0.72777 -1.29608 2.85402 2.63974 -1.67366 0.40678 -2.66204 1.67402 -0.42536 1.33854 -1.55362 -2.88616 0.50486 -0.68588 2.70514 3.00414 0.09676 -0.08690 3.07952 0.12350 -3.05783 0.18185 -2.92123 -3.01789 0.16221 -0.20195 2.91560 2.99758 -0.16805 0.03907 -3.11123 3.11928 -0.03101 1.05144 3.13339 -1.07027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000269 0.000048 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.738205e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 16 16 18 19 20 20 20 21 23 25 25 26 27 30 31 31 31 2 6 8 3 9 4 7 5 10 6 11 12 13 18 19 14 15 16 17 30 23 21 21 23 25 22 24 26 27 29 28 31 32 33 34 1.3869 1.3413 1.0918 1.3925 1.0903 1.3942 1.0918 1.3852 1.0901 1.3414 1.0918 1.6001 1.7623 1.4824 1.4774 1.0993 1.0994 1.4301 1.096 1.3444 1.2781 1.2812 1.4649 1.4687 1.3832 1.1022 1.1024 1.432 1.432 1.1591 1.1592 1.4052 1.103 1.0967 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 13 13 18 12 12 12 14 14 15 13 13 17 12 12 21 21 23 19 19 20 18 18 20 20 20 26 16 30 30 30 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 18 19 20 20 20 21 21 21 23 23 23 25 25 25 30 31 31 31 31 31 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 13 18 19 18 19 19 14 15 16 15 16 16 17 30 30 23 21 23 25 25 20 22 22 20 24 24 26 27 27 31 32 33 34 33 34 34 121.1874 124.0814 114.7261 118.9883 119.5442 121.4673 119.0403 120.5084 120.4495 119.0056 121.4652 119.529 121.2078 124.0201 114.7671 120.5677 119.5735 119.5625 104.2251 110.1371 109.6773 107.3159 105.1897 119.123 104.9299 102.5557 112.8784 110.9051 111.6709 113.2611 123.1944 118.2108 117.115 116.8519 116.8125 116.1373 122.0568 121.7192 122.8493 120.2007 116.9132 122.8543 120.2747 116.8566 121.6779 121.6857 116.6346 116.6816 111.3057 107.3797 111.1047 109.0511 108.9143 109.0318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 A56 A57 25 25 25 26 27 26 29 28 29 22 17 22 -1 -1 -2 179.3791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3092 179.8518 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 6 6 6 18 18 18 19 19 19 6 13 19 6 13 18 12 12 14 14 15 15 13 17 12 12 12 12 23 23 25 25 21 21 25 25 21 21 23 23 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 18 18 19 19 20 20 20 20 20 20 20 20 20 20 20 20 30 30 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 19 19 19 16 16 16 16 16 16 30 30 23 23 21 21 21 21 21 21 23 23 23 23 25 25 25 25 31 31 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 18 19 13 18 19 14 15 16 14 15 16 14 15 16 23 23 23 21 21 21 17 30 17 30 17 30 31 31 20 24 20 22 19 22 19 22 18 24 18 24 26 27 26 27 32 33 -0.3122 179.5324 -179.4458 0.3989 -0.1112 173.6096 179.0987 -7.1805 0.6264 -179.8601 -179.2152 0.2984 -0.5316 179.603 179.9545 0.0891 0.1154 179.251 179.9835 -0.8809 0.2112 -173.5103 -178.9998 7.2788 -90.8422 23.9925 156.9652 82.9423 -162.223 -29.2503 -73.6902 170.3514 48.1346 169.4985 53.5401 -68.6767 41.6997 -74.2588 163.5245 151.2465 -95.8937 23.3066 -152.524 95.914 -24.3713 76.6879 -89.0162 -165.37 28.9259 -39.3022 154.9936 172.1207 5.5443 -4.979 176.4439 7.0756 -175.201 10.4197 -167.3737 -172.9121 9.2944 -11.5714 167.0512 171.7482 -9.6292 2.2384 -178.2604 178.7218 -1.7769 60.2421 179.529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0267932150 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.99369999999993 AuxInfo=1/0/N:31,3,2,4,13,1,5,16,26,27,21,23,25,20,12,29,28,19,18,6,30/E:(3,4)(6,7)(9,10)(11,12)(16,17)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.4,16.1,17.1,18.2,19.2/rA:34nC3C3C3C3C3NHHHHHB4CHHC3HN2N2C3C3HC3HC3C2C2N1N1OCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s12;s12;;s19s20;s21;s18s20;s23;s20;s25;s25;s27;s26;s16;s30;s31;s31;s31;/rC:-2.3261,-.0898,1.3401;-3.6238,-.4516,1.6699;-4.2317,-1.493,.9738;-3.5134,-2.1497,-.0245;-2.22,-1.7389,-.3022;-1.6517,-.7281,.3722;-5.2532,-1.7966,1.2113;-1.7691,.7075,1.836;-4.1444,.081,2.4662;-3.9483,-2.9741,-.5899;-1.582,-2.201,-1.0581;-.2214,-.1784,-.0876;-.5855,.9383,-1.3952;-.8522,.3014,-2.251;.3784,1.4377,-1.5708;-1.6414,1.855,-1.0755;-1.5051,2.7247,-.4227;.3973,.6071,1.0099;.5553,-1.2747,-.7081;2.5184,-.1739,.1625;1.8304,-1.1991,-.6297;2.4639,-1.9433,-1.1395;1.673,.6246,1.0624;2.1912,1.2374,1.8184;3.889,-.0121,.1196;4.7148,-.8089,-.7382;4.5571,.9679,.9234;5.0856,1.766,1.5767;5.373,-1.458,-1.4371;-2.9069,1.4752,-1.3349;-3.9258,2.3185,-.8628;-3.8455,3.3284,-1.2995;-4.8836,1.875,-1.1608;-3.8952,2.4023,.2386; 0.000000 1.386926 0.000000 2.394633 1.392363 0.000000 2.741369 2.401476 1.394253 0.000000 2.329807 2.741712 2.394861 1.385128 0.000000 1.341389 2.376963 2.757443 2.375761 1.341440 0.000000 3.390809 2.162050 1.091840 2.163113 3.390307 3.849282 0.000000 1.091701 2.193352 3.413164 3.829830 3.280240 2.053676 4.335851 0.000000 2.145536 1.090317 2.170836 3.402698 3.831375 3.354625 2.515924 2.536039 0.000000 3.830828 3.402201 2.172327 1.090091 2.143638 3.353231 2.516659 4.918066 4.325727 0.000000 3.280558 3.830313 3.413312 2.191149 1.091773 2.054169 4.334930 4.107262 4.918749 2.533042 0.000000 2.544784 3.839201 4.351648 3.837577 2.544737 1.599734 5.442844 2.623018 4.688149 4.685878 2.623675 0.000000 3.401282 4.534095 4.981803 4.470711 3.321728 2.652812 6.005110 3.448884 5.320835 5.221460 3.310830 1.757657 0.000000 3.901502 4.860296 5.004041 4.248184 3.135546 2.929205 5.979819 4.208246 5.756696 4.803507 2.866590 2.304014 1.099668 0.000000 4.256868 5.485343 6.026352 5.514200 4.295570 3.547821 7.065113 4.092804 6.212369 6.256675 4.164807 2.274047 1.099683 1.807862 0.000000 3.175853 4.097223 4.703016 4.543865 3.721430 2.961176 5.622158 3.132037 4.685656 5.373782 4.056453 2.669652 1.434450 2.102071 2.121162 0.000000 3.420914 4.353888 5.212819 5.286933 4.522089 3.546170 6.095926 3.039775 4.722328 6.202661 4.967051 3.191842 2.232193 3.105109 2.553857 1.095930 0.000000 2.830567 4.210227 5.083278 4.895305 3.751825 2.527465 6.143887 2.320790 4.798428 5.853946 4.009931 1.484732 2.619199 3.505508 2.711105 3.172179 3.186790 0.000000 3.728553 4.878283 5.078580 4.217498 2.843052 2.517248 6.139689 3.975498 5.831100 4.815006 2.355522 1.479981 2.582827 2.616444 2.851757 3.841354 4.507994 2.553002 0.000000 4.986336 6.330565 6.925444 6.349884 5.011779 4.211955 8.008194 4.686199 7.054428 7.086937 4.734093 2.751247 3.646608 4.172780 3.190798 4.791005 4.993316 2.413940 2.413145 0.000000 4.731582 5.966204 6.277472 5.461317 4.099376 3.653833 7.343312 4.761470 6.849956 6.045269 3.582121 2.354999 3.315330 3.475174 3.153868 4.645497 5.154140 2.829247 1.279737 1.466937 0.000000 5.703380 6.868632 7.035585 6.083859 4.762568 4.549678 8.068553 5.813678 7.795424 6.517686 4.054866 3.381211 4.203318 4.155785 3.995798 5.593330 6.169048 3.923706 2.067787 2.197482 1.102271 0.000000 4.071944 5.439059 6.273555 5.981386 4.754394 3.655112 7.338739 3.528964 6.009009 6.876004 4.803669 2.357185 3.352501 4.178552 3.044817 4.131618 4.088563 1.276872 2.826904 1.470465 2.492815 3.473955 0.000000 4.732501 6.057127 7.030054 6.885563 5.728370 4.552189 8.061822 3.995663 6.472746 7.824907 5.859436 3.384972 4.257552 5.167082 3.848750 4.842029 4.571349 2.066108 3.920435 2.200204 3.472737 4.352067 1.102491 0.000000 6.334275 7.683613 8.298636 7.706147 6.362365 5.592398 9.378462 5.956300 8.369565 8.408262 6.009092 4.118978 4.818577 5.310080 4.157315 5.958168 6.072885 3.656138 3.659564 1.380737 2.491616 2.710357 2.490908 2.707261 0.000000 7.376379 8.686678 9.134433 8.367163 7.010465 6.463038 10.204750 7.139101 9.462817 8.930747 6.456708 5.018668 5.619348 5.874731 4.954213 6.900120 7.160486 4.868384 4.185545 2.457318 2.912645 2.552351 3.814378 4.134220 1.432750 0.000000 6.976436 8.336565 9.126893 8.703432 7.399849 6.459756 10.196400 6.396960 8.881534 9.495762 7.187167 5.016978 5.641157 6.307253 4.889048 6.572976 6.453534 4.176216 4.868756 2.457404 3.813478 4.136689 2.907719 2.543784 1.432736 2.437781 0.000000 7.644228 8.987782 9.889217 9.583295 8.317895 7.284411 10.941538 6.940840 9.424610 10.429457 8.193632 5.891986 6.455924 7.214890 5.672072 7.231567 6.953731 4.862531 5.915217 3.514826 4.925099 5.292502 3.634991 2.952204 2.591651 3.482305 1.158957 0.000000 8.298309 9.571262 9.902724 9.024516 7.682552 7.290559 10.956537 8.149386 10.401220 9.481716 7.004835 5.895471 6.422451 6.520073 5.774851 7.765926 8.113718 5.916906 4.875981 3.515135 3.642648 2.964330 4.926940 5.290265 2.591603 1.158886 3.481730 4.422606 0.000000 3.153057 3.640730 3.986888 3.901899 3.445077 3.056848 4.763680 3.455153 4.233577 4.629840 3.917414 3.391423 2.383475 2.537545 3.294011 1.346475 2.087688 4.143625 4.465641 5.864810 5.485607 6.369459 5.238928 5.999211 7.107149 7.978923 7.814612 8.511329 8.784735 0.000000 3.634761 3.765545 4.242039 4.564905 4.436964 3.997376 4.795681 3.811806 4.017042 5.299716 5.094839 4.534038 3.653206 3.929756 4.450059 2.340546 2.493632 5.012498 5.745916 6.985059 6.749979 7.685551 6.158100 6.765720 8.213815 9.189942 8.773420 9.352086 10.052828 1.404321 0.000000 4.578163 4.811920 5.344460 5.634341 5.414251 4.905380 5.878053 4.583812 4.981491 6.343142 5.979585 5.186486 4.043404 4.362109 4.635679 2.660580 2.571093 5.544361 6.395722 7.409634 7.291300 8.223414 6.583519 7.108791 8.543649 9.524163 9.006418 9.511987 10.387920 2.077619 1.103149 0.000000 4.081119 3.874662 4.040465 4.400843 4.570817 4.424038 4.386822 4.477027 4.113393 4.971390 5.246443 5.206173 4.405280 4.462910 5.296089 3.243376 3.561070 5.848776 6.301437 7.793566 7.403467 8.280482 7.035334 7.702955 9.064165 9.975539 9.710481 10.338858 10.788165 2.024246 1.096837 1.791470 0.000000 3.144146 3.204189 3.978353 4.575595 4.499802 3.853707 4.518970 3.153432 3.226854 5.440100 5.312477 4.501431 3.970758 4.457824 4.740069 2.665672 2.500769 4.716307 5.850126 6.912120 6.819630 7.824439 5.902884 6.395098 8.150870 9.241086 8.600425 9.102244 10.178897 2.076549 1.105010 1.796071 1.792565 0.000000 C14H13BN5O(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 0 264.99369999999993 AuxInfo=1/0/N:31,3,2,4,13,1,5,16,26,27,21,23,25,20,12,29,28,19,18,6,30/E:(3,4)(6,7)(9,10)(11,12)(16,17)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.4,16.1,17.1,18.2,19.2/rA:34nC3C3C3C3C3NHHHHHB4CHHC3HN2N2C3C3HC3HC3C2C2N1N1OCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s12;s12;;s19s20;s21;s18s20;s23;s20;s25;s25;s27;s26;s16;s30;s31;s31;s31;/rC:-2.3261,-.0898,1.3401;-3.6238,-.4516,1.6699;-4.2317,-1.493,.9738;-3.5134,-2.1497,-.0245;-2.22,-1.7389,-.3022;-1.6517,-.7281,.3722;-5.2532,-1.7966,1.2113;-1.7691,.7075,1.836;-4.1444,.081,2.4662;-3.9483,-2.9741,-.5899;-1.582,-2.201,-1.0581;-.2214,-.1784,-.0876;-.5855,.9383,-1.3952;-.8522,.3014,-2.251;.3784,1.4377,-1.5708;-1.6414,1.855,-1.0755;-1.5051,2.7247,-.4227;.3973,.6071,1.0099;.5553,-1.2747,-.7081;2.5184,-.1739,.1625;1.8304,-1.1991,-.6297;2.4639,-1.9433,-1.1395;1.673,.6246,1.0624;2.1912,1.2374,1.8184;3.889,-.0121,.1196;4.7148,-.8089,-.7382;4.5571,.9679,.9234;5.0856,1.766,1.5767;5.373,-1.458,-1.4371;-2.9069,1.4752,-1.3349;-3.9258,2.3185,-.8628;-3.8455,3.3284,-1.2995;-4.8836,1.875,-1.1608;-3.8952,2.4023,.2386; 0.6576851 0.1637921 0.1546268 -19.31323 -14.54064 -14.44487 -14.44446 -14.42189 -14.42046 -10.39062 -10.39060 -10.37396 -10.37280 -10.37046 -10.36418 -10.36108 -10.35961 -10.34760 -10.34526 -10.34499 -10.34121 -10.34071 -10.29649 -6.86541 -1.18815 -1.12027 -1.02662 -1.00372 -0.99190 -0.96425 -0.95792 -0.92367 -0.91418 -0.88028 -0.80810 -0.79122 -0.78668 -0.77568 -0.72689 -0.71081 -0.69424 -0.65492 -0.65027 -0.63025 -0.62216 -0.61552 -0.60194 -0.59701 -0.58657 -0.57742 -0.57020 -0.55850 -0.54386 -0.51886 -0.51650 -0.50295 -0.49753 -0.49445 -0.48225 -0.47769 -0.46361 -0.45174 -0.44997 -0.44724 -0.44011 -0.43354 -0.43009 -0.42961 -0.41560 -0.39998 -0.39400 -0.38838 -0.37028 -0.32902 -0.30478 -0.21659 -0.04762 -0.02108 0.00466 0.05513 0.08583 0.10656 0.12637 0.12724 0.12815 0.14176 0.15119 0.16111 0.16278 0.16881 0.17796 0.18545 0.18920 0.19389 0.20475 0.20674 0.20823 0.21814 0.22644 0.23120 0.24201 0.25892 0.26702 0.28869 0.30754 0.31447 0.31898 0.32675 0.32807 0.32991 0.33880 0.36314 0.36494 0.37347 0.39159 0.40057 0.41335 0.42192 0.43587 0.44257 0.45763 0.46505 0.47838 0.48365 0.49249 0.50911 0.51544 0.52790 0.53088 0.53314 0.53938 0.54171 0.54883 0.56466 0.56896 0.57670 0.58296 0.59343 0.59827 0.60515 0.61899 0.62326 0.63279 0.64054 0.65881 0.66969 0.67959 0.68181 0.68321 0.69218 0.69863 0.70049 0.70631 0.71094 0.72013 0.72249 0.72445 0.73461 0.74055 0.74549 0.74924 0.75421 0.75821 0.76510 0.76752 0.77231 0.77688 0.78512 0.78974 0.79167 0.80249 0.80670 0.81365 0.82363 0.83468 0.83832 0.84676 0.86055 0.87875 0.90560 0.91271 0.93917 0.95190 0.95799 0.97022 0.98356 0.99375 0.99611 1.00808 1.01993 1.03480 1.04058 1.05388 1.07688 1.08412 1.10290 1.11540 1.12652 1.14213 1.15534 1.16947 1.17606 1.17989 1.19263 1.20153 1.20972 1.24487 1.25697 1.26961 1.27569 1.28507 1.28980 1.29370 1.30748 1.31867 1.32103 1.34457 1.35269 1.37672 1.39016 1.41218 1.42813 1.43449 1.43690 1.45324 1.46813 1.48869 1.49426 1.50474 1.52542 1.54635 1.56718 1.57521 1.60547 1.63942 1.65590 1.66897 1.68301 1.69211 1.70232 1.70338 1.72178 1.74125 1.74247 1.74351 1.76822 1.77101 1.77623 1.78715 1.79357 1.80337 1.80676 1.81650 1.82641 1.82977 1.83641 1.83692 1.84489 1.85651 1.87385 1.89479 1.92549 1.93168 1.93471 1.94107 1.94620 1.95312 1.96686 1.97537 1.98075 1.99170 2.00140 2.00890 2.01874 2.02434 2.02946 2.04237 2.05413 2.06857 2.08128 2.08997 2.12331 2.14255 2.14938 2.15352 2.16438 2.17043 2.19221 2.19523 2.22954 2.24582 2.25619 2.28262 2.29605 2.31038 2.34287 2.34744 2.35261 2.35908 2.36050 2.36990 2.37159 2.38333 2.38858 2.42863 2.44290 2.45217 2.46128 2.47561 2.48431 2.48580 2.50864 2.54092 2.58315 2.58934 2.62034 2.62451 2.65064 2.67675 2.68612 2.71470 2.71844 2.72564 2.75463 2.75686 2.76408 2.80337 2.81574 2.82288 2.84760 2.86021 2.89112 2.90166 2.94455 2.95250 2.95877 2.97103 2.97673 2.98414 3.01427 3.01609 3.02378 3.05634 3.05728 3.08365 3.12308 3.15936 3.16547 3.17377 3.17978 3.21491 3.25961 3.27767 3.31457 3.36200 3.42974 3.48121 3.52536 3.60140 3.62190 3.67355 3.72387 -19.30996 -14.54097 -14.44351 -14.44313 -14.42260 -14.42143 -10.39045 -10.39034 -10.37408 -10.37261 -10.36781 -10.36119 -10.35966 -10.35570 -10.34689 -10.34591 -10.34415 -10.34188 -10.34137 -10.29844 -6.86420 -1.17904 -1.12036 -1.02631 -1.00158 -0.98959 -0.96526 -0.95767 -0.92032 -0.91384 -0.87073 -0.80573 -0.78917 -0.78652 -0.77502 -0.72528 -0.70721 -0.68659 -0.65371 -0.64858 -0.62991 -0.61659 -0.61461 -0.60138 -0.59135 -0.58169 -0.57420 -0.56876 -0.55580 -0.54307 -0.51789 -0.51195 -0.50267 -0.49424 -0.49305 -0.47627 -0.47323 -0.46327 -0.44923 -0.44476 -0.43861 -0.43514 -0.43290 -0.42380 -0.42238 -0.41454 -0.40090 -0.39309 -0.38233 -0.37031 -0.31643 -0.30592 -0.04406 -0.02474 0.00249 0.04107 0.06190 0.08656 0.10673 0.12776 0.13117 0.13358 0.14219 0.15151 0.16214 0.16397 0.16982 0.17871 0.18658 0.19074 0.19662 0.20555 0.20946 0.21106 0.21940 0.22708 0.23229 0.24502 0.25942 0.27253 0.28967 0.30778 0.31536 0.32013 0.32726 0.32937 0.33485 0.34102 0.36534 0.36610 0.37457 0.39559 0.40179 0.41707 0.42407 0.43617 0.44563 0.45847 0.46869 0.47899 0.48565 0.49342 0.50980 0.52038 0.52925 0.53290 0.53526 0.54097 0.54283 0.55019 0.56807 0.56969 0.57844 0.58436 0.59774 0.60166 0.60673 0.62043 0.63262 0.63457 0.64239 0.66016 0.67160 0.68001 0.68306 0.68431 0.69252 0.69923 0.70156 0.70771 0.71256 0.72072 0.72336 0.72449 0.73616 0.74361 0.74672 0.74947 0.75448 0.75917 0.76558 0.76854 0.77334 0.77852 0.78466 0.79032 0.79218 0.80292 0.80722 0.81494 0.82465 0.83542 0.83946 0.84745 0.86331 0.88080 0.90704 0.91518 0.94016 0.95516 0.96267 0.97179 0.98647 0.99518 0.99854 1.00807 1.02090 1.03517 1.04105 1.05426 1.07854 1.08521 1.10486 1.11719 1.12892 1.14303 1.15628 1.17079 1.17700 1.17971 1.19419 1.20283 1.21086 1.24542 1.25776 1.27106 1.27640 1.28692 1.29112 1.29451 1.30844 1.31972 1.32362 1.34586 1.35420 1.37919 1.39277 1.41458 1.42968 1.43731 1.44011 1.45566 1.47096 1.49014 1.49678 1.50852 1.52845 1.54820 1.57215 1.57562 1.60829 1.64097 1.66078 1.66939 1.68372 1.69132 1.70178 1.70303 1.72216 1.74143 1.74235 1.74395 1.76857 1.77157 1.77686 1.78783 1.79391 1.80366 1.80768 1.81757 1.82779 1.83049 1.83731 1.83846 1.84568 1.85802 1.87383 1.89637 1.92759 1.93274 1.93605 1.94321 1.94782 1.95525 1.97084 1.97974 1.98290 2.00049 2.00355 2.01163 2.02077 2.02491 2.03371 2.04936 2.05772 2.07152 2.08222 2.09375 2.12627 2.14822 2.15712 2.16507 2.16612 2.17640 2.19251 2.19799 2.23455 2.24725 2.25872 2.28363 2.29926 2.31365 2.34726 2.34798 2.35767 2.36126 2.36410 2.37419 2.37526 2.38442 2.39096 2.42922 2.44368 2.45321 2.46206 2.47621 2.48504 2.48776 2.51079 2.54420 2.58335 2.59017 2.62056 2.62495 2.65194 2.67947 2.68689 2.71535 2.71883 2.72716 2.75472 2.75694 2.76436 2.80364 2.81596 2.82292 2.84771 2.86414 2.89231 2.90190 2.94500 2.95401 2.96244 2.97291 2.98396 2.99022 3.01468 3.01653 3.02361 3.05717 3.06003 3.08583 3.12650 3.16257 3.16720 3.17759 3.18802 3.21530 3.26058 3.27744 3.31563 3.36236 3.42990 3.48758 3.52615 3.60242 3.62697 3.67492 3.72394 2-A. -14.2299 -0.4164 1.2682 14.2924 -135.0103 -118.2283 -125.6105 1.1460 -5.5441 -6.2553 -8.7273 8.0548 0.6725 1.1460 -5.5441 -6.2553 -442.7088 6.5588 3.0600 -90.7939 -15.2506 28.1403 -55.0949 -0.0640 -12.6093 -39.4216 -8306.8962 -1345.0678 -906.6241 41.2622 -46.1927 -47.0484 -24.4093 -21.6651 -11.1966 -1519.1401 -1520.7254 -406.0523 -229.4643 15.9822 -15.2959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.99369999999993 AuxInfo=1/0/N:31,3,2,4,13,1,5,16,26,27,21,23,25,20,12,29,28,19,18,6,30/E:(3,4)(6,7)(9,10)(11,12)(16,17)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.4,16.1,17.1,18.2,19.2/rA:34nC3C3C3C3C3NHHHHHB4CHHC3HN2N2C3C3HC3HC3C2C2N1N1OCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s12;s12;;s19s20;s21;s18s20;s23;s20;s25;s25;s27;s26;s16;s30;s31;s31;s31;/rC:-2.3328,-.0939,1.3399;-3.6296,-.458,1.6702;-4.2351,-1.5021,.9756;-3.5153,-2.1587,-.0217;-2.2227,-1.7455,-.2998;-1.657,-.7323,.373;-5.2559,-1.8077,1.2136;-1.7766,.7045,1.835;-4.1514,.0742,2.466;-3.9483,-2.985,-.5856;-1.5825,-2.2079,-1.0538;-.224,-.185,-.0823;-.5846,.9309,-1.3978;-.8546,.2886,-2.2481;.3849,1.4206,-1.5683;-1.6325,1.8495,-1.0762;-1.4882,2.7214,-.428;.3912,.6054,1.0105;.5516,-1.2781,-.7037;2.5134,-.1696,.1601;1.828,-1.1961,-.6288;2.4622,-1.9382,-1.1406;1.6682,.6272,1.0589;2.1854,1.244,1.8122;3.8861,-.0052,.1168;4.7122,-.8012,-.7403;4.5517,.9767,.919;5.0776,1.7774,1.5717;5.3702,-1.4504,-1.4396;-2.8995,1.4868,-1.3424;-3.9125,2.3333,-.8611;-3.8214,3.348,-1.2839;-4.873,1.9024,-1.1683;-3.884,2.4009,.2412; 0.000000 1.386907 0.000000 2.394657 1.392477 0.000000 2.741449 2.401606 1.394230 0.000000 2.329932 2.741895 2.394938 1.385230 0.000000 1.341349 2.376853 2.757259 2.375653 1.341385 0.000000 3.390820 2.162124 1.091841 2.163079 3.390383 3.849099 0.000000 1.091826 2.193784 3.413523 3.829978 3.280160 2.053403 4.336288 0.000000 2.145607 1.090328 2.170922 3.402796 3.831570 3.354593 2.515957 2.536764 0.000000 3.830915 3.402320 2.172292 1.090097 2.143749 3.353169 2.516588 4.918210 4.325792 0.000000 3.280487 3.830516 3.413648 2.191664 1.091849 2.053916 4.335354 4.106736 4.918950 2.533785 0.000000 2.545190 3.839823 4.352338 3.838207 2.545079 1.600076 5.443603 2.622587 4.688857 4.686557 2.623252 0.000000 3.406091 4.540253 4.987826 4.475262 3.324506 2.655514 6.011701 3.453008 5.327726 5.225755 3.311517 1.762294 0.000000 3.899358 4.859124 5.002635 4.245596 3.131330 2.925028 5.979084 4.206525 5.756494 4.801186 2.861563 2.304843 1.099276 0.000000 4.258792 5.489401 6.029721 5.514921 4.293365 3.545791 7.069617 4.094819 6.218206 6.257106 4.159461 2.270861 1.099427 1.810977 0.000000 3.178806 4.105577 4.713391 4.552127 3.724950 2.960764 5.634468 3.131617 4.695044 5.382923 4.057722 2.666575 1.430127 2.101131 2.120352 0.000000 3.429979 4.369986 5.229987 5.299875 4.528699 3.549324 6.115798 3.045034 4.740807 6.216079 4.969696 3.188171 2.227695 3.103600 2.549637 1.095968 0.000000 2.831534 4.211078 5.083813 4.895533 3.751819 2.528012 6.144429 2.321388 4.799534 5.854027 4.008905 1.482378 2.618821 3.502963 2.704673 3.161911 3.174751 0.000000 3.728025 4.877547 5.077652 4.216645 2.842221 2.516911 6.138688 3.974461 5.830397 4.814167 2.354008 1.477373 2.579276 2.610962 2.838776 3.832885 4.498077 2.551820 0.000000 4.988269 6.332469 6.926933 6.350943 5.012520 4.213513 8.009680 4.687537 7.056586 7.087705 4.733317 2.748129 3.638077 4.165602 3.169669 4.774239 4.971525 2.413996 2.413200 0.000000 4.733149 5.967905 6.279237 5.463141 4.100985 3.655632 7.345077 4.761917 6.851597 6.047082 3.582688 2.351968 3.306999 3.467351 3.132508 4.631506 5.136547 2.827927 1.281215 1.464892 0.000000 5.704922 6.870371 7.037223 6.085333 4.763645 4.551123 8.070233 5.814258 7.797228 6.519059 4.054614 3.377790 4.192973 4.145618 3.972388 5.578285 6.150198 3.922513 2.068099 2.195993 1.102190 0.000000 4.075151 5.442295 6.276126 5.983120 4.755535 3.657266 7.341392 3.531956 6.012748 6.877322 4.802960 2.354264 3.347082 4.173170 3.029702 4.116735 4.069335 1.278107 2.825583 1.468703 2.489691 3.471259 0.000000 4.735701 6.060662 7.033023 6.887626 5.729664 4.554214 8.064988 3.998555 6.476904 7.826622 5.858881 3.381765 4.251451 5.161376 3.834195 4.825513 4.549306 2.066300 3.919203 2.198941 3.469963 4.349966 1.102424 0.000000 6.338654 7.687961 8.302555 7.709596 6.365526 5.596442 9.382362 5.960028 8.374144 8.411334 6.010653 4.118867 4.812242 5.305948 4.139011 5.942915 6.050965 3.658680 3.662329 1.383237 2.492028 2.710188 2.491315 2.706923 0.000000 7.379630 8.689891 9.137255 8.369632 7.012717 6.466079 10.207529 7.141660 9.466218 8.932887 6.457551 5.017819 5.611442 5.869376 4.934326 6.884309 7.137956 4.869767 4.187991 2.458536 2.913238 2.552524 3.813572 4.133155 1.432007 0.000000 6.979963 8.340122 9.129942 8.705891 7.401939 6.462721 10.199479 6.400038 8.885480 9.497842 7.187636 5.015950 5.634868 6.303335 4.873083 6.556494 6.429572 4.178072 4.870148 2.458614 3.812554 4.135755 2.907999 2.543417 1.431988 2.437173 0.000000 7.646558 8.990195 9.891271 9.584896 8.319148 7.286319 10.943638 6.942651 9.427370 10.430797 8.193469 5.890167 6.449467 7.210993 5.657702 7.214080 6.928246 4.863255 5.915957 3.515504 4.923839 5.291732 3.634568 2.950852 2.591124 3.482510 1.159186 0.000000 8.300720 9.573563 9.904451 9.025782 7.683654 7.292637 10.958185 8.151291 10.403794 9.482544 7.004490 5.893973 6.413468 6.513525 5.754416 7.749817 8.091050 5.917770 4.877547 3.515844 3.642727 2.963759 4.925860 5.289377 2.591073 1.159107 3.481901 4.424033 0.000000 3.164629 3.659436 4.011301 3.925934 3.463136 3.067695 4.789590 3.459661 4.250520 4.655138 3.933006 3.397174 2.381306 2.537212 3.292738 1.344448 2.086106 4.140270 4.467970 5.856618 5.482352 6.365448 5.231545 5.988825 7.099256 7.970843 7.803504 8.497699 8.776361 0.000000 3.637504 3.778761 4.264698 4.586956 4.450586 4.001021 4.822597 3.805816 4.028670 5.325625 5.107704 4.533556 3.650965 3.931339 4.449757 2.340649 2.493021 5.001043 5.744164 6.971290 6.742696 7.678586 6.143398 6.746598 8.200178 9.177377 8.755121 9.330054 10.040918 1.405168 0.000000 4.576824 4.821751 5.366507 5.657725 5.428493 4.907002 5.905647 4.571346 4.988824 6.372675 5.994453 5.183335 4.041304 4.369394 4.635560 2.660827 2.563016 5.525629 6.392255 7.388368 7.279689 8.212685 6.559538 7.077700 8.521253 9.504373 8.976954 9.477067 10.369921 2.077832 1.102997 0.000000 4.090134 3.895448 4.073486 4.432807 4.591927 4.433937 4.425478 4.476945 4.131727 5.008130 5.266378 5.210528 4.403041 4.462948 5.295023 3.242241 3.560293 5.843076 6.305379 7.785646 7.402370 8.279861 7.026680 7.690094 9.056080 9.968352 9.697410 10.321777 10.781405 2.024329 1.096710 1.791388 0.000000 3.136483 3.206235 3.986886 4.581946 4.499499 3.846271 4.532067 3.139951 3.230235 5.449373 5.311755 4.493003 3.966533 4.453747 4.739084 2.666278 2.508113 4.700356 5.839751 6.894972 6.806067 7.810999 5.885742 6.375255 8.135100 9.225580 8.581963 9.081346 10.163610 2.076737 1.104733 1.796387 1.792589 0.000000 C14H13BN5O(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 0 264.99369999999993 AuxInfo=1/0/N:31,3,2,4,13,1,5,16,26,27,21,23,25,20,12,29,28,19,18,6,30/E:(3,4)(6,7)(9,10)(11,12)(16,17)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.4,16.1,17.1,18.2,19.2/rA:34nC3C3C3C3C3NHHHHHB4CHHC3HN2N2C3C3HC3HC3C2C2N1N1OCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s12;s12;;s19s20;s21;s18s20;s23;s20;s25;s25;s27;s26;s16;s30;s31;s31;s31;/rC:-2.3327,-.0962,1.3379;-3.6306,-.4593,1.6654;-4.2373,-1.4992,.9657;-3.5178,-2.1527,-.0338;-2.2242,-1.7409,-.3089;-1.6572,-.7316,.3688;-5.2589,-1.804,1.2014;-1.7755,.6991,1.8371;-4.152,.0704,2.463;-3.9518,-2.9759,-.6017;-1.5841,-2.2011,-1.0643;-.2228,-.185,-.0827;-.5801,.9373,-1.3937;-.8504,.2992,-2.247;.3905,1.4259,-1.5612;-1.6266,1.8564,-1.069;-1.4812,2.7252,-.4169;.3929,.5994,1.0141;.5514,-1.2769,-.7081;2.5144,-.1758,.1623;1.8278,-1.1976,-.6317;2.4612,-1.9386,-1.1462;1.6699,.6187,1.0638;2.1875,1.2313,1.8202;3.8875,-.0137,.121;4.7129,-.8075,-.7388;4.5542,.9634,.9281;5.081,1.7602,1.5848;5.3704,-1.4549,-1.4403;-2.8939,1.4973,-1.338;-3.9058,2.3436,-.8539;-3.8125,3.3599,-1.2722;-4.8669,1.9158,-1.1639;-3.8783,2.4063,.2487; 0.6553240 0.1640115 0.1546914 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 377 377 377 377 377 MxSgAt= 34 MxSgA2= 34. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 377 377 377 377 377 MxSgAt= 34 MxSgA2= 34. 1 0.8131 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10245 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 4.15D-14 1.00D-09 XBig12= 1.75D-01 1.12D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.15D-14 1.00D-09 XBig12= 2.54D-02 4.53D-02. 99 vectors produced by pass 2 Test12= 4.15D-14 1.00D-09 XBig12= 1.66D-03 1.66D-02. 99 vectors produced by pass 3 Test12= 4.15D-14 1.00D-09 XBig12= 3.26D-05 1.56D-03. 99 vectors produced by pass 4 Test12= 4.15D-14 1.00D-09 XBig12= 5.50D-07 2.04D-04. 99 vectors produced by pass 5 Test12= 4.15D-14 1.00D-09 XBig12= 9.40D-09 1.60D-05. 99 vectors produced by pass 6 Test12= 4.15D-14 1.00D-09 XBig12= 9.79D-11 1.06D-06. 84 vectors produced by pass 7 Test12= 4.15D-14 1.00D-09 XBig12= 9.99D-13 1.45D-07. 32 vectors produced by pass 8 Test12= 4.15D-14 1.00D-09 XBig12= 8.73D-15 9.33D-09. 3 vectors produced by pass 9 Test12= 4.15D-14 1.00D-09 XBig12= 1.80D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 812 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 395.131 -21.462 210.153 12.989 35.123 188.070 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 C C C C C N H H H H H B C H H C H N N C C H C H C C C N N O C H H H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 13 1 13 1 13 13 13 14 14 17 13 1 1 1 0.00597 -0.00259 0.00298 -0.00155 0.00261 -0.02031 -0.00026 -0.00022 0.00009 0.00001 -0.00023 0.04992 -0.06310 0.00459 0.00678 0.15009 -0.00936 -0.01623 -0.02274 -0.02269 0.01700 -0.00127 0.01240 -0.00093 0.03860 -0.02363 -0.02381 0.01824 0.01793 0.05722 -0.00462 0.00202 -0.00031 0.00175 6.71190 -2.90680 3.34891 -1.74742 2.93965 -6.56238 -1.14740 -0.96274 0.40566 0.05924 -1.01727 71.60981 -70.93458 20.50614 30.31857 168.73462 -41.81669 -5.24258 -7.34711 -25.50308 19.11250 -5.67194 13.94452 -4.17582 43.39464 -26.56267 -26.77066 5.89287 5.79204 -34.68581 -5.19175 9.02824 -1.37563 7.81889 2.39497 -1.03722 1.19497 -0.62352 1.04894 -2.34162 -0.40942 -0.34353 0.14475 0.02114 -0.36299 25.55216 -25.31122 7.31710 10.81842 60.20871 -14.92124 -1.87068 -2.62163 -9.10013 6.81982 -2.02389 4.97575 -1.49004 15.48429 -9.47822 -9.55244 2.10272 2.06674 -12.37676 -1.85255 3.22150 -0.49086 2.78997 2.23885 -0.96960 1.11707 -0.58288 0.98056 -2.18898 -0.38273 -0.32114 0.13531 0.01976 -0.33933 23.88646 -23.66123 6.84011 10.11319 56.28381 -13.94855 -1.74874 -2.45073 -8.50691 6.37524 -1.89195 4.65139 -1.39290 14.47489 -8.86035 -8.92973 1.96565 1.93202 -11.56994 -1.73178 3.01150 -0.45886 2.60810 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 -0.006745 0.002204 -0.005871 0.000469 -0.005615 -0.017055 0.001229 -0.004515 0.000040 -0.000144 -0.001196 -0.020874 0.055266 0.002235 0.007107 -0.389565 -0.048840 0.039893 0.053052 0.029431 -0.049148 -0.002925 -0.033167 -0.001957 -0.115737 0.009734 0.005554 -0.064564 -0.066569 -0.301089 0.009561 0.004818 0.008184 0.004549 -0.003134 -0.000937 0.003560 0.000916 0.006793 0.013916 -0.000286 0.000189 -0.000606 0.000955 0.002259 0.007014 -0.007748 0.003946 -0.004058 -0.072299 0.028953 0.008274 -0.037745 -0.011716 0.004921 0.003016 0.022591 -0.000054 0.043097 -0.005263 0.002121 0.020719 0.028802 -0.044802 -0.003258 0.000633 -0.004204 -0.003578 0.009880 -0.001267 0.002311 -0.001386 -0.001178 0.003139 -0.000943 0.004326 0.000566 -0.000811 -0.001064 0.013860 -0.047518 -0.006181 -0.003050 0.461864 0.019887 -0.048166 -0.015307 -0.017715 0.044227 -0.000091 0.010576 0.002011 0.072641 -0.004471 -0.007676 0.043845 0.037767 0.345892 -0.006303 -0.005452 -0.003979 -0.000970 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 -0.005787 0.003901 -0.004698 0.001125 -0.004782 0.002068 0.001194 0.001090 0.000927 0.000841 -0.000621 -0.005982 -0.000552 -0.007944 -0.011002 0.058165 0.013420 -0.007414 0.020476 0.009711 0.004153 -0.003815 0.000386 0.000961 -0.029112 -0.010221 0.012997 -0.019748 -0.003182 0.018335 -0.006855 -0.007398 -0.001493 -0.003550 0.011701 -0.003685 0.005172 -0.000626 0.003916 -0.003513 -0.000641 0.000487 -0.001098 -0.000057 -0.000411 0.005310 -0.019081 -0.006879 -0.002004 -0.090843 0.003914 0.002964 -0.024653 -0.009850 -0.008232 -0.002550 -0.000092 0.002312 0.031495 -0.013870 0.007586 0.006735 0.019850 -0.060508 -0.003723 -0.000203 -0.000690 -0.006060 -0.017165 0.003283 -0.013085 0.000677 -0.010222 0.001437 -0.001224 -0.003380 -0.000867 -0.000078 0.000404 -0.034906 0.078854 0.003319 0.002849 -0.515971 0.025433 0.046846 0.074913 0.039662 -0.064776 0.002126 -0.045776 0.001908 -0.174525 0.028090 0.030082 -0.112572 -0.109860 -0.408014 0.002568 0.000170 -0.000490 0.002519 -0.3782 0.6802 0.6279 0.8525 0.5203 -0.0501 0.3608 -0.5164 0.7767 -0.0158 -0.011 0.0267 -2.115 -1.471 3.586 -0.755 -0.525 1.28 -0.706 -0.491 1.196 1 C 13 0.4881 -0.612 0.6223 -0.0648 0.6856 0.7251 0.8704 0.3942 -0.295 -0.0074 0.0022 0.0052 -0.991 0.291 0.7 -0.354 0.104 0.25 -0.331 0.097 0.234 2 C 13 -0.1931 0.6391 0.7445 0.9405 0.3368 -0.0452 -0.2797 0.6914 -0.6661 -0.0103 -0.0078 0.0181 -1.377 -1.047 2.424 -0.491 -0.374 0.865 -0.459 -0.349 0.809 3 C 13 0.3851 -0.3529 0.8528 0.6833 -0.5121 -0.5205 0.6204 0.7831 0.0439 -0.0019 1.0E-4 0.0018 -0.261 0.014 0.248 -0.093 0.005 0.088 -0.087 0.005 0.083 4 C 13 -0.4341 0.4043 0.805 0.8565 0.4623 0.2297 -0.2793 0.7892 -0.547 -0.0084 -0.0071 0.0156 -1.13 -0.959 2.089 -0.403 -0.342 0.745 -0.377 -0.32 0.697 5 C 13 0.9829 -0.0717 0.1697 -0.1765 -0.1013 0.9791 0.0531 0.9923 0.1122 -0.0178 0.0036 0.0142 -0.687 0.14 0.547 -0.245 0.05 0.195 -0.229 0.047 0.183 6 N 14 -0.0893 0.6426 0.761 0.6212 -0.5613 0.5469 0.7786 0.5215 -0.3491 -0.0019 -4.0E-4 0.0023 -1.015 -0.221 1.236 -0.362 -0.079 0.441 -0.338 -0.074 0.412 7 H 1 0.9389 -0.3045 -0.1602 0.3439 0.8167 0.4634 -0.0103 -0.4902 0.8715 -0.005 -0.0013 0.0062 -2.642 -0.677 3.319 -0.943 -0.242 1.184 -0.881 -0.226 1.107 8 H 1 -0.5275 0.8454 0.084 0.6197 0.3153 0.7187 -0.5811 -0.4312 0.6902 -0.0013 -8.0E-4 0.002 -0.678 -0.406 1.084 -0.242 -0.145 0.387 -0.226 -0.136 0.362 9 H 1 0.0742 0.0086 0.9972 0.8765 -0.4775 -0.0611 0.4756 0.8786 -0.043 -8.0E-4 -6.0E-4 0.0014 -0.435 -0.319 0.754 -0.155 -0.114 0.269 -0.145 -0.106 0.252 10 H 1 0.7936 0.0651 0.6049 -0.5805 -0.2164 0.7849 -0.182 0.9741 0.134 -0.0016 -9.0E-4 0.0024 -0.832 -0.465 1.297 -0.297 -0.166 0.463 -0.278 -0.155 0.433 11 H 1 0.2683 0.7337 0.6243 0.9562 -0.1239 -0.2653 0.1173 -0.6681 0.7347 -0.0249 -0.0216 0.0464 -4.259 -3.694 7.953 -1.52 -1.318 2.838 -1.421 -1.232 2.653 12 B 11 0.089 -0.6069 0.7897 0.661 0.6291 0.409 0.7451 -0.4856 -0.4572 -0.1103 0.0429 0.0673 -14.797 5.762 9.036 -5.28 2.056 3.224 -4.936 1.922 3.014 13 C 13 0.5328 0.1026 0.84 0.5212 0.7422 -0.4213 0.6667 -0.6623 -0.342 -0.0101 -0.0035 0.0137 -5.41 -1.877 7.286 -1.93 -0.67 2.6 -1.804 -0.626 2.43 14 H 1 0.4952 0.8503 -0.1784 0.2468 0.0592 0.9672 0.833 -0.523 -0.1806 -0.0111 -0.0034 0.0144 -5.902 -1.807 7.709 -2.106 -0.645 2.751 -1.969 -0.603 2.572 15 H 1 0.9801 -0.1981 -0.0153 0.1764 0.8323 0.5255 -0.0914 -0.5178 0.8506 -0.3999 -0.3858 0.7857 -53.663 -51.767 105.43 -19.148 -18.472 37.62 -17.9 -17.268 35.168 16 C 13 0.9859 -0.167 0.0055 -0.1089 -0.6171 0.7793 0.1268 0.769 0.6266 -0.0511 -8.0E-4 0.0519 -27.26 -0.426 27.686 -9.727 -0.152 9.879 -9.093 -0.142 9.235 17 H 1 -0.0542 -0.4934 0.8681 0.5082 0.7348 0.4493 0.8596 -0.4655 -0.2108 -0.075 0.0318 0.0432 -2.892 1.226 1.665 -1.032 0.438 0.594 -0.965 0.409 0.556 18 N 14 -0.1922 0.7393 -0.6454 0.3838 0.6619 0.6439 0.9032 -0.1239 -0.411 -0.1085 0.047 0.0615 -4.183 1.813 2.37 -1.493 0.647 0.846 -1.395 0.605 0.791 19 N 14 0.1585 -0.6719 0.7235 -0.0622 0.7245 0.6865 0.9854 0.1538 -0.073 -0.0567 0.025 0.0317 -7.61 3.359 4.251 -2.715 1.199 1.517 -2.538 1.121 1.418 20 C 13 0.9737 0.1391 0.1805 -0.2188 0.7924 0.5694 -0.0639 -0.5939 0.802 -0.0501 -0.0428 0.0928 -6.72 -5.739 12.459 -2.398 -2.048 4.446 -2.242 -1.914 4.156 21 C 13 0.8919 0.3343 0.3045 -0.0936 -0.5223 0.8476 -0.4424 0.7845 0.4345 -0.0052 -0.0011 0.0063 -2.788 -0.597 3.385 -0.995 -0.213 1.208 -0.93 -0.199 1.129 22 H 1 0.9987 -0.0367 -0.0363 0.0515 0.6585 0.7508 0.0037 0.7517 -0.6595 -0.0332 -0.0296 0.0628 -4.452 -3.969 8.421 -1.589 -1.416 3.005 -1.485 -1.324 2.809 23 C 13 0.9131 -0.0346 -0.4063 -0.1559 0.8912 -0.4261 0.3768 0.4524 0.8083 -0.003 -0.0011 0.0042 -1.612 -0.605 2.217 -0.575 -0.216 0.791 -0.538 -0.202 0.74 24 H 1 0.9922 0.1064 -0.0655 -0.0338 0.7331 0.6793 0.1203 -0.6717 0.7309 -0.1209 -0.1173 0.2382 -16.229 -15.737 31.966 -5.791 -5.615 11.406 -5.413 -5.249 10.663 25 C 13 0.0651 -0.6966 0.7145 0.8239 0.4415 0.3554 -0.563 0.5655 0.6027 -0.0331 -0.0017 0.0348 -4.444 -0.232 4.676 -1.586 -0.083 1.669 -1.482 -0.077 1.56 26 C 13 0.0743 -0.6596 0.7479 0.8905 -0.2937 -0.3475 0.4489 0.6918 0.5656 -0.0335 -0.0017 0.0351 -4.489 -0.227 4.716 -1.602 -0.081 1.683 -1.497 -0.076 1.573 27 C 13 0.4517 0.6856 0.5709 0.888 -0.2838 -0.3618 0.086 -0.6704 0.737 -0.086 -0.061 0.147 -3.318 -2.352 5.67 -1.184 -0.839 2.023 -1.107 -0.785 1.891 28 N 14 -0.5642 0.5665 0.6006 0.8219 0.4544 0.3436 0.0783 -0.6875 0.722 -0.0845 -0.06 0.1445 -3.259 -2.315 5.574 -1.163 -0.826 1.989 -1.087 -0.772 1.859 29 N 14 0.74 0.5415 0.3989 0.6692 -0.652 -0.3565 -0.067 -0.5308 0.8449 -0.3203 -0.2867 0.607 23.176 20.747 -43.923 8.27 7.403 -15.673 7.731 6.92 -14.651 30 O 17 -0.0222 -0.5198 0.854 0.453 0.7562 0.4721 0.8912 -0.3974 -0.2187 -0.0078 -0.0058 0.0135 -1.043 -0.773 1.816 -0.372 -0.276 0.648 -0.348 -0.258 0.606 31 C 13 -0.0027 -0.0312 0.9995 0.6034 0.797 0.0265 0.7974 -0.6032 -0.0166 -0.0055 -0.005 0.0104 -2.911 -2.648 5.559 -1.039 -0.945 1.984 -0.971 -0.883 1.854 32 H 1 0.1233 0.8005 0.5865 -0.0272 -0.5881 0.8084 0.992 -0.1156 -0.0507 -0.0048 -0.0036 0.0084 -2.558 -1.92 4.478 -0.913 -0.685 1.598 -0.853 -0.641 1.494 33 H 1 -5.59848212e+00 -1.63828542e-01 4.98958785e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 6 6 6 6 7 1 1 1 1 1 5 6 1 1 6 1 7 7 6 6 1 6 1 6 6 6 7 7 8 6 1 1 1 -0.000003713 0.000002836 0.000002993 0.000001219 0.000001155 -0.000001088 0.000001861 -0.000001644 0.000001295 -0.000004514 0.000001534 0.000003990 0.000000541 -0.000000803 -0.000000430 -0.000007496 -0.000002917 0.000003918 -0.000000980 0.000002557 0.000000652 0.000003992 0.000000295 -0.000000424 0.000000319 0.000001735 0.000001674 -0.000000488 0.000000132 0.000002362 0.000001385 0.000000632 0.000001648 -0.000341319 0.001088174 -0.001264541 0.000360833 -0.001089160 0.001263059 -0.000001536 0.000000834 -0.000002134 -0.000001707 -0.000000399 -0.000002520 -0.000012269 0.000001307 -0.000004019 0.000000404 0.000003243 0.000001653 -0.000014469 0.000008174 0.000009578 -0.000007646 -0.000014580 -0.000010017 -0.000020536 -0.000004703 0.000002382 0.000013720 0.000012001 0.000003546 -0.000002829 -0.000003163 0.000001575 0.000014096 -0.000006569 -0.000011017 -0.000000280 0.000000362 0.000000162 0.000021020 0.000001547 -0.000000594 -0.000004624 0.000001561 -0.000001270 -0.000004893 -0.000002803 -0.000003801 0.000001791 0.000000151 -0.000000516 -0.000000258 -0.000003493 0.000000454 0.000011184 -0.000003281 0.000001986 -0.000006513 0.000004534 0.000003884 0.000001511 0.000000039 -0.000000440 0.000001055 -0.000000070 -0.000001530 0.000001141 0.000000783 -0.000002469 0.001264541 0.000238758 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.8204 0.8199 open 1 1 1 -914.095591857948 -914.095592119440 -0.000000261492 -914.095592135625 -0.000000016184 -914.095592136096 -0.000000000472 -914.095592136375 -0.000000000279 -914.095592136445 -0.000000000070 -914.095592136458 -0.000000000013 -914.095592136503 -0.000000000045 -914.095592136521 -0.000000000018 -914.095592136514 0.000000000007 -914.095592136532 -0.000000000018 -914.095592136536 -0.000000000003 -914.095592137 12 0.8199 9.048725947067e+02 -5.142245351127e+03 1.813173757835e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572565834 LenY= 1572420993 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. 0.8199 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H B C H H C H N N C C H C H C C C N N O C H H H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 13 1 13 1 13 13 13 14 14 17 13 1 1 1 0.00593 -0.00261 0.00301 -0.00159 0.00263 -0.02041 -0.00026 -0.00022 0.00009 0.00002 -0.00023 0.04889 -0.06388 0.00439 0.00679 0.14228 -0.00916 -0.01594 -0.02315 -0.02337 0.01729 -0.00133 0.01266 -0.00098 0.04169 -0.02569 -0.02588 0.01994 0.01961 0.05614 -0.00448 0.00198 -0.00029 0.00171 6.66304 -2.93631 3.37892 -1.79164 2.95381 -6.59303 -1.15236 -1.00213 0.40506 0.07146 -1.02436 70.13304 -71.81637 19.60997 30.36943 159.95526 -40.95335 -5.15088 -7.48006 -26.27074 19.43981 -5.92866 14.23769 -4.39641 46.86346 -28.87591 -29.09198 6.44141 6.33466 -34.03012 -5.03779 8.86404 -1.31100 7.66201 2.37754 -1.04775 1.20568 -0.63930 1.05399 -2.35256 -0.41119 -0.35759 0.14453 0.02550 -0.36552 25.02521 -25.62587 6.99732 10.83657 57.07601 -14.61317 -1.83796 -2.66907 -9.37405 6.93661 -2.11549 5.08036 -1.56875 16.72205 -10.30364 -10.38074 2.29846 2.26036 -12.14279 -1.79761 3.16291 -0.46780 2.73400 2.22255 -0.97945 1.12709 -0.59763 0.98529 -2.19920 -0.38438 -0.33427 0.13511 0.02384 -0.34169 23.39387 -23.95536 6.54118 10.13015 53.35533 -13.66057 -1.71815 -2.49508 -8.76298 6.48442 -1.97759 4.74918 -1.46648 15.63197 -9.63197 -9.70404 2.14862 2.11301 -11.35123 -1.68043 2.95673 -0.43730 2.55577 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 -0.006661 0.002213 -0.005887 0.000662 -0.005535 -0.017865 0.001241 -0.004292 0.000074 -0.000105 -0.001069 -0.020729 0.059554 0.002693 0.006155 -0.374099 -0.046685 0.038559 0.051160 0.028490 -0.051013 -0.003117 -0.034688 -0.002135 -0.125766 0.010446 0.005847 -0.070600 -0.072814 -0.294121 0.009082 0.004381 0.007896 0.004375 -0.003062 -0.000940 0.003624 0.000750 0.006765 0.014250 -0.000294 0.000205 -0.000576 0.000892 0.002085 0.007348 -0.009281 0.003651 -0.003543 -0.068857 0.027786 0.010463 -0.039271 -0.011666 0.005523 0.003125 0.023930 0.000017 0.048081 -0.005847 0.002182 0.023400 0.032208 -0.037484 -0.002902 0.000826 -0.004032 -0.003464 0.009723 -0.001273 0.002263 -0.001413 -0.001230 0.003615 -0.000947 0.004087 0.000502 -0.000787 -0.001015 0.013381 -0.050273 -0.006344 -0.002613 0.442957 0.018899 -0.049022 -0.011889 -0.016824 0.045490 -0.000008 0.010758 0.002119 0.077685 -0.004599 -0.008030 0.047200 0.040606 0.331605 -0.006180 -0.005207 -0.003864 -0.000911 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 -0.005634 0.003895 -0.004774 0.001113 -0.004796 0.002687 0.001170 0.001078 0.000909 0.000806 -0.000583 -0.005102 -0.000082 -0.007922 -0.011322 0.062368 0.013893 -0.007397 0.022651 0.009682 0.004032 -0.003850 0.000127 0.000977 -0.031525 -0.011089 0.014148 -0.021602 -0.003737 0.020396 -0.006877 -0.007173 -0.001596 -0.003455 0.011476 -0.003638 0.005210 -0.000630 0.003867 -0.004058 -0.000618 0.000410 -0.001052 -0.000057 -0.000374 0.004287 -0.019501 -0.006867 -0.001863 -0.096386 0.003840 0.002487 -0.026100 -0.009677 -0.007813 -0.002624 -0.000057 0.002291 0.033900 -0.015203 0.008311 0.007421 0.021792 -0.061651 -0.003453 -0.000271 -0.000651 -0.005850 -0.016928 0.003357 -0.013102 0.000916 -0.010159 0.001502 -0.001199 -0.003258 -0.000831 -0.000064 0.000435 -0.034115 0.085463 0.002853 0.002898 -0.498177 0.024434 0.044551 0.072380 0.038087 -0.067261 0.002356 -0.047838 0.002118 -0.189877 0.030500 0.032708 -0.123102 -0.120159 -0.401502 0.002554 0.000238 -0.000472 0.002467 -0.3797 0.6796 0.6277 0.8526 0.5204 -0.0477 0.359 -0.517 0.777 -0.0155 -0.0107 0.0263 -2.086 -1.441 3.528 -0.744 -0.514 1.259 -0.696 -0.481 1.177 1 C 13 0.4841 -0.6145 0.6229 -0.0743 0.6805 0.729 0.8719 0.3992 -0.2838 -0.0074 0.0022 0.0052 -0.995 0.299 0.695 -0.355 0.107 0.248 -0.332 0.1 0.232 2 C 13 -0.1926 0.6373 0.7462 0.94 0.3381 -0.0461 -0.2817 0.6925 -0.6642 -0.0103 -0.0079 0.0181 -1.379 -1.055 2.433 -0.492 -0.376 0.868 -0.46 -0.352 0.812 3 C 13 0.3535 -0.4062 0.8426 0.6613 -0.5285 -0.5323 0.6616 0.7454 0.0818 -0.0021 3.0E-4 0.0018 -0.284 0.038 0.247 -0.101 0.013 0.088 -0.095 0.013 0.082 4 C 13 -0.4012 0.4195 0.8143 0.872 0.4472 0.1992 -0.2806 0.79 -0.5452 -0.0084 -0.0071 0.0155 -1.123 -0.954 2.077 -0.401 -0.341 0.741 -0.375 -0.318 0.693 5 C 13 0.9793 -0.0878 0.1827 -0.1908 -0.0956 0.977 0.0683 0.9915 0.1103 -0.0189 0.0043 0.0146 -0.728 0.164 0.563 -0.26 0.059 0.201 -0.243 0.055 0.188 6 N 14 -0.0893 0.641 0.7623 0.613 -0.5679 0.5494 0.7851 0.5163 -0.3422 -0.0019 -4.0E-4 0.0023 -1.004 -0.212 1.216 -0.358 -0.076 0.434 -0.335 -0.071 0.406 7 H 1 0.9374 -0.3101 -0.1584 0.3478 0.8109 0.4706 -0.0175 -0.4963 0.868 -0.0047 -0.0012 0.0059 -2.517 -0.653 3.17 -0.898 -0.233 1.131 -0.84 -0.218 1.057 8 H 1 -0.5204 0.849 0.0917 0.6163 0.2991 0.7285 -0.5911 -0.4357 0.6788 -0.0012 -7.0E-4 0.002 -0.653 -0.389 1.041 -0.233 -0.139 0.372 -0.218 -0.13 0.347 9 H 1 0.0873 -0.0041 0.9962 0.869 -0.4885 -0.0782 0.487 0.8725 -0.0391 -8.0E-4 -6.0E-4 0.0013 -0.422 -0.295 0.717 -0.151 -0.105 0.256 -0.141 -0.098 0.239 10 H 1 0.7603 0.0459 0.648 -0.6223 -0.235 0.7467 -0.1865 0.9709 0.1501 -0.0014 -8.0E-4 0.0023 -0.759 -0.448 1.208 -0.271 -0.16 0.431 -0.253 -0.15 0.403 11 H 1 0.2971 0.7232 0.6234 0.9496 -0.1557 -0.2719 0.0996 -0.6728 0.7331 -0.0242 -0.0211 0.0453 -4.136 -3.616 7.752 -1.476 -1.29 2.766 -1.379 -1.206 2.586 12 B 11 0.0856 -0.6123 0.786 0.6632 0.6237 0.4137 0.7435 -0.4859 -0.4595 -0.119 0.0473 0.0717 -15.965 6.349 9.616 -5.697 2.266 3.431 -5.325 2.118 3.208 13 C 13 0.526 0.1276 0.8408 0.5028 0.7507 -0.4285 0.6859 -0.6482 -0.3307 -0.0102 -0.0033 0.0135 -5.446 -1.752 7.198 -1.943 -0.625 2.568 -1.817 -0.584 2.401 14 H 1 0.5251 0.8345 -0.1668 0.2459 0.0389 0.9685 0.8147 -0.5496 -0.1848 -0.0112 -0.003 0.0142 -6.0 -1.584 7.585 -2.141 -0.565 2.706 -2.001 -0.529 2.53 15 H 1 0.971 -0.2373 -0.0297 0.2169 0.8214 0.5275 -0.1008 -0.5187 0.849 -0.3864 -0.3723 0.7587 -51.85 -49.965 101.815 -18.501 -17.829 36.33 -17.295 -16.667 33.962 16 C 13 0.9835 -0.1804 0.0093 -0.1195 -0.6112 0.7824 0.1355 0.7706 0.6227 -0.0492 -8.0E-4 0.05 -26.249 -0.414 26.663 -9.366 -0.148 9.514 -8.756 -0.138 8.894 17 H 1 -0.0509 -0.4732 0.8795 0.5503 0.7216 0.4201 0.8334 -0.5054 -0.2237 -0.0731 0.0308 0.0424 -2.821 1.186 1.634 -1.006 0.423 0.583 -0.941 0.396 0.545 18 N 14 -0.2115 0.7477 -0.6295 0.3851 0.6557 0.6494 0.8983 -0.1051 -0.4266 -0.1066 0.0457 0.0609 -4.112 1.763 2.349 -1.467 0.629 0.838 -1.372 0.588 0.784 19 N 14 0.1623 -0.6744 0.7203 -0.066 0.7209 0.6899 0.9845 0.1595 -0.0725 -0.0547 0.0239 0.0308 -7.336 3.207 4.129 -2.618 1.144 1.473 -2.447 1.07 1.377 20 C 13 0.9787 0.1235 0.164 -0.1967 0.7931 0.5765 -0.0588 -0.5965 0.8005 -0.0518 -0.0444 0.0962 -6.953 -5.954 12.907 -2.481 -2.125 4.606 -2.319 -1.986 4.305 21 C 13 0.8981 0.3245 0.2967 -0.086 -0.532 0.8423 -0.4312 0.7821 0.4499 -0.0054 -0.0012 0.0066 -2.868 -0.656 3.523 -1.023 -0.234 1.257 -0.957 -0.219 1.175 22 H 1 0.9999 -0.0081 -0.0073 0.0108 0.6571 0.7538 0.0013 0.7538 -0.6571 -0.0347 -0.0309 0.0656 -4.655 -4.152 8.807 -1.661 -1.482 3.143 -1.553 -1.385 2.938 23 C 13 0.9196 -0.0214 -0.3924 -0.1681 0.8811 -0.442 0.3552 0.4724 0.8066 -0.0031 -0.0012 0.0044 -1.673 -0.658 2.331 -0.597 -0.235 0.832 -0.558 -0.219 0.777 24 H 1 0.9923 0.1044 -0.0661 -0.0315 0.7311 0.6815 0.1195 -0.6742 0.7288 -0.1313 -0.1276 0.2589 -17.625 -17.118 34.743 -6.289 -6.108 12.397 -5.879 -5.71 11.589 25 C 13 0.0666 -0.6984 0.7126 0.8244 0.4409 0.3549 -0.562 0.5639 0.6051 -0.0359 -0.002 0.0379 -4.819 -0.272 5.091 -1.72 -0.097 1.817 -1.607 -0.091 1.698 26 C 13 0.0754 -0.6623 0.7455 0.8912 -0.2905 -0.3482 0.4472 0.6907 0.5683 -0.0362 -0.002 0.0383 -4.864 -0.27 5.134 -1.736 -0.096 1.832 -1.622 -0.09 1.712 27 C 13 0.451 0.6842 0.5731 0.8883 -0.282 -0.3625 0.0864 -0.6725 0.735 -0.0939 -0.0668 0.1607 -3.623 -2.575 6.198 -1.293 -0.919 2.212 -1.209 -0.859 2.068 28 N 14 -0.5643 0.5644 0.6026 0.8218 0.4539 0.3445 0.0791 -0.6895 0.7199 -0.0923 -0.0657 0.1581 -3.562 -2.536 6.097 -1.271 -0.905 2.176 -1.188 -0.846 2.034 29 N 14 0.7452 0.5316 0.4025 0.663 -0.6548 -0.3627 -0.0707 -0.5372 0.8405 -0.3129 -0.2805 0.5934 22.639 20.299 -42.938 8.078 7.243 -15.321 7.552 6.771 -14.323 30 O 17 -0.0385 -0.5214 0.8525 0.4637 0.7463 0.4774 0.8851 -0.4137 -0.213 -0.0076 -0.0055 0.0131 -1.018 -0.744 1.762 -0.363 -0.265 0.629 -0.34 -0.248 0.588 31 C 13 -0.0109 -0.0522 0.9986 0.6164 0.786 0.0478 0.7873 -0.6161 -0.0237 -0.0052 -0.0048 0.01 -2.783 -2.553 5.337 -0.993 -0.911 1.904 -0.928 -0.852 1.78 32 H 1 0.1319 0.7965 0.59 -0.0368 -0.5909 0.8059 0.9906 -0.128 -0.0487 -0.0046 -0.0035 0.0081 -2.479 -1.861 4.34 -0.884 -0.664 1.549 -0.827 -0.621 1.448 33 H 1 PT11597.700S 2024-06-27T16:54:17.000 -19.31644 -14.54126 -14.44284 -14.44241 -14.42043 -14.41891 -10.39132 -10.39123 -10.37609 -10.37351 -10.36819 -10.36785 -10.36182 -10.36031 -10.34636 -10.34382 -10.34233 -10.33926 -10.33874 -10.29854 -6.86582 -1.19154 -1.12096 -1.02530 -1.00187 -0.98996 -0.96280 -0.95854 -0.92157 -0.91484 -0.88326 -0.80858 -0.79227 -0.78732 -0.77620 -0.72554 -0.71137 -0.69582 -0.65462 -0.64919 -0.63062 -0.62506 -0.61391 -0.60253 -0.59835 -0.58685 -0.57946 -0.57095 -0.55968 -0.54331 -0.51880 -0.51570 -0.50302 -0.49929 -0.49411 -0.48290 -0.47948 -0.46394 -0.45127 -0.44981 -0.44554 -0.44231 -0.43175 -0.43063 -0.42807 -0.41370 -0.39935 -0.39412 -0.38849 -0.36947 -0.32806 -0.30404 -0.21604 -0.04732 -0.02123 0.00405 0.05541 0.08767 0.10592 0.12622 0.12785 0.12911 0.14347 0.15031 0.16006 0.16210 0.16795 0.17746 0.18573 0.18830 0.19242 0.20417 0.20574 0.20860 0.21912 0.22643 0.23047 0.24242 0.25892 0.26795 0.29088 0.30721 0.31461 0.31965 0.32623 0.32731 0.32996 0.33881 0.36248 0.36704 0.37321 0.39180 0.40154 0.41250 0.42241 0.43526 0.44214 0.45851 0.46530 0.47822 0.48290 0.49229 0.50845 0.51436 0.52728 0.53072 0.53322 0.53978 0.54121 0.54904 0.56449 0.56904 0.57676 0.58412 0.59383 0.59852 0.60603 0.61880 0.62207 0.63333 0.64095 0.65795 0.66941 0.67926 0.68115 0.68345 0.69245 0.69882 0.69997 0.70622 0.71032 0.71936 0.72269 0.72339 0.73487 0.73882 0.74609 0.74854 0.75403 0.75858 0.76467 0.76814 0.77315 0.77702 0.78479 0.78966 0.79161 0.80299 0.80739 0.81445 0.82371 0.83360 0.83927 0.84582 0.86201 0.87827 0.90526 0.91208 0.94025 0.95335 0.95674 0.97110 0.98492 0.99470 0.99747 1.00786 1.02110 1.03475 1.04138 1.05397 1.07676 1.08441 1.10436 1.11644 1.12549 1.14177 1.15438 1.16992 1.17717 1.17916 1.19448 1.20099 1.21101 1.24459 1.25786 1.27064 1.27642 1.28372 1.29042 1.29251 1.30625 1.31938 1.32049 1.34391 1.35305 1.37626 1.39069 1.41171 1.42870 1.43627 1.43778 1.45263 1.46859 1.48784 1.49376 1.50356 1.52490 1.54676 1.56489 1.57314 1.60260 1.63835 1.65461 1.66943 1.68273 1.69362 1.70284 1.70542 1.72255 1.74217 1.74285 1.74424 1.76841 1.77146 1.77640 1.78674 1.79313 1.80442 1.80615 1.81580 1.82711 1.82926 1.83555 1.83571 1.84436 1.85476 1.87561 1.89282 1.92578 1.93164 1.93649 1.94024 1.94728 1.95307 1.96608 1.97458 1.98188 1.99051 2.00129 2.00900 2.01796 2.02369 2.02920 2.04108 2.05532 2.06952 2.08077 2.08980 2.12379 2.14372 2.14833 2.15451 2.16408 2.17180 2.19109 2.19589 2.23085 2.24345 2.25798 2.28170 2.29763 2.31234 2.34395 2.34672 2.35107 2.36014 2.36151 2.37156 2.37301 2.38225 2.38703 2.42768 2.44238 2.45234 2.46125 2.47537 2.48399 2.48659 2.50859 2.54034 2.58505 2.59114 2.62203 2.62607 2.65087 2.67655 2.68628 2.71308 2.71866 2.72473 2.75394 2.75617 2.76363 2.80460 2.81571 2.82319 2.84782 2.85861 2.89079 2.90256 2.94382 2.95259 2.95874 2.97250 2.97652 2.98071 3.01549 3.01599 3.02616 3.05662 3.05813 3.08190 3.12519 3.15865 3.16507 3.17315 3.17728 3.21527 3.26064 3.27879 3.31676 3.36218 3.43079 3.48131 3.52743 3.60363 3.62179 3.67502 3.72337 -19.31323 -14.54160 -14.44135 -14.44095 -14.42113 -14.41987 -10.39107 -10.39104 -10.37621 -10.37332 -10.36498 -10.36193 -10.36035 -10.36003 -10.34561 -10.34322 -10.34272 -10.33998 -10.33945 -10.30056 -6.86463 -1.18264 -1.12105 -1.02490 -0.99950 -0.98743 -0.96376 -0.95830 -0.91785 -0.91451 -0.87402 -0.80639 -0.78974 -0.78717 -0.77554 -0.72376 -0.70754 -0.68892 -0.65342 -0.64742 -0.63023 -0.61967 -0.61291 -0.60196 -0.59173 -0.58285 -0.57594 -0.56997 -0.55725 -0.54255 -0.51776 -0.51124 -0.50276 -0.49490 -0.49312 -0.47821 -0.47345 -0.46359 -0.44731 -0.44284 -0.44054 -0.43614 -0.43107 -0.42432 -0.42157 -0.41254 -0.39997 -0.39342 -0.38255 -0.36943 -0.31445 -0.30515 -0.04294 -0.02543 0.00169 0.03885 0.06275 0.08848 0.10607 0.12655 0.13271 0.13563 0.14391 0.15065 0.16108 0.16325 0.16895 0.17803 0.18733 0.18944 0.19543 0.20487 0.20869 0.21066 0.22056 0.22704 0.23147 0.24543 0.25937 0.27427 0.29190 0.30749 0.31547 0.32084 0.32678 0.32911 0.33446 0.34096 0.36461 0.36831 0.37432 0.39595 0.40265 0.41631 0.42429 0.43558 0.44501 0.45936 0.46876 0.47883 0.48488 0.49323 0.50917 0.51916 0.52865 0.53346 0.53473 0.54153 0.54229 0.55040 0.56748 0.56994 0.57884 0.58565 0.59787 0.60177 0.60730 0.61998 0.63187 0.63437 0.64261 0.65923 0.67128 0.67968 0.68225 0.68464 0.69282 0.69941 0.70125 0.70746 0.71179 0.71990 0.72302 0.72404 0.73654 0.74171 0.74736 0.74882 0.75422 0.75962 0.76513 0.76921 0.77420 0.77861 0.78430 0.79020 0.79216 0.80340 0.80789 0.81589 0.82491 0.83449 0.84014 0.84642 0.86488 0.88037 0.90663 0.91440 0.94125 0.95686 0.96123 0.97274 0.98799 0.99621 1.00007 1.00787 1.02216 1.03507 1.04197 1.05445 1.07846 1.08547 1.10653 1.11850 1.12774 1.14262 1.15528 1.17124 1.17811 1.17900 1.19611 1.20225 1.21215 1.24514 1.25871 1.27200 1.27732 1.28560 1.29171 1.29346 1.30718 1.32062 1.32286 1.34521 1.35457 1.37882 1.39316 1.41414 1.43036 1.43814 1.44228 1.45513 1.47154 1.48920 1.49661 1.50699 1.52783 1.54857 1.56973 1.57352 1.60524 1.63982 1.65932 1.66986 1.68352 1.69274 1.70324 1.70385 1.72277 1.74252 1.74316 1.74405 1.76890 1.77185 1.77705 1.78732 1.79350 1.80476 1.80710 1.81681 1.82824 1.83023 1.83631 1.83737 1.84510 1.85617 1.87568 1.89438 1.92809 1.93269 1.93761 1.94254 1.94883 1.95530 1.97000 1.97877 1.98394 1.99863 2.00380 2.01180 2.02004 2.02425 2.03391 2.04794 2.05840 2.07221 2.08168 2.09355 2.12699 2.15083 2.15919 2.16117 2.16559 2.17817 2.19136 2.19851 2.23549 2.24500 2.26052 2.28275 2.30107 2.31582 2.34724 2.34873 2.35590 2.36177 2.36612 2.37629 2.37684 2.38366 2.38906 2.42826 2.44313 2.45347 2.46209 2.47599 2.48470 2.48886 2.51074 2.54356 2.58535 2.59214 2.62233 2.62657 2.65205 2.67899 2.68716 2.71374 2.71897 2.72613 2.75404 2.75626 2.76391 2.80493 2.81606 2.82325 2.84797 2.86235 2.89194 2.90286 2.94426 2.95392 2.96280 2.97465 2.98318 2.98624 3.01593 3.01649 3.02606 3.05659 3.06210 3.08411 3.12892 3.16186 3.16668 3.17688 3.18517 3.21569 3.26172 3.27859 3.31793 3.36259 3.43098 3.48749 3.52829 3.60474 3.62670 3.67652 3.72343 2-A. -5.74911721e+00 -1.08329892e-01 4.58904267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.6128 -0.2753 1.1664 14.6619 -135.5290 -117.8735 -125.6470 0.9357 -5.4686 -6.4496 -9.1792 8.4763 0.7029 0.9357 -5.4686 -6.4496 -448.6467 8.0956 2.6185 -92.2397 -14.6310 27.7775 -56.0728 -0.0111 -13.0314 -39.5536 -8310.5839 -1347.3507 -906.2919 40.1768 -45.8676 -50.1150 -25.8692 -21.8040 -12.2626 -1515.5833 -1521.6542 -406.9354 -231.5463 16.7470 -15.6890 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -914.0955921 0.819939 0. 0.751278 5.946E-9 9.095E-7 -6.834566,6.2624751,0.5720909,0.6489757,-4.0528394,-4.8283138 C01 [X(C14H13B1N5O1)] -5.7484772 -0.1170497 0.4647434 0.000000408 0.000000867 0.000000558 0.000000209 0.000001452 0.000000964 -0.000000142 0.000001428 0.000001711 -0.000000459 0.000000645 0.000001814 -0.000000485 -0.000000013 0.000001358 -0.000000065 0.000000626 0.000000750 -0.000000162 0.000001690 0.000001998 0.000000368 0.000001280 -0.000000106 0.000000501 0.000002132 0.000000731 -0.000000797 0.000000407 0.000002370 -0.000000603 -0.000000328 0.000001447 -0.000000225 -0.000000338 0.000000225 0.000000119 -0.000000507 -0.000000786 -0.000000278 -0.000001211 -0.000000111 0.000000011 -0.000001067 -0.000000838 -0.000000142 -0.000001551 0.000001070 0.000000597 0.000000590 -0.000002220 0.000000508 0.000000200 -0.000000582 -0.000000717 -0.000000550 0.000000572 0.000000054 -0.000000627 -0.000000493 -0.000000354 -0.000000730 0.000000088 -0.000000678 -0.000001216 0.000000402 0.000000306 0.000000190 -0.000000805 0.000000619 0.000000499 -0.000001293 -0.000000041 -0.000001039 -0.000000715 -0.000000388 -0.000001557 -0.000000552 0.000000382 -0.000000594 -0.000001466 0.000000682 -0.000000380 -0.000002130 -0.000000588 -0.000002121 -0.000000395 0.000000095 0.000000142 -0.000000975 0.000000354 -0.000000147 -0.000000335 0.000000482 0.000000056 -0.000001036 0.000000169 0.000000340 -0.000000193 0.000000257 0.000001432 -0.000001025 264.99369999999993 AuxInfo=1/0/N:31,3,2,4,13,1,5,16,26,27,21,23,25,20,12,29,28,19,18,6,30/E:(3,4)(6,7)(9,10)(11,12)(16,17)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.4,16.1,17.1,18.2,19.2/rA:34nC3C3C3C3C3NHHHHHB4CHHC3HN2N2C3C3HC3HC3C2C2N1N1OCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s12;s12;;s19s20;s21;s18s20;s23;s20;s25;s25;s27;s26;s16;s30;s31;s31;s31;/rC:-2.3328,-.0939,1.3399;-3.6297,-.458,1.6702;-4.2351,-1.5021,.9756;-3.5153,-2.1587,-.0217;-2.2227,-1.7455,-.2998;-1.657,-.7323,.373;-5.2559,-1.8077,1.2136;-1.7766,.7045,1.835;-4.1514,.0742,2.466;-3.9483,-2.985,-.5856;-1.5825,-2.2079,-1.0538;-.224,-.185,-.0823;-.5846,.9309,-1.3978;-.8546,.2886,-2.2481;.3849,1.4206,-1.5683;-1.6325,1.8495,-1.0762;-1.4882,2.7214,-.428;.3912,.6054,1.0105;.5516,-1.2781,-.7037;2.5134,-.1696,.1601;1.828,-1.1961,-.6288;2.4622,-1.9382,-1.1406;1.6682,.6272,1.0589;2.1854,1.244,1.8122;3.8861,-.0052,.1168;4.7122,-.8012,-.7403;4.5517,.9767,.919;5.0776,1.7774,1.5717;5.3702,-1.4504,-1.4396;-2.8995,1.4868,-1.3424;-3.9125,2.3333,-.8611;-3.8214,3.348,-1.2839;-4.873,1.9024,-1.1683;-3.884,2.4009,.2412; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 96 C1[X(C14H13BN5O)] 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 0 264.99369999999993 AuxInfo=1/0/N:31,3,2,4,13,1,5,16,26,27,21,23,25,20,12,29,28,19,18,6,30/E:(3,4)(6,7)(9,10)(11,12)(16,17)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.4,16.1,17.1,18.2,19.2/rA:34nC3C3C3C3C3NHHHHHB4CHHC3HN2N2C3C3HC3HC3C2C2N1N1OCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s12;s12;;s19s20;s21;s18s20;s23;s20;s25;s25;s27;s26;s16;s30;s31;s31;s31;/rC:-2.3328,-.0939,1.3399;-3.6296,-.458,1.6702;-4.2351,-1.5021,.9756;-3.5153,-2.1587,-.0217;-2.2227,-1.7455,-.2998;-1.657,-.7323,.373;-5.2559,-1.8077,1.2136;-1.7766,.7045,1.835;-4.1514,.0742,2.466;-3.9483,-2.985,-.5856;-1.5825,-2.2079,-1.0538;-.224,-.185,-.0823;-.5846,.9309,-1.3978;-.8546,.2886,-2.2481;.3849,1.4206,-1.5683;-1.6325,1.8495,-1.0762;-1.4882,2.7214,-.428;.3912,.6054,1.0105;.5516,-1.2781,-.7037;2.5134,-.1696,.1601;1.828,-1.1961,-.6288;2.4622,-1.9382,-1.1406;1.6682,.6272,1.0589;2.1854,1.244,1.8122;3.8861,-.0052,.1168;4.7122,-.8012,-.7403;4.5517,.9767,.919;5.0776,1.7774,1.5717;5.3702,-1.4504,-1.4396;-2.8995,1.4868,-1.3424;-3.9125,2.3333,-.8611;-3.8214,3.348,-1.2839;-4.873,1.9024,-1.1683;-3.884,2.4009,.2412; 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 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 14 14 12 12 1 12 1 12 12 12 14 14 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 2 2 0 0 1 0 1 0 0 0 2 2 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "8_TS_OMe.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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 16 16 18 19 20 20 20 21 23 25 25 26 27 30 31 31 31 2 6 8 3 9 4 7 5 10 6 11 12 13 18 19 14 15 16 17 30 23 21 21 23 25 22 24 26 27 29 28 31 32 33 34 1.3869 1.3413 1.0918 1.3925 1.0903 1.3942 1.0918 1.3852 1.0901 1.3414 1.0918 1.6001 1.7623 1.4824 1.4774 1.0993 1.0994 1.4301 1.096 1.3444 1.2781 1.2812 1.4649 1.4687 1.3832 1.1022 1.1024 1.432 1.432 1.1591 1.1592 1.4052 1.103 1.0967 1.1047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 13 13 18 12 12 12 14 14 15 13 13 17 12 12 21 21 23 19 19 20 18 18 20 20 20 26 16 30 30 30 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 18 19 20 20 20 21 21 21 23 23 23 25 25 25 30 31 31 31 31 31 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 13 18 19 18 19 19 14 15 16 15 16 16 17 30 30 23 21 23 25 25 20 22 22 20 24 24 26 27 27 31 32 33 34 33 34 34 121.1874 124.0814 114.7261 118.9883 119.5442 121.4673 119.0403 120.5084 120.4495 119.0056 121.4652 119.529 121.2078 124.0201 114.7671 120.5677 119.5735 119.5625 104.2251 110.1371 109.6773 107.3159 105.1897 119.123 104.9299 102.5557 112.8784 110.9051 111.6709 113.2611 123.1944 118.2108 117.115 116.8519 116.8125 116.1373 122.0568 121.7192 122.8493 120.2007 116.9132 122.8543 120.2747 116.8566 121.6779 121.6857 116.6346 116.6816 111.3057 107.3797 111.1047 109.0511 108.9143 109.0318 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 A57 A58 25 25 25 25 26 27 26 27 29 28 29 28 22 17 22 17 -1 -1 -2 -2 179.3791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.3092 179.8518 179.781 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 6 6 6 18 18 18 19 19 19 6 13 19 6 13 18 12 12 14 14 15 15 13 17 12 12 12 12 23 23 25 25 21 21 25 25 21 21 23 23 16 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 18 18 19 19 20 20 20 20 20 20 20 20 20 20 20 20 30 30 30 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 19 19 19 16 16 16 16 16 16 30 30 23 23 21 21 21 21 21 21 23 23 23 23 25 25 25 25 31 31 31 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 18 19 13 18 19 14 15 16 14 15 16 14 15 16 23 23 23 21 21 21 17 30 17 30 17 30 31 31 20 24 20 22 19 22 19 22 18 24 18 24 26 27 26 27 32 33 34 -0.3122 179.5324 -179.4458 0.3989 -0.1112 173.6096 179.0987 -7.1805 0.6264 -179.8601 -179.2152 0.2984 -0.5316 179.603 179.9545 0.0891 0.1154 179.251 179.9835 -0.8809 0.2112 -173.5103 -178.9998 7.2788 -90.8422 23.9925 156.9652 82.9423 -162.223 -29.2503 -73.6902 170.3514 48.1346 169.4985 53.5401 -68.6767 41.6997 -74.2588 163.5245 151.2465 -95.8937 23.3066 -152.524 95.914 -24.3713 76.6879 -89.0162 -165.37 28.9259 -39.3022 154.9936 172.1207 5.5443 -4.979 176.4439 7.0756 -175.201 10.4197 -167.3737 -172.9121 9.2944 -11.5714 167.0512 171.7482 -9.6292 2.2384 -178.2604 178.7218 -1.7769 60.2421 179.529 -61.3234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.02598 0.00316 0.00359 0.00494 0.00646 0.00667 0.00919 0.01295 0.01425 0.01716 0.01769 0.01795 0.02154 0.02255 0.02346 0.02454 0.02535 0.02623 0.02743 0.03133 0.03197 0.03264 0.03385 0.03991 0.04242 0.04489 0.05884 0.06341 0.07360 0.07415 0.07892 0.08532 0.08594 0.08873 0.09212 0.09850 0.10825 0.10956 0.11425 0.11932 0.12258 0.12467 0.12580 0.12873 0.13104 0.13650 0.14025 0.14812 0.15596 0.16887 0.17631 0.18370 0.18727 0.19021 0.19695 0.20004 0.20461 0.21828 0.22794 0.23256 0.23462 0.24292 0.25354 0.27948 0.28535 0.29895 0.30456 0.33211 0.33639 0.33902 0.34166 0.34449 0.34756 0.35087 0.35387 0.35860 0.36681 0.36967 0.37068 0.37119 0.37150 0.38307 0.38496 0.40207 0.41039 0.44788 0.45771 0.48688 0.51090 0.53322 0.53744 0.56894 0.61544 0.72862 1.27254 1.27612 R13 D50 D49 R18 A26 1 -0.55314 -0.25791 0.23882 0.23590 0.18419 D43 D26 D40 D30 R15 Angle between quadratic step and forces= 66.73 degrees. 1 2 0.00003593 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.62087 2.53478 2.06325 2.63140 2.06042 2.63471 2.06328 2.61771 2.05998 2.53485 2.06330 3.02371 3.33025 2.80129 2.79183 2.07733 2.07762 2.70255 2.07108 2.54064 2.41527 2.42115 2.76824 2.77545 2.61394 2.08284 2.08328 2.70610 2.70606 2.19039 2.19054 2.65538 2.08436 2.07248 2.08764 2.11512 2.16563 2.00235 2.07674 2.08644 2.12000 2.07765 2.10327 2.10224 2.07704 2.11997 2.08617 2.11547 2.16456 2.00306 2.10430 2.08695 2.08676 1.81907 1.92226 1.91423 1.87302 1.83591 2.07909 1.83137 1.78993 1.97010 1.93566 1.94903 1.97678 2.15015 2.06317 2.04404 2.03945 2.03876 2.02698 2.13029 2.12440 2.14412 2.09790 2.04052 2.14421 2.09919 2.03953 2.12368 2.12382 2.03566 2.03648 1.94265 1.87413 1.93914 1.90330 1.90091 1.90296 3.13076 3.12954 3.13901 3.13777 -0.00545 3.13343 -3.13192 0.00696 -0.00194 3.03006 3.12586 -0.12532 0.01093 -3.13915 -3.12789 0.00521 -0.00928 3.13466 3.14080 0.00156 0.00201 3.12852 3.14130 -0.01537 0.00369 -3.02833 -3.12414 0.12704 -1.58550 0.41875 2.73956 1.44762 -2.83133 -0.51051 -1.28614 2.97319 0.84011 2.95831 0.93445 -1.19863 0.72780 -1.29606 2.85404 2.63975 -1.67366 0.40678 -2.66205 1.67401 -0.42536 1.33846 -1.55363 -2.88625 0.50485 -0.68595 2.70515 3.00407 0.09677 -0.08690 3.07953 0.12349 -3.05783 0.18186 -2.92122 -3.01789 0.16222 -0.20196 2.91559 2.99757 -0.16806 0.03907 -3.11123 3.11928 -0.03101 1.05142 3.13337 -1.07029 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00007 -0.00001 0.00007 -0.00000 0.00006 -0.00002 0.00005 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00007 -0.00001 0.00007 -0.00000 0.00006 -0.00002 0.00005 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 2.62087 2.53478 2.06325 2.63140 2.06042 2.63471 2.06328 2.61771 2.05998 2.53485 2.06330 3.02370 3.33024 2.80129 2.79184 2.07733 2.07762 2.70255 2.07108 2.54064 2.41527 2.42114 2.76825 2.77545 2.61394 2.08284 2.08328 2.70610 2.70607 2.19039 2.19054 2.65538 2.08436 2.07248 2.08764 2.11512 2.16563 2.00235 2.07674 2.08644 2.12000 2.07765 2.10327 2.10224 2.07704 2.11997 2.08617 2.11547 2.16456 2.00306 2.10430 2.08695 2.08676 1.81907 1.92226 1.91423 1.87302 1.83591 2.07908 1.83137 1.78994 1.97012 1.93565 1.94902 1.97677 2.15016 2.06317 2.04405 2.03945 2.03877 2.02698 2.13029 2.12440 2.14412 2.09790 2.04052 2.14421 2.09919 2.03953 2.12368 2.12382 2.03566 2.03648 1.94265 1.87413 1.93915 1.90330 1.90091 1.90296 3.13076 3.12954 3.13901 3.13777 -0.00545 3.13343 -3.13192 0.00696 -0.00194 3.03006 3.12586 -0.12532 0.01093 -3.13915 -3.12790 0.00521 -0.00928 3.13466 3.14080 0.00156 0.00201 3.12852 3.14130 -0.01537 0.00368 -3.02832 -3.12414 0.12704 -1.58547 0.41877 2.73958 1.44764 -2.83130 -0.51050 -1.28615 2.97318 0.84009 2.95829 0.93444 -1.19865 0.72778 -1.29607 2.85402 2.63974 -1.67366 0.40678 -2.66204 1.67401 -0.42536 1.33853 -1.55363 -2.88618 0.50485 -0.68590 2.70513 3.00412 0.09674 -0.08690 3.07952 0.12350 -3.05783 0.18185 -2.92123 -3.01789 0.16221 -0.20195 2.91560 2.99758 -0.16805 0.03907 -3.11123 3.11928 -0.03101 1.05143 3.13337 -1.07029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000165 0.000036 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.420435e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 16 16 18 19 20 20 20 21 23 25 25 26 27 30 31 31 31 2 6 8 3 9 4 7 5 10 6 11 12 13 18 19 14 15 16 17 30 23 21 21 23 25 22 24 26 27 29 28 31 32 33 34 1.3869 1.3413 1.0918 1.3925 1.0903 1.3942 1.0918 1.3852 1.0901 1.3414 1.0918 1.6001 1.7623 1.4824 1.4774 1.0993 1.0994 1.4301 1.096 1.3444 1.2781 1.2812 1.4649 1.4687 1.3832 1.1022 1.1024 1.432 1.432 1.1591 1.1592 1.4052 1.103 1.0967 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 13 13 18 12 12 12 14 14 15 13 13 17 12 12 21 21 23 19 19 20 18 18 20 20 20 26 16 30 30 30 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 18 19 20 20 20 21 21 21 23 23 23 25 25 25 30 31 31 31 31 31 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 13 18 19 18 19 19 14 15 16 15 16 16 17 30 30 23 21 23 25 25 20 22 22 20 24 24 26 27 27 31 32 33 34 33 34 34 121.1874 124.0814 114.7261 118.9883 119.5442 121.4673 119.0403 120.5084 120.4495 119.0056 121.4652 119.529 121.2078 124.0201 114.7671 120.5677 119.5735 119.5625 104.2251 110.1371 109.6773 107.3159 105.1897 119.123 104.9299 102.5557 112.8784 110.9051 111.6709 113.2611 123.1944 118.2108 117.115 116.8519 116.8125 116.1373 122.0568 121.7192 122.8493 120.2007 116.9132 122.8543 120.2747 116.8566 121.6779 121.6857 116.6346 116.6816 111.3057 107.3797 111.1047 109.0511 108.9143 109.0318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 A56 A57 25 25 25 26 27 26 29 28 29 22 17 22 -1 -1 -2 179.3791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3092 179.8518 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 6 6 6 18 18 18 19 19 19 6 13 19 6 13 18 12 12 14 14 15 15 13 17 12 12 12 12 23 23 25 25 21 21 25 25 21 21 23 23 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 18 18 19 19 20 20 20 20 20 20 20 20 20 20 20 20 30 30 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 19 19 19 16 16 16 16 16 16 30 30 23 23 21 21 21 21 21 21 23 23 23 23 25 25 25 25 31 31 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 18 19 13 18 19 14 15 16 14 15 16 14 15 16 23 23 23 21 21 21 17 30 17 30 17 30 31 31 20 24 20 22 19 22 19 22 18 24 18 24 26 27 26 27 32 33 -0.3122 179.5324 -179.4458 0.3989 -0.1112 173.6096 179.0987 -7.1805 0.6264 -179.8601 -179.2152 0.2984 -0.5316 179.603 179.9545 0.0891 0.1154 179.251 179.9835 -0.8809 0.2112 -173.5103 -178.9998 7.2788 -90.8422 23.9925 156.9652 82.9423 -162.223 -29.2503 -73.6902 170.3514 48.1346 169.4985 53.5401 -68.6767 41.6997 -74.2588 163.5245 151.2465 -95.8937 23.3066 -152.524 95.914 -24.3713 76.6879 -89.0162 -165.37 28.9259 -39.3022 154.9936 172.1207 5.5443 -4.979 176.4439 7.0756 -175.201 10.4197 -167.3737 -172.9121 9.2944 -11.5714 167.0512 171.7482 -9.6292 2.2384 -178.2604 178.7218 -1.7769 60.2421 179.529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 380 A 359 A 359 616 380 73 72 1510.1301865158 34 34 34 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 -0.0267800671 0.000000 1.386907 0.000000 2.394657 1.392477 0.000000 2.741449 2.401606 1.394230 0.000000 2.329932 2.741895 2.394938 1.385230 0.000000 1.341349 2.376853 2.757259 2.375653 1.341385 0.000000 3.390820 2.162124 1.091841 2.163079 3.390383 3.849099 0.000000 1.091826 2.193784 3.413523 3.829978 3.280160 2.053403 4.336288 0.000000 2.145607 1.090328 2.170922 3.402796 3.831570 3.354593 2.515957 2.536764 0.000000 3.830915 3.402320 2.172292 1.090097 2.143749 3.353169 2.516588 4.918210 4.325792 0.000000 3.280487 3.830516 3.413648 2.191664 1.091849 2.053916 4.335354 4.106736 4.918950 2.533785 0.000000 2.545190 3.839823 4.352338 3.838207 2.545079 1.600076 5.443603 2.622587 4.688857 4.686557 2.623252 0.000000 3.406091 4.540253 4.987826 4.475262 3.324506 2.655514 6.011701 3.453008 5.327726 5.225755 3.311517 1.762294 0.000000 3.899358 4.859124 5.002635 4.245596 3.131330 2.925028 5.979084 4.206525 5.756494 4.801186 2.861563 2.304843 1.099276 0.000000 4.258792 5.489401 6.029721 5.514921 4.293365 3.545791 7.069617 4.094819 6.218206 6.257106 4.159461 2.270861 1.099427 1.810977 0.000000 3.178806 4.105577 4.713391 4.552127 3.724950 2.960764 5.634468 3.131617 4.695044 5.382923 4.057722 2.666575 1.430127 2.101131 2.120352 0.000000 3.429979 4.369986 5.229987 5.299875 4.528699 3.549324 6.115798 3.045034 4.740807 6.216079 4.969696 3.188171 2.227695 3.103600 2.549637 1.095968 0.000000 2.831534 4.211078 5.083813 4.895533 3.751819 2.528012 6.144429 2.321388 4.799534 5.854027 4.008905 1.482378 2.618821 3.502963 2.704673 3.161911 3.174751 0.000000 3.728025 4.877547 5.077652 4.216645 2.842221 2.516911 6.138688 3.974461 5.830397 4.814167 2.354008 1.477373 2.579276 2.610962 2.838776 3.832885 4.498077 2.551820 0.000000 4.988269 6.332469 6.926933 6.350943 5.012520 4.213513 8.009680 4.687537 7.056586 7.087705 4.733317 2.748129 3.638077 4.165602 3.169669 4.774239 4.971525 2.413996 2.413200 0.000000 4.733149 5.967905 6.279237 5.463141 4.100985 3.655632 7.345077 4.761917 6.851597 6.047082 3.582688 2.351968 3.306999 3.467351 3.132508 4.631506 5.136547 2.827927 1.281215 1.464892 0.000000 5.704922 6.870371 7.037223 6.085333 4.763645 4.551123 8.070233 5.814258 7.797228 6.519059 4.054614 3.377790 4.192973 4.145618 3.972388 5.578285 6.150198 3.922513 2.068099 2.195993 1.102190 0.000000 4.075151 5.442295 6.276126 5.983120 4.755535 3.657266 7.341392 3.531956 6.012748 6.877322 4.802960 2.354264 3.347082 4.173170 3.029702 4.116735 4.069335 1.278107 2.825583 1.468703 2.489691 3.471259 0.000000 4.735701 6.060662 7.033023 6.887626 5.729664 4.554214 8.064988 3.998555 6.476904 7.826622 5.858881 3.381765 4.251451 5.161376 3.834195 4.825513 4.549306 2.066300 3.919203 2.198941 3.469963 4.349966 1.102424 0.000000 6.338654 7.687961 8.302555 7.709596 6.365526 5.596442 9.382362 5.960028 8.374144 8.411334 6.010653 4.118867 4.812242 5.305948 4.139011 5.942915 6.050965 3.658680 3.662329 1.383237 2.492028 2.710188 2.491315 2.706923 0.000000 7.379630 8.689891 9.137255 8.369632 7.012717 6.466079 10.207529 7.141660 9.466218 8.932887 6.457551 5.017819 5.611442 5.869376 4.934326 6.884309 7.137956 4.869767 4.187991 2.458536 2.913238 2.552524 3.813572 4.133155 1.432007 0.000000 6.979963 8.340122 9.129942 8.705891 7.401939 6.462721 10.199479 6.400038 8.885480 9.497842 7.187636 5.015950 5.634868 6.303335 4.873083 6.556494 6.429572 4.178072 4.870148 2.458614 3.812554 4.135755 2.907999 2.543417 1.431988 2.437173 0.000000 7.646558 8.990195 9.891271 9.584896 8.319148 7.286319 10.943638 6.942651 9.427370 10.430797 8.193469 5.890167 6.449467 7.210993 5.657702 7.214080 6.928246 4.863255 5.915957 3.515504 4.923839 5.291732 3.634568 2.950852 2.591124 3.482510 1.159186 0.000000 8.300720 9.573563 9.904451 9.025782 7.683654 7.292637 10.958185 8.151291 10.403794 9.482544 7.004490 5.893973 6.413468 6.513525 5.754416 7.749817 8.091050 5.917770 4.877547 3.515844 3.642727 2.963759 4.925860 5.289377 2.591073 1.159107 3.481901 4.424033 0.000000 3.164629 3.659436 4.011301 3.925934 3.463136 3.067695 4.789590 3.459661 4.250520 4.655138 3.933006 3.397174 2.381306 2.537212 3.292738 1.344448 2.086106 4.140270 4.467970 5.856618 5.482352 6.365448 5.231545 5.988825 7.099256 7.970843 7.803504 8.497699 8.776361 0.000000 3.637504 3.778761 4.264698 4.586956 4.450586 4.001021 4.822597 3.805816 4.028670 5.325625 5.107704 4.533556 3.650965 3.931339 4.449757 2.340649 2.493021 5.001043 5.744164 6.971290 6.742696 7.678586 6.143398 6.746598 8.200178 9.177377 8.755121 9.330054 10.040918 1.405168 0.000000 4.576824 4.821751 5.366507 5.657725 5.428493 4.907002 5.905647 4.571346 4.988824 6.372675 5.994453 5.183335 4.041304 4.369394 4.635560 2.660827 2.563016 5.525629 6.392255 7.388368 7.279689 8.212685 6.559538 7.077700 8.521253 9.504373 8.976954 9.477067 10.369921 2.077832 1.102997 0.000000 4.090134 3.895448 4.073486 4.432807 4.591927 4.433937 4.425478 4.476945 4.131727 5.008130 5.266378 5.210528 4.403041 4.462948 5.295023 3.242241 3.560293 5.843076 6.305379 7.785646 7.402370 8.279861 7.026680 7.690094 9.056080 9.968352 9.697410 10.321777 10.781405 2.024329 1.096710 1.791388 0.000000 3.136483 3.206235 3.986886 4.581946 4.499499 3.846271 4.532067 3.139951 3.230235 5.449373 5.311755 4.493003 3.966533 4.453747 4.739084 2.666278 2.508113 4.700356 5.839751 6.894972 6.806067 7.810999 5.885742 6.375255 8.135100 9.225580 8.581963 9.081346 10.163610 2.076737 1.104733 1.796387 1.792589 0.000000 C14H13BN5O(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 0 264.99369999999993 AuxInfo=1/0/N:31,3,2,4,13,1,5,16,26,27,21,23,25,20,12,29,28,19,18,6,30/E:(3,4)(6,7)(9,10)(11,12)(16,17)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.4,16.1,17.1,18.2,19.2/rA:34nC3C3C3C3C3NHHHHHB4CHHC3HN2N2C3C3HC3HC3C2C2N1N1OCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s12;s12;;s19s20;s21;s18s20;s23;s20;s25;s25;s27;s26;s16;s30;s31;s31;s31;/rC:-2.3327,-.0962,1.3379;-3.6306,-.4593,1.6654;-4.2373,-1.4992,.9657;-3.5178,-2.1527,-.0338;-2.2242,-1.7409,-.3089;-1.6572,-.7316,.3688;-5.2589,-1.804,1.2014;-1.7755,.6991,1.8371;-4.152,.0704,2.463;-3.9518,-2.9759,-.6017;-1.5841,-2.2011,-1.0643;-.2228,-.185,-.0827;-.5801,.9373,-1.3937;-.8504,.2992,-2.247;.3905,1.4259,-1.5612;-1.6266,1.8564,-1.069;-1.4812,2.7252,-.4169;.3929,.5994,1.0141;.5514,-1.2769,-.7081;2.5144,-.1758,.1623;1.8278,-1.1976,-.6317;2.4612,-1.9386,-1.1462;1.6699,.6187,1.0638;2.1875,1.2313,1.8202;3.8875,-.0137,.121;4.7129,-.8075,-.7388;4.5542,.9634,.9281;5.081,1.7602,1.5848;5.3704,-1.4549,-1.4403;-2.8939,1.4973,-1.338;-3.9058,2.3436,-.8539;-3.8125,3.3599,-1.2722;-4.8669,1.9158,-1.1639;-3.8783,2.4063,.2487; 0.6553240 0.1640115 0.1546914 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 376 376 376 376 376 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -914.095592136539 -914.095592137 1 0.8199 9.048725945041e+02 -5.142245352934e+03 1.813173759845e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572565834 LenY= 1572420993 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. 0.8199 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10245 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.15D-14 1.00D-09 XBig12= 6.77D+02 1.96D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.15D-14 1.00D-09 XBig12= 6.50D+01 1.82D+00. 102 vectors produced by pass 2 Test12= 4.15D-14 1.00D-09 XBig12= 6.49D+00 6.98D-01. 102 vectors produced by pass 3 Test12= 4.15D-14 1.00D-09 XBig12= 2.32D-01 9.50D-02. 102 vectors produced by pass 4 Test12= 4.15D-14 1.00D-09 XBig12= 5.21D-03 1.23D-02. 102 vectors produced by pass 5 Test12= 4.15D-14 1.00D-09 XBig12= 7.59D-05 1.03D-03. 102 vectors produced by pass 6 Test12= 4.15D-14 1.00D-09 XBig12= 7.11D-07 8.17D-05. 86 vectors produced by pass 7 Test12= 4.15D-14 1.00D-09 XBig12= 6.54D-09 1.06D-05. 28 vectors produced by pass 8 Test12= 4.15D-14 1.00D-09 XBig12= 7.15D-11 6.21D-07. 3 vectors produced by pass 9 Test12= 4.15D-14 1.00D-09 XBig12= 6.57D-13 7.38D-08. 3 vectors produced by pass 10 Test12= 4.15D-14 1.00D-09 XBig12= 6.68D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 834 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 583.245 -70.858 195.892 47.481 4.229 158.974 400.044 -24.039 211.599 14.315 35.068 188.858 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 C C C C C N H H H H H B C H H C H N N C C H C H C C C N N O C H H H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 13 1 13 1 13 13 13 14 14 17 13 1 1 1 0.00593 -0.00261 0.00301 -0.00159 0.00263 -0.02041 -0.00026 -0.00022 0.00009 0.00002 -0.00023 0.04889 -0.06388 0.00439 0.00679 0.14228 -0.00916 -0.01594 -0.02315 -0.02337 0.01729 -0.00133 0.01266 -0.00098 0.04169 -0.02569 -0.02588 0.01994 0.01961 0.05614 -0.00448 0.00198 -0.00029 0.00171 6.66303 -2.93630 3.37891 -1.79165 2.95382 -6.59303 -1.15235 -1.00213 0.40506 0.07147 -1.02436 70.13306 -71.81645 19.60997 30.36945 159.95534 -40.95338 -5.15091 -7.48008 -26.27086 19.43986 -5.92867 14.23775 -4.39642 46.86358 -28.87601 -29.09209 6.44144 6.33468 -34.03012 -5.03779 8.86404 -1.31100 7.66202 2.37753 -1.04775 1.20568 -0.63930 1.05400 -2.35256 -0.41119 -0.35758 0.14453 0.02550 -0.36552 25.02522 -25.62589 6.99733 10.83657 57.07604 -14.61319 -1.83797 -2.66908 -9.37410 6.93662 -2.11550 5.08038 -1.56875 16.72209 -10.30368 -10.38078 2.29847 2.26037 -12.14279 -1.79761 3.16291 -0.46780 2.73400 2.22255 -0.97945 1.12708 -0.59763 0.98529 -2.19920 -0.38438 -0.33427 0.13511 0.02384 -0.34169 23.39387 -23.95539 6.54118 10.13016 53.35536 -13.66058 -1.71816 -2.49509 -8.76301 6.48444 -1.97759 4.74920 -1.46649 15.63201 -9.63200 -9.70408 2.14863 2.11302 -11.35123 -1.68043 2.95672 -0.43730 2.55577 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 -0.006661 0.002213 -0.005887 0.000662 -0.005535 -0.017865 0.001241 -0.004292 0.000074 -0.000105 -0.001069 -0.020729 0.059554 0.002693 0.006155 -0.374099 -0.046685 0.038559 0.051160 0.028490 -0.051013 -0.003117 -0.034688 -0.002135 -0.125767 0.010446 0.005847 -0.070600 -0.072814 -0.294121 0.009082 0.004381 0.007896 0.004375 -0.003062 -0.000940 0.003624 0.000750 0.006765 0.014250 -0.000294 0.000205 -0.000576 0.000892 0.002085 0.007348 -0.009281 0.003651 -0.003543 -0.068857 0.027786 0.010463 -0.039271 -0.011666 0.005523 0.003125 0.023930 0.000017 0.048081 -0.005847 0.002182 0.023400 0.032208 -0.037484 -0.002902 0.000826 -0.004032 -0.003464 0.009723 -0.001273 0.002263 -0.001413 -0.001230 0.003615 -0.000947 0.004087 0.000502 -0.000787 -0.001015 0.013381 -0.050273 -0.006344 -0.002613 0.442957 0.018899 -0.049022 -0.011889 -0.016824 0.045490 -0.000008 0.010758 0.002119 0.077685 -0.004599 -0.008030 0.047200 0.040606 0.331605 -0.006180 -0.005207 -0.003864 -0.000911 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 -0.005634 0.003895 -0.004774 0.001113 -0.004796 0.002687 0.001170 0.001078 0.000909 0.000806 -0.000583 -0.005102 -0.000081 -0.007922 -0.011322 0.062368 0.013893 -0.007397 0.022651 0.009682 0.004032 -0.003850 0.000127 0.000977 -0.031525 -0.011089 0.014148 -0.021602 -0.003737 0.020396 -0.006877 -0.007173 -0.001596 -0.003455 0.011476 -0.003638 0.005210 -0.000630 0.003867 -0.004058 -0.000618 0.000410 -0.001052 -0.000057 -0.000374 0.004287 -0.019501 -0.006867 -0.001863 -0.096386 0.003840 0.002488 -0.026100 -0.009677 -0.007813 -0.002624 -0.000057 0.002291 0.033900 -0.015203 0.008311 0.007421 0.021792 -0.061651 -0.003453 -0.000271 -0.000651 -0.005850 -0.016928 0.003357 -0.013102 0.000916 -0.010159 0.001502 -0.001199 -0.003258 -0.000831 -0.000064 0.000435 -0.034115 0.085463 0.002853 0.002898 -0.498177 0.024434 0.044551 0.072380 0.038087 -0.067261 0.002356 -0.047838 0.002118 -0.189878 0.030500 0.032708 -0.123102 -0.120160 -0.401502 0.002554 0.000238 -0.000472 0.002467 -0.3797 0.6796 0.6277 0.8526 0.5204 -0.0476 0.359 -0.517 0.777 -0.0155 -0.0107 0.0263 -2.086 -1.441 3.528 -0.744 -0.514 1.259 -0.696 -0.481 1.177 1 C 13 0.4841 -0.6145 0.6229 -0.0743 0.6805 0.729 0.8719 0.3992 -0.2838 -0.0074 0.0022 0.0052 -0.995 0.299 0.695 -0.355 0.107 0.248 -0.332 0.1 0.232 2 C 13 -0.1926 0.6373 0.7462 0.94 0.3381 -0.0461 -0.2817 0.6925 -0.6642 -0.0103 -0.0079 0.0181 -1.379 -1.055 2.433 -0.492 -0.376 0.868 -0.46 -0.352 0.812 3 C 13 0.3535 -0.4062 0.8426 0.6613 -0.5285 -0.5323 0.6616 0.7454 0.0818 -0.0021 3.0E-4 0.0018 -0.284 0.038 0.247 -0.101 0.013 0.088 -0.095 0.013 0.082 4 C 13 -0.4012 0.4195 0.8143 0.872 0.4472 0.1992 -0.2806 0.79 -0.5452 -0.0084 -0.0071 0.0155 -1.123 -0.954 2.077 -0.401 -0.341 0.741 -0.375 -0.318 0.693 5 C 13 0.9793 -0.0878 0.1827 -0.1908 -0.0956 0.977 0.0683 0.9915 0.1103 -0.0189 0.0043 0.0146 -0.728 0.164 0.563 -0.26 0.059 0.201 -0.243 0.055 0.188 6 N 14 -0.0893 0.641 0.7623 0.613 -0.5679 0.5494 0.785 0.5163 -0.3422 -0.0019 -4.0E-4 0.0023 -1.004 -0.212 1.216 -0.358 -0.076 0.434 -0.335 -0.071 0.406 7 H 1 0.9374 -0.3101 -0.1584 0.3478 0.8109 0.4706 -0.0175 -0.4963 0.868 -0.0047 -0.0012 0.0059 -2.517 -0.653 3.17 -0.898 -0.233 1.131 -0.84 -0.218 1.057 8 H 1 -0.5204 0.849 0.0917 0.6163 0.2991 0.7285 -0.5911 -0.4357 0.6788 -0.0012 -7.0E-4 0.002 -0.653 -0.389 1.041 -0.233 -0.139 0.372 -0.218 -0.13 0.347 9 H 1 0.0873 -0.0041 0.9962 0.869 -0.4885 -0.0782 0.487 0.8725 -0.0391 -8.0E-4 -6.0E-4 0.0013 -0.422 -0.295 0.717 -0.151 -0.105 0.256 -0.141 -0.098 0.239 10 H 1 0.7603 0.0459 0.648 -0.6223 -0.235 0.7467 -0.1865 0.9709 0.1501 -0.0014 -8.0E-4 0.0023 -0.759 -0.448 1.208 -0.271 -0.16 0.431 -0.253 -0.15 0.403 11 H 1 0.2971 0.7232 0.6234 0.9496 -0.1557 -0.2719 0.0996 -0.6728 0.7331 -0.0242 -0.0211 0.0453 -4.136 -3.616 7.752 -1.476 -1.29 2.766 -1.379 -1.206 2.586 12 B 11 0.0856 -0.6123 0.786 0.6632 0.6237 0.4137 0.7435 -0.4859 -0.4595 -0.119 0.0473 0.0717 -15.965 6.349 9.616 -5.697 2.266 3.431 -5.325 2.118 3.208 13 C 13 0.526 0.1276 0.8408 0.5028 0.7507 -0.4285 0.6859 -0.6482 -0.3307 -0.0102 -0.0033 0.0135 -5.446 -1.752 7.198 -1.943 -0.625 2.568 -1.817 -0.584 2.401 14 H 1 0.5251 0.8345 -0.1668 0.2459 0.0389 0.9685 0.8147 -0.5496 -0.1848 -0.0112 -0.003 0.0142 -6.0 -1.584 7.585 -2.141 -0.565 2.706 -2.001 -0.529 2.53 15 H 1 0.971 -0.2373 -0.0297 0.2169 0.8214 0.5275 -0.1008 -0.5187 0.849 -0.3864 -0.3723 0.7587 -51.85 -49.965 101.815 -18.501 -17.829 36.33 -17.295 -16.667 33.962 16 C 13 0.9835 -0.1804 0.0093 -0.1195 -0.6112 0.7824 0.1355 0.7706 0.6227 -0.0492 -8.0E-4 0.05 -26.249 -0.414 26.663 -9.366 -0.148 9.514 -8.756 -0.138 8.894 17 H 1 -0.0509 -0.4732 0.8795 0.5503 0.7216 0.4201 0.8334 -0.5054 -0.2237 -0.0731 0.0308 0.0424 -2.821 1.186 1.634 -1.006 0.423 0.583 -0.941 0.396 0.545 18 N 14 -0.2115 0.7477 -0.6295 0.3851 0.6557 0.6494 0.8983 -0.1051 -0.4266 -0.1066 0.0457 0.0609 -4.112 1.763 2.349 -1.467 0.629 0.838 -1.372 0.588 0.784 19 N 14 0.1623 -0.6744 0.7203 -0.066 0.7209 0.6899 0.9845 0.1595 -0.0725 -0.0547 0.0239 0.0308 -7.336 3.207 4.129 -2.618 1.144 1.473 -2.447 1.07 1.377 20 C 13 0.9787 0.1235 0.164 -0.1967 0.7931 0.5765 -0.0588 -0.5965 0.8005 -0.0518 -0.0444 0.0962 -6.953 -5.954 12.907 -2.481 -2.125 4.606 -2.319 -1.986 4.305 21 C 13 0.8981 0.3245 0.2967 -0.086 -0.532 0.8423 -0.4312 0.7821 0.4499 -0.0054 -0.0012 0.0066 -2.868 -0.656 3.523 -1.023 -0.234 1.257 -0.957 -0.219 1.175 22 H 1 0.9999 -0.0081 -0.0073 0.0108 0.6571 0.7538 0.0013 0.7538 -0.6571 -0.0347 -0.0309 0.0656 -4.655 -4.152 8.807 -1.661 -1.482 3.143 -1.553 -1.385 2.938 23 C 13 0.9196 -0.0214 -0.3924 -0.1681 0.8811 -0.442 0.3552 0.4724 0.8066 -0.0031 -0.0012 0.0044 -1.673 -0.658 2.331 -0.597 -0.235 0.832 -0.558 -0.219 0.777 24 H 1 0.9923 0.1044 -0.0661 -0.0315 0.7311 0.6815 0.1195 -0.6742 0.7288 -0.1313 -0.1276 0.2589 -17.625 -17.118 34.743 -6.289 -6.108 12.397 -5.879 -5.71 11.589 25 C 13 0.0666 -0.6984 0.7126 0.8244 0.4409 0.3549 -0.562 0.5639 0.6051 -0.0359 -0.002 0.0379 -4.819 -0.272 5.091 -1.72 -0.097 1.817 -1.607 -0.091 1.698 26 C 13 0.0754 -0.6623 0.7455 0.8912 -0.2905 -0.3483 0.4472 0.6907 0.5683 -0.0362 -0.002 0.0383 -4.864 -0.27 5.134 -1.736 -0.096 1.832 -1.622 -0.09 1.712 27 C 13 0.451 0.6842 0.5731 0.8883 -0.282 -0.3625 0.0864 -0.6725 0.735 -0.0939 -0.0668 0.1607 -3.623 -2.575 6.198 -1.293 -0.919 2.212 -1.209 -0.859 2.068 28 N 14 -0.5643 0.5644 0.6026 0.8218 0.4539 0.3445 0.0791 -0.6895 0.7199 -0.0923 -0.0657 0.1581 -3.562 -2.536 6.097 -1.271 -0.905 2.176 -1.188 -0.846 2.034 29 N 14 0.7452 0.5316 0.4025 0.663 -0.6548 -0.3627 -0.0707 -0.5372 0.8405 -0.3129 -0.2805 0.5934 22.639 20.299 -42.938 8.078 7.243 -15.321 7.552 6.771 -14.323 30 O 17 -0.0385 -0.5214 0.8525 0.4637 0.7463 0.4774 0.8851 -0.4137 -0.213 -0.0076 -0.0055 0.0131 -1.018 -0.744 1.762 -0.363 -0.265 0.629 -0.34 -0.248 0.588 31 C 13 -0.0109 -0.0522 0.9986 0.6164 0.786 0.0478 0.7873 -0.6161 -0.0237 -0.0052 -0.0048 0.01 -2.783 -2.553 5.337 -0.993 -0.911 1.904 -0.928 -0.852 1.78 32 H 1 0.1319 0.7965 0.59 -0.0368 -0.5909 0.8059 0.9906 -0.128 -0.0487 -0.0046 -0.0035 0.0081 -2.479 -1.861 4.34 -0.884 -0.664 1.549 -0.827 -0.621 1.448 33 H 1 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT8074.200S 2024-06-27T17:05:48.000 -19.31644 -14.54126 -14.44284 -14.44241 -14.42043 -14.41891 -10.39132 -10.39123 -10.37609 -10.37351 -10.36819 -10.36785 -10.36182 -10.36031 -10.34636 -10.34382 -10.34233 -10.33926 -10.33874 -10.29854 -6.86582 -1.19154 -1.12096 -1.02530 -1.00187 -0.98996 -0.96280 -0.95854 -0.92157 -0.91484 -0.88326 -0.80858 -0.79227 -0.78732 -0.77620 -0.72554 -0.71137 -0.69582 -0.65462 -0.64919 -0.63062 -0.62506 -0.61391 -0.60253 -0.59835 -0.58685 -0.57946 -0.57095 -0.55968 -0.54331 -0.51880 -0.51570 -0.50302 -0.49929 -0.49411 -0.48290 -0.47948 -0.46394 -0.45127 -0.44981 -0.44554 -0.44231 -0.43175 -0.43063 -0.42807 -0.41370 -0.39935 -0.39412 -0.38849 -0.36947 -0.32806 -0.30404 -0.21604 -0.04732 -0.02123 0.00405 0.05541 0.08767 0.10592 0.12622 0.12785 0.12911 0.14347 0.15031 0.16006 0.16210 0.16795 0.17746 0.18573 0.18830 0.19242 0.20417 0.20574 0.20860 0.21912 0.22643 0.23047 0.24242 0.25892 0.26795 0.29088 0.30721 0.31461 0.31965 0.32623 0.32731 0.32996 0.33881 0.36248 0.36704 0.37321 0.39180 0.40154 0.41250 0.42241 0.43526 0.44214 0.45851 0.46530 0.47822 0.48290 0.49229 0.50845 0.51436 0.52728 0.53072 0.53322 0.53978 0.54121 0.54904 0.56449 0.56904 0.57676 0.58412 0.59383 0.59852 0.60603 0.61880 0.62207 0.63333 0.64095 0.65795 0.66941 0.67926 0.68115 0.68345 0.69245 0.69882 0.69997 0.70622 0.71032 0.71936 0.72269 0.72339 0.73487 0.73882 0.74609 0.74854 0.75403 0.75858 0.76467 0.76814 0.77315 0.77702 0.78479 0.78966 0.79161 0.80299 0.80739 0.81445 0.82371 0.83360 0.83927 0.84582 0.86201 0.87827 0.90526 0.91208 0.94025 0.95335 0.95674 0.97110 0.98492 0.99470 0.99747 1.00786 1.02110 1.03475 1.04138 1.05397 1.07676 1.08441 1.10436 1.11644 1.12549 1.14177 1.15438 1.16992 1.17717 1.17916 1.19448 1.20099 1.21101 1.24459 1.25786 1.27064 1.27642 1.28372 1.29042 1.29251 1.30625 1.31938 1.32049 1.34391 1.35305 1.37626 1.39069 1.41171 1.42870 1.43627 1.43778 1.45263 1.46859 1.48784 1.49376 1.50356 1.52490 1.54676 1.56489 1.57314 1.60260 1.63835 1.65461 1.66943 1.68273 1.69362 1.70284 1.70542 1.72255 1.74217 1.74285 1.74424 1.76841 1.77146 1.77640 1.78674 1.79313 1.80442 1.80615 1.81580 1.82711 1.82926 1.83555 1.83571 1.84436 1.85476 1.87561 1.89282 1.92578 1.93164 1.93649 1.94024 1.94728 1.95307 1.96608 1.97458 1.98188 1.99051 2.00129 2.00900 2.01796 2.02369 2.02920 2.04108 2.05532 2.06952 2.08077 2.08980 2.12379 2.14372 2.14833 2.15451 2.16408 2.17180 2.19109 2.19589 2.23085 2.24345 2.25798 2.28170 2.29763 2.31234 2.34395 2.34672 2.35107 2.36014 2.36151 2.37156 2.37301 2.38225 2.38703 2.42768 2.44238 2.45234 2.46125 2.47537 2.48399 2.48659 2.50859 2.54034 2.58505 2.59114 2.62203 2.62607 2.65087 2.67655 2.68628 2.71308 2.71866 2.72473 2.75394 2.75617 2.76363 2.80460 2.81571 2.82319 2.84782 2.85861 2.89079 2.90256 2.94382 2.95259 2.95874 2.97250 2.97652 2.98071 3.01549 3.01599 3.02616 3.05662 3.05813 3.08190 3.12519 3.15865 3.16507 3.17315 3.17728 3.21527 3.26064 3.27879 3.31676 3.36218 3.43079 3.48131 3.52743 3.60363 3.62179 3.67502 3.72337 -19.31323 -14.54160 -14.44135 -14.44095 -14.42113 -14.41987 -10.39107 -10.39104 -10.37621 -10.37332 -10.36498 -10.36193 -10.36035 -10.36003 -10.34561 -10.34322 -10.34272 -10.33998 -10.33945 -10.30056 -6.86463 -1.18264 -1.12105 -1.02490 -0.99950 -0.98743 -0.96376 -0.95830 -0.91785 -0.91451 -0.87402 -0.80639 -0.78974 -0.78717 -0.77554 -0.72376 -0.70754 -0.68892 -0.65342 -0.64742 -0.63023 -0.61967 -0.61291 -0.60196 -0.59173 -0.58285 -0.57594 -0.56997 -0.55725 -0.54255 -0.51776 -0.51124 -0.50276 -0.49490 -0.49312 -0.47821 -0.47345 -0.46359 -0.44731 -0.44284 -0.44054 -0.43614 -0.43107 -0.42432 -0.42157 -0.41254 -0.39997 -0.39342 -0.38255 -0.36943 -0.31445 -0.30515 -0.04294 -0.02543 0.00169 0.03885 0.06275 0.08848 0.10607 0.12655 0.13271 0.13563 0.14391 0.15065 0.16108 0.16325 0.16895 0.17803 0.18733 0.18944 0.19543 0.20487 0.20869 0.21066 0.22056 0.22704 0.23147 0.24543 0.25937 0.27427 0.29190 0.30749 0.31547 0.32084 0.32678 0.32911 0.33446 0.34096 0.36461 0.36831 0.37432 0.39595 0.40265 0.41631 0.42429 0.43558 0.44501 0.45936 0.46876 0.47883 0.48488 0.49323 0.50917 0.51916 0.52865 0.53346 0.53473 0.54153 0.54229 0.55040 0.56748 0.56994 0.57884 0.58565 0.59787 0.60177 0.60730 0.61998 0.63187 0.63437 0.64261 0.65923 0.67128 0.67968 0.68225 0.68464 0.69282 0.69941 0.70125 0.70746 0.71179 0.71990 0.72302 0.72404 0.73654 0.74171 0.74736 0.74882 0.75422 0.75962 0.76513 0.76921 0.77420 0.77861 0.78430 0.79020 0.79216 0.80340 0.80789 0.81589 0.82491 0.83449 0.84014 0.84642 0.86488 0.88037 0.90663 0.91440 0.94125 0.95686 0.96123 0.97274 0.98799 0.99621 1.00007 1.00787 1.02216 1.03507 1.04197 1.05445 1.07846 1.08547 1.10653 1.11850 1.12774 1.14262 1.15528 1.17124 1.17811 1.17900 1.19611 1.20226 1.21215 1.24514 1.25871 1.27200 1.27732 1.28560 1.29171 1.29346 1.30718 1.32062 1.32286 1.34521 1.35457 1.37882 1.39316 1.41414 1.43036 1.43814 1.44228 1.45513 1.47154 1.48920 1.49661 1.50699 1.52783 1.54857 1.56973 1.57352 1.60524 1.63982 1.65932 1.66986 1.68352 1.69274 1.70324 1.70385 1.72277 1.74252 1.74316 1.74405 1.76890 1.77185 1.77705 1.78732 1.79350 1.80476 1.80710 1.81681 1.82824 1.83023 1.83631 1.83737 1.84510 1.85617 1.87568 1.89438 1.92809 1.93269 1.93761 1.94254 1.94883 1.95530 1.97000 1.97877 1.98394 1.99863 2.00380 2.01180 2.02004 2.02425 2.03391 2.04794 2.05840 2.07221 2.08168 2.09355 2.12699 2.15083 2.15919 2.16117 2.16559 2.17817 2.19136 2.19851 2.23549 2.24500 2.26052 2.28275 2.30107 2.31582 2.34724 2.34873 2.35590 2.36177 2.36612 2.37629 2.37684 2.38366 2.38906 2.42826 2.44313 2.45347 2.46209 2.47599 2.48470 2.48886 2.51074 2.54356 2.58535 2.59214 2.62233 2.62657 2.65205 2.67899 2.68716 2.71374 2.71897 2.72613 2.75404 2.75626 2.76391 2.80493 2.81606 2.82325 2.84797 2.86235 2.89194 2.90286 2.94426 2.95392 2.96280 2.97465 2.98318 2.98624 3.01593 3.01649 3.02606 3.05659 3.06210 3.08411 3.12892 3.16186 3.16668 3.17688 3.18517 3.21569 3.26172 3.27859 3.31793 3.36259 3.43098 3.48749 3.52829 3.60474 3.62670 3.67652 3.72343 2-A. -5.74911712e+00 -1.08330279e-01 4.58904227e-01 5.83245473e+02 -7.08579451e+01 1.95891511e+02 4.74812661e+01 4.22903496e+00 1.58973567e+02 -498.2078 -4.1123 -1.1497 -0.0006 -0.0002 0.0004 3.5034 27.1256 36.0134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -498.2078 27.1190 36.0010 44.5937 67.7473 72.2481 91.8440 102.5473 116.3382 131.1449 149.9907 161.8967 195.8912 203.6294 230.1176 251.9009 265.5924 313.5792 320.2879 336.8252 415.0345 419.0259 433.2000 448.8400 482.3967 494.7971 509.6829 521.7890 528.5930 573.0197 584.0116 617.1842 651.1245 661.1417 667.9430 698.6033 718.3864 723.8361 797.3159 816.9026 907.9332 911.5858 947.9065 961.0788 978.1479 997.6920 1012.8928 1020.9853 1045.8823 1051.5263 1059.6773 1068.2050 1087.7844 1101.2002 1120.9953 1143.6931 1146.8925 1172.5497 1174.3847 1180.6779 1221.5535 1227.7464 1233.4265 1302.1413 1346.2620 1364.6521 1369.9047 1405.8518 1410.4788 1419.7432 1465.2950 1474.7344 1483.0795 1511.9933 1528.6772 1539.9514 1558.0610 1643.5556 1671.6503 1695.0358 1716.5347 2368.7543 2378.0391 3019.4159 3081.4833 3102.1442 3105.4839 3107.7886 3169.4054 3182.5377 3183.3550 3223.6986 3237.3830 3241.5651 3247.2492 3252.5853 7.2010 6.4437 4.7907 5.8417 4.8240 4.3088 6.6948 3.2690 1.9396 7.2038 7.1782 6.6239 2.2160 2.7321 6.3076 7.8200 2.9820 6.0506 3.3433 2.9157 2.8849 5.6942 5.1926 6.1753 5.4188 5.8342 3.3738 6.2477 2.9237 2.2908 8.9340 12.1785 6.5270 6.6554 6.3587 4.2529 1.7380 4.5108 1.6430 1.8599 1.4713 2.7072 4.1994 1.4052 2.7819 2.6069 1.4002 2.7217 1.3983 1.4126 3.5811 1.7456 2.4339 1.7690 2.6670 2.3968 2.5207 1.2652 1.4074 1.2935 5.5872 1.2405 1.6053 1.8350 2.9355 3.2040 1.6422 1.2684 1.3736 1.7212 1.2349 1.0397 1.0450 2.5497 2.3006 2.2929 4.9224 9.7451 6.9427 8.8909 6.0253 12.6773 12.6630 1.0358 1.0591 1.0904 1.0908 1.1060 1.1075 1.0974 1.0968 1.0903 1.0918 1.0949 1.0990 1.1016 1.0531 0.0028 0.0037 0.0068 0.0130 0.0133 0.0333 0.0203 0.0155 0.0730 0.0951 0.1023 0.0501 0.0667 0.1968 0.2924 0.1239 0.3505 0.2021 0.1949 0.2928 0.5891 0.5741 0.7330 0.7430 0.8416 0.5164 1.0022 0.4813 0.4432 1.7953 2.7332 1.6304 1.7140 1.6715 1.2229 0.5285 1.3924 0.6154 0.7313 0.7146 1.3255 2.2232 0.7647 1.5682 1.5288 0.8464 1.6716 0.9012 0.9202 2.3692 1.1736 1.6968 1.2639 1.9746 1.8471 1.9535 1.0249 1.1436 1.0624 4.9121 1.1017 1.4389 1.8332 3.1347 3.5155 1.8158 1.4771 1.6100 2.0441 1.5622 1.3323 1.3542 3.4344 3.1676 3.2037 7.0403 15.5098 11.4307 15.0507 10.4600 41.9099 42.1916 5.5638 5.9253 6.1822 6.1983 6.2936 6.5549 6.5489 6.5484 6.6758 6.7418 6.7784 6.8277 6.8664 8151.7944 0.7462 0.5837 0.1328 0.2316 1.7687 0.2816 4.8028 5.0707 11.9501 9.7968 3.2595 20.7172 9.0751 24.0190 26.0748 6.7799 17.2304 5.7036 62.1125 0.4908 8.1195 16.2318 0.5664 4.8917 0.5869 17.4244 3.5005 42.1547 131.0539 12.1416 2.1873 49.2429 36.0539 0.4360 106.9926 27.0658 36.9713 109.9437 15.0773 82.1974 298.4901 19.9678 0.2700 20.2008 3.5179 7.4114 24.9580 2.5794 6.5836 24.8179 355.5473 15.4981 62.3360 189.3662 126.6993 298.7920 22.2906 17.2427 1.7502 10.1344 5.9395 38.2867 953.2270 7.1297 32.6909 10.5003 36.0295 58.9389 17.6847 17.3706 8.1470 116.6966 60.5512 44.3989 13.8667 1072.3986 12.2645 10.5244 193.7557 28.9149 32.6798 536.8241 266.0247 21.6652 22.2815 33.8389 39.3174 4.0976 41.5758 114.0678 0.8318 6.4938 4.5672 1.9523 3.3291 -0.02 -0.01 0.02 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.04 0.01 -0.01 -0.00 -0.02 0.01 0.04 -0.04 0.02 -0.00 -0.03 0.03 -0.01 -0.01 0.01 0.06 -0.01 0.05 0.13 -0.28 0.37 -0.11 0.31 -0.30 0.02 -0.20 0.09 0.11 0.01 0.35 0.01 -0.23 0.01 0.13 0.02 -0.34 -0.07 -0.02 -0.00 -0.11 0.05 0.01 -0.08 -0.01 -0.00 0.01 0.14 0.03 -0.04 0.19 -0.10 0.04 -0.03 -0.11 0.01 0.08 -0.18 0.11 -0.01 0.02 0.03 0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.01 0.08 0.05 -0.03 0.00 0.02 0.03 -0.02 0.00 0.01 0.06 -0.05 -0.01 0.02 -0.04 0.01 -0.07 -0.02 -0.02 -0.10 0.03 -0.09 -0.09 0.02 -0.09 -0.05 -0.03 -0.03 -0.02 -0.07 0.03 -0.03 -0.07 0.03 -0.11 0.06 -0.14 -0.07 -0.02 -0.02 -0.13 0.07 -0.13 -0.04 -0.04 -0.03 0.01 -0.11 0.08 -0.00 -0.11 0.09 0.08 -0.11 0.07 0.04 -0.09 0.07 0.12 -0.18 0.08 0.15 -0.02 0.05 0.20 -0.04 0.06 -0.02 -0.12 0.11 0.00 -0.13 0.12 -0.01 -0.05 0.05 0.00 -0.10 0.10 0.01 -0.11 0.12 -0.02 -0.09 0.09 -0.02 -0.10 0.10 -0.03 0.04 -0.03 -0.03 0.10 -0.08 -0.05 0.11 -0.10 -0.07 0.17 -0.15 -0.03 0.14 -0.13 0.13 0.09 0.00 0.19 0.18 -0.02 0.30 0.18 -0.01 0.16 0.27 -0.06 0.15 0.17 -0.02 -0.02 -0.01 -0.07 0.01 -0.07 -0.02 0.06 -0.15 0.06 0.07 -0.17 0.08 0.04 -0.10 0.03 -0.01 -0.03 -0.05 0.08 -0.20 0.10 -0.06 0.05 -0.13 -0.01 -0.05 -0.04 0.11 -0.23 0.14 0.05 -0.11 0.04 -0.03 0.01 -0.08 -0.06 -0.03 -0.09 -0.17 -0.04 -0.05 -0.04 -0.10 -0.18 0.03 0.05 -0.04 0.15 0.05 -0.06 -0.04 0.05 -0.10 -0.01 0.00 -0.05 -0.02 0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.00 -0.04 0.05 -0.08 -0.05 0.09 -0.10 -0.02 -0.00 0.01 0.01 -0.06 0.09 -0.04 0.02 -0.00 -0.06 0.05 -0.02 0.03 -0.11 0.16 -0.02 0.16 0.06 0.09 0.24 0.14 0.15 0.24 0.15 0.03 0.33 0.21 0.18 0.23 0.14 -0.05 0.10 -0.07 -0.03 0.06 -0.03 0.04 -0.07 0.11 0.08 -0.16 0.20 0.06 -0.11 0.15 -0.00 0.01 0.02 0.06 -0.10 0.15 -0.09 0.18 -0.16 -0.06 0.14 -0.10 0.14 -0.26 0.31 0.09 -0.17 0.21 -0.01 0.01 0.00 0.00 0.02 0.01 0.02 0.02 -0.00 0.01 0.01 0.03 -0.00 0.02 -0.03 -0.03 0.02 -0.02 -0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.00 -0.00 -0.01 0.03 -0.03 -0.02 0.04 -0.06 -0.01 -0.02 0.02 -0.00 -0.05 0.04 -0.01 -0.01 -0.00 -0.03 0.08 -0.10 0.01 -0.10 0.10 0.03 -0.20 0.20 -0.05 0.16 -0.19 0.01 0.06 -0.12 -0.01 0.08 -0.19 0.06 0.08 -0.17 0.01 0.11 -0.28 -0.10 0.06 -0.19 0.06 -0.01 0.03 0.05 0.05 0.06 -0.03 0.11 0.05 -0.09 0.10 0.01 -0.08 0.03 -0.02 -0.00 -0.01 -0.01 -0.04 0.16 0.07 0.11 -0.04 0.02 0.10 0.06 0.09 -0.15 0.13 -0.00 -0.13 0.02 -0.05 -0.00 -0.05 -0.06 -0.02 -0.17 -0.15 -0.11 -0.24 -0.07 -0.01 -0.23 -0.27 0.05 -0.08 -0.15 0.16 -0.03 -0.24 -0.02 0.03 -0.11 0.02 -0.08 0.02 -0.00 -0.01 -0.02 0.02 -0.05 0.01 0.03 -0.06 0.05 -0.02 0.03 -0.08 -0.04 0.07 -0.10 -0.01 0.02 0.01 0.03 0.09 -0.02 -0.05 -0.02 0.09 -0.09 -0.07 0.18 0.07 0.18 -0.07 -0.00 -0.08 0.07 0.10 0.00 0.14 0.06 -0.05 0.01 0.04 -0.01 0.35 0.28 0.13 0.13 0.06 -0.10 0.12 0.11 -0.18 0.22 0.06 -0.11 0.16 -0.04 0.04 -0.01 -0.08 0.11 -0.10 -0.03 0.03 -0.02 0.10 -0.18 0.25 0.10 -0.15 0.16 0.18 -0.29 0.35 -0.08 0.10 -0.07 -0.15 0.20 -0.21 -0.02 0.02 -0.02 0.06 0.02 -0.02 0.09 0.05 -0.05 0.08 0.01 0.03 0.06 0.04 -0.05 0.04 0.01 -0.00 -0.02 -0.00 0.00 -0.03 0.00 -0.00 -0.03 -0.02 0.02 -0.03 -0.02 0.01 -0.03 -0.03 0.03 -0.03 -0.02 0.02 -0.03 -0.04 0.04 -0.03 -0.01 0.01 -0.03 0.01 0.00 -0.05 0.01 0.00 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.07 0.07 -0.14 0.06 0.05 -0.16 0.13 0.09 -0.05 0.07 0.11 -0.29 -0.04 -0.05 -0.15 0.06 0.04 -0.02 0.04 0.12 0.02 -0.02 0.12 0.08 -0.06 0.03 0.10 -0.05 -0.04 0.06 0.01 -0.04 -0.00 -0.03 0.18 0.11 0.11 0.03 -0.06 0.08 0.19 0.00 -0.11 0.02 0.15 -0.08 -0.10 0.06 0.01 -0.06 -0.03 -0.01 0.07 0.07 0.02 0.14 0.00 -0.02 0.10 0.15 -0.04 0.01 0.13 -0.09 -0.05 0.22 0.04 -0.16 0.02 -0.01 -0.01 -0.15 0.02 -0.09 -0.10 -0.00 -0.02 -0.17 -0.01 0.03 -0.26 0.04 -0.16 -0.02 0.05 -0.23 0.02 0.01 -0.05 -0.06 0.14 -0.00 0.02 -0.11 0.01 -0.02 -0.27 0.09 0.02 0.31 0.05 0.14 -0.02 0.05 -0.04 -0.06 0.00 -0.05 0.01 0.06 0.09 -0.03 0.06 -0.23 -0.20 -0.14 -0.04 0.02 -0.09 0.08 0.00 -0.05 0.03 -0.03 0.02 -0.04 -0.03 0.03 -0.05 -0.01 -0.01 0.00 0.02 -0.06 0.06 -0.05 0.06 -0.09 0.04 -0.12 0.12 0.00 -0.07 0.04 -0.06 0.08 -0.11 -0.01 0.00 -0.01 0.00 -0.04 0.04 -0.10 -0.07 0.04 -0.13 -0.09 0.06 -0.11 -0.07 -0.02 -0.08 -0.05 0.04 -0.04 -0.02 0.00 0.01 -0.01 0.01 0.02 -0.01 0.01 0.02 0.04 -0.04 0.02 0.03 -0.03 0.03 0.05 -0.05 0.02 0.04 -0.04 0.02 0.07 -0.06 0.02 0.03 -0.02 0.04 0.01 0.00 0.05 -0.00 -0.01 0.10 -0.05 0.01 0.08 0.01 0.04 -0.10 -0.02 0.08 -0.04 0.20 -0.19 0.03 0.06 -0.52 -0.07 0.17 -0.06 -0.05 0.56 -0.21 0.00 -0.03 0.03 -0.01 -0.00 0.01 -0.03 0.03 -0.02 -0.03 0.02 -0.01 -0.01 -0.02 0.01 0.00 -0.04 0.03 -0.04 0.06 -0.05 0.02 -0.05 0.04 -0.01 0.00 0.00 -0.04 0.04 -0.03 -0.02 -0.03 0.02 -0.01 -0.02 0.00 -0.05 -0.06 0.01 -0.08 -0.05 0.01 -0.05 -0.08 -0.03 -0.03 -0.03 0.02 -0.02 -0.08 0.07 -0.01 0.02 -0.02 0.01 -0.03 0.03 0.00 0.03 -0.01 0.01 -0.00 0.02 0.02 -0.01 0.03 -0.01 0.04 -0.03 -0.01 0.07 -0.05 0.00 0.02 -0.01 0.01 0.02 0.01 0.03 0.00 -0.00 0.11 -0.05 -0.01 0.05 0.03 0.03 -0.03 0.08 -0.13 -0.02 -0.01 0.06 0.20 0.17 0.54 -0.01 0.26 -0.33 -0.23 -0.52 0.09 -0.11 0.05 -0.06 -0.07 -0.02 0.02 -0.04 -0.09 0.08 -0.05 -0.04 0.04 -0.09 0.04 -0.04 -0.11 0.07 -0.07 0.00 -0.16 0.15 -0.13 0.08 -0.08 -0.06 -0.04 0.03 -0.03 -0.08 0.08 -0.10 0.05 -0.05 -0.06 0.03 -0.02 0.04 0.07 -0.04 0.07 0.06 -0.04 0.05 0.06 0.02 0.03 0.06 -0.07 0.02 0.10 -0.12 -0.06 -0.02 0.02 -0.07 0.01 -0.01 -0.05 -0.06 0.05 -0.07 -0.03 0.03 -0.08 -0.05 0.04 -0.06 -0.07 0.05 -0.06 -0.11 0.09 -0.05 -0.05 0.04 0.04 0.04 0.05 0.04 -0.05 -0.04 0.32 -0.09 -0.21 0.32 0.24 0.12 0.03 -0.02 0.02 0.01 -0.05 0.03 -0.20 -0.13 -0.19 0.01 -0.24 0.30 0.20 0.18 0.02 -0.06 -0.03 0.02 -0.07 -0.01 0.02 -0.08 -0.01 0.03 -0.09 -0.03 0.04 -0.08 -0.04 0.03 -0.06 -0.04 0.02 -0.09 0.01 0.03 -0.06 -0.03 0.01 -0.06 0.01 0.01 -0.09 -0.03 0.05 -0.09 -0.05 0.03 -0.04 -0.04 0.02 0.15 -0.04 0.09 0.16 0.05 0.02 0.18 -0.08 0.15 0.16 0.02 0.04 0.10 -0.07 0.17 -0.04 -0.07 0.06 -0.01 -0.01 -0.01 -0.05 0.21 -0.20 -0.02 0.15 -0.17 0.01 0.23 -0.24 -0.04 0.09 -0.08 -0.03 0.10 -0.10 -0.06 0.22 -0.19 -0.04 0.07 -0.05 -0.01 0.08 -0.05 0.08 -0.13 0.13 -0.02 -0.14 0.18 0.18 -0.05 0.01 0.13 -0.11 -0.00 -0.01 -0.14 -0.10 0.15 -0.24 0.11 0.20 -0.00 -0.01 -0.12 0.02 0.09 -0.12 -0.09 -0.01 -0.00 -0.10 -0.10 0.10 -0.01 -0.08 0.09 0.09 0.04 -0.02 0.10 0.11 0.00 -0.18 -0.18 -0.21 0.05 0.16 -0.21 -0.17 -0.02 0.20 -0.01 -0.15 0.18 0.16 0.07 -0.01 0.10 0.10 0.02 0.01 0.05 0.01 -0.02 0.07 0.03 -0.01 0.02 0.02 0.04 -0.01 0.01 0.05 -0.02 0.07 0.16 0.01 -0.09 -0.01 0.18 -0.00 -0.02 -0.08 -0.08 -0.07 0.08 -0.15 -0.17 0.14 0.08 0.12 -0.10 0.16 0.18 -0.21 0.00 -0.07 -0.15 0.06 -0.07 -0.11 -0.05 -0.09 -0.10 -0.23 -0.09 0.05 0.24 0.02 -0.01 0.03 0.00 -0.00 0.01 -0.03 0.00 -0.01 -0.02 0.03 0.02 -0.04 -0.03 -0.02 -0.06 0.00 -0.02 0.04 -0.06 0.00 0.01 -0.01 0.01 -0.02 0.03 -0.01 -0.01 0.01 -0.03 0.02 -0.04 -0.03 0.03 -0.06 0.04 -0.06 0.09 -0.02 0.06 -0.09 0.02 0.01 -0.00 -0.01 -0.03 0.03 -0.04 0.03 -0.06 0.00 -0.01 -0.02 0.04 0.04 -0.01 0.04 0.06 -0.03 0.03 0.06 0.03 0.02 -0.03 0.08 0.02 -0.03 0.07 -0.02 0.03 -0.04 -0.01 -0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.02 0.03 -0.00 -0.04 0.05 -0.01 0.04 -0.04 -0.02 0.08 -0.07 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.02 -0.00 0.03 -0.12 0.19 0.02 0.01 -0.06 0.43 0.07 0.18 0.05 0.30 -0.55 -0.42 -0.21 -0.04 0.03 -0.02 -0.05 0.04 0.01 -0.01 0.00 0.01 0.02 -0.04 -0.01 0.01 -0.03 -0.04 -0.03 0.00 -0.04 -0.05 0.00 0.03 0.06 0.06 -0.02 -0.07 0.07 0.03 -0.00 -0.07 -0.01 0.03 -0.06 -0.06 -0.04 0.01 -0.05 -0.04 0.02 0.07 0.04 0.03 0.20 -0.06 0.03 0.09 0.14 0.00 -0.01 0.20 -0.05 -0.20 0.47 -0.02 0.06 -0.10 0.01 -0.08 0.05 -0.00 -0.00 0.00 0.02 -0.09 0.10 0.03 -0.16 0.22 -0.02 0.10 -0.11 -0.04 0.23 -0.21 0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.01 0.03 -0.03 0.04 0.08 -0.04 -0.04 -0.03 -0.02 -0.30 -0.08 -0.21 -0.01 -0.27 0.21 0.12 0.17 -0.03 0.03 -0.11 0.15 -0.03 -0.03 0.03 -0.07 0.08 -0.10 0.01 -0.01 0.01 0.06 -0.10 0.14 0.04 -0.08 0.13 -0.15 0.21 -0.27 0.03 -0.14 0.20 -0.06 -0.01 -0.01 0.01 0.02 -0.03 0.09 -0.12 0.18 -0.04 0.04 -0.03 0.06 -0.01 0.00 0.02 0.06 -0.03 0.09 -0.07 0.01 0.10 0.03 0.03 0.07 -0.07 0.17 -0.04 0.13 -0.08 -0.05 0.10 -0.14 -0.06 -0.01 0.00 -0.06 0.11 -0.16 -0.05 0.21 -0.29 -0.05 0.10 -0.08 -0.03 0.18 -0.15 -0.05 -0.18 0.19 -0.04 -0.09 0.11 -0.04 -0.12 0.10 -0.01 0.07 -0.15 -0.02 0.13 -0.07 0.12 -0.03 0.02 0.09 -0.05 -0.04 0.10 -0.05 -0.02 0.11 -0.06 -0.11 0.01 -0.06 -0.04 -0.21 0.00 -0.04 -0.20 -0.05 0.02 -0.18 -0.12 0.10 -0.19 -0.04 0.04 -0.21 0.03 -0.02 -0.15 0.01 -0.02 -0.14 -0.21 0.19 -0.26 0.04 -0.04 -0.18 -0.05 0.03 -0.17 -0.05 0.04 -0.26 0.04 -0.06 0.02 0.02 -0.01 -0.00 -0.06 0.05 -0.05 -0.05 0.05 -0.02 -0.06 -0.06 0.01 0.03 -0.02 0.00 0.02 -0.01 0.11 0.00 -0.02 0.11 0.05 -0.00 0.19 0.04 -0.02 0.12 0.08 -0.06 0.10 0.11 -0.13 0.12 0.06 -0.06 0.10 0.11 -0.08 0.22 -0.09 0.11 0.19 -0.08 0.04 0.18 -0.02 0.09 -0.03 0.17 0.04 -0.00 -0.05 -0.17 -0.00 0.02 -0.02 -0.01 -0.02 0.01 -0.05 -0.01 0.02 -0.01 -0.04 0.04 0.02 -0.02 0.01 0.04 -0.10 0.02 0.02 -0.02 0.01 -0.06 0.05 -0.03 -0.06 -0.03 0.03 -0.02 -0.12 0.04 0.01 -0.09 -0.01 -0.10 0.15 -0.08 0.07 -0.12 0.02 0.05 0.01 0.01 -0.10 -0.02 0.04 -0.04 -0.17 0.06 0.00 -0.02 -0.01 0.02 0.14 0.02 0.04 0.09 0.04 0.03 0.10 0.04 0.02 0.21 -0.15 0.04 0.49 -0.53 -0.00 -0.02 -0.01 0.02 -0.01 0.01 0.02 -0.00 0.02 0.02 -0.06 0.09 0.02 -0.13 0.18 0.00 0.03 -0.03 -0.01 0.09 -0.07 0.02 0.02 -0.03 0.01 0.00 -0.02 0.02 0.02 -0.03 -0.00 -0.01 0.03 0.01 -0.01 -0.01 0.02 0.04 0.08 -0.08 -0.03 -0.02 -0.08 -0.00 0.04 -0.01 -0.07 -0.17 -0.24 -0.09 -0.01 0.08 -0.04 -0.12 0.09 0.04 -0.03 0.03 0.03 0.05 -0.06 -0.02 0.01 -0.05 -0.09 -0.09 0.02 -0.10 -0.11 0.04 0.06 0.13 0.14 -0.05 -0.17 0.16 0.10 -0.03 -0.14 -0.02 0.06 -0.12 -0.12 -0.12 -0.01 0.02 0.06 0.04 -0.01 0.09 0.21 -0.02 0.05 0.00 0.10 0.19 -0.06 -0.06 -0.05 -0.11 -0.03 -0.07 -0.07 0.02 0.14 0.05 0.09 0.04 -0.03 0.17 0.10 0.02 0.18 0.08 0.08 0.24 0.08 -0.06 0.18 0.12 -0.10 0.23 0.10 -0.01 -0.09 -0.03 -0.11 -0.17 -0.08 0.10 -0.15 -0.10 -0.15 -0.03 -0.04 0.14 0.03 -0.03 -0.06 -0.07 -0.06 0.08 0.05 0.04 0.17 0.04 0.04 -0.01 0.18 0.14 0.21 0.04 0.04 -0.02 -0.07 0.07 -0.05 -0.04 0.03 -0.10 0.04 -0.04 -0.04 -0.03 0.05 -0.02 -0.05 0.08 -0.02 0.00 0.01 -0.15 0.12 -0.14 -0.03 -0.10 0.11 -0.04 -0.05 0.04 -0.02 -0.04 0.05 -0.01 -0.09 0.10 0.01 0.09 -0.10 0.07 0.12 -0.11 0.27 0.21 -0.24 0.02 0.29 0.12 -0.06 -0.08 0.01 -0.14 -0.28 0.30 0.01 0.08 -0.08 0.01 0.08 -0.06 0.03 -0.05 0.08 0.01 -0.03 0.07 -0.01 -0.09 0.14 0.01 -0.07 0.07 -0.02 -0.15 0.16 0.03 0.05 -0.06 0.02 0.04 -0.07 0.03 0.05 -0.06 0.00 -0.01 0.05 0.02 -0.05 0.02 -0.04 -0.09 -0.04 0.09 0.05 0.02 0.23 0.03 0.01 0.00 0.20 0.10 0.20 0.05 0.02 -0.00 0.02 0.00 0.00 0.00 -0.00 0.02 -0.01 0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 0.01 0.03 -0.03 0.01 -0.01 0.02 -0.00 -0.01 0.00 -0.01 0.02 0.01 -0.02 0.01 0.03 -0.01 -0.00 -0.03 0.03 0.09 0.09 0.14 0.43 0.14 -0.01 0.03 0.29 0.40 -0.09 -0.01 -0.09 -0.20 0.08 -0.19 0.03 -0.06 0.03 -0.02 -0.06 0.01 -0.01 -0.01 -0.10 -0.02 -0.07 -0.05 -0.03 -0.10 -0.02 0.02 0.04 -0.13 0.07 0.14 -0.23 -0.02 -0.01 0.04 0.03 0.01 0.09 -0.06 0.02 0.07 0.04 0.01 -0.02 -0.06 0.03 -0.01 -0.09 -0.09 -0.07 0.08 0.06 0.06 0.22 0.06 0.07 -0.04 0.25 0.17 0.24 0.04 0.05 -0.09 0.14 -0.12 0.05 -0.12 0.14 0.00 -0.01 0.00 -0.06 0.14 -0.13 0.08 -0.11 0.15 0.00 0.01 0.02 0.01 -0.03 0.00 -0.20 0.34 -0.30 0.11 -0.27 0.27 -0.12 0.27 -0.28 0.20 -0.28 0.35 0.00 -0.03 -0.03 0.01 0.01 0.00 0.03 0.03 -0.02 0.01 0.03 0.03 -0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.02 -0.03 -0.02 0.03 -0.02 -0.03 -0.00 0.02 0.02 0.02 0.01 0.00 0.05 0.02 0.01 -0.02 0.00 0.01 -0.05 0.02 0.02 -0.00 -0.00 0.00 -0.02 -0.02 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.04 -0.03 -0.17 0.09 -0.03 -0.01 -0.01 0.01 0.04 -0.11 0.01 -0.05 -0.04 -0.15 -0.04 0.02 -0.12 -0.09 0.00 0.05 0.13 0.04 0.04 -0.27 0.19 0.00 0.04 -0.22 0.06 -0.05 -0.07 -0.25 -0.00 0.01 0.13 0.14 -0.04 -0.04 0.07 -0.15 -0.17 0.20 -0.03 -0.11 -0.09 0.00 -0.03 0.04 0.00 0.09 -0.12 0.12 0.25 0.06 -0.12 0.15 0.09 0.01 -0.16 -0.01 -0.10 -0.02 -0.06 -0.24 -0.03 -0.21 0.14 -0.04 0.02 0.29 -0.08 -0.05 -0.01 0.00 -0.01 0.09 0.13 -0.01 -0.15 0.05 0.05 0.04 -0.02 -0.02 -0.04 -0.04 0.02 0.02 -0.02 -0.02 0.04 -0.01 -0.00 0.05 -0.01 -0.01 0.03 0.00 0.02 0.07 -0.01 -0.01 0.04 -0.03 -0.01 0.08 -0.05 0.06 -0.01 0.09 -0.08 0.02 -0.05 0.03 0.03 -0.07 0.01 -0.06 0.06 -0.12 -0.06 0.22 -0.18 0.10 -0.08 0.01 0.13 -0.12 0.14 0.02 -0.10 0.11 0.07 -0.15 0.10 -0.07 0.09 -0.06 0.03 0.03 -0.12 0.08 0.11 -0.19 0.02 0.08 -0.05 -0.00 0.02 -0.03 0.00 -0.22 0.29 -0.02 -0.03 0.04 -0.08 -0.10 0.29 0.00 0.16 -0.20 -0.07 0.07 -0.04 -0.12 -0.02 0.03 -0.02 -0.09 0.03 -0.01 -0.38 0.26 0.05 -0.01 0.01 0.09 -0.00 0.01 0.05 -0.11 0.17 0.01 0.09 -0.05 0.01 -0.03 -0.05 -0.02 0.01 0.03 -0.04 0.01 0.00 -0.04 0.01 0.00 -0.03 -0.00 -0.03 -0.08 0.01 0.00 0.01 0.00 -0.01 0.04 -0.03 0.05 -0.00 0.06 -0.05 0.02 -0.02 0.02 0.02 -0.04 0.01 -0.04 0.05 -0.07 -0.03 0.13 -0.11 0.05 -0.03 0.00 0.08 -0.09 0.11 0.02 -0.05 0.07 0.06 -0.08 0.07 -0.06 0.11 0.00 -0.06 -0.04 -0.05 -0.26 -0.13 0.08 -0.04 -0.15 -0.25 0.01 -0.01 0.02 0.01 -0.14 0.20 -0.02 -0.17 0.18 -0.08 0.18 -0.10 0.01 0.04 -0.08 -0.08 -0.07 0.12 -0.15 -0.29 0.33 -0.00 0.05 -0.08 0.03 0.05 -0.10 0.04 0.00 -0.00 0.13 -0.21 0.25 -0.02 0.21 -0.17 0.04 -0.06 0.11 -0.01 0.07 -0.14 0.03 -0.02 -0.01 0.04 -0.02 -0.01 0.06 -0.02 -0.02 0.04 -0.00 -0.01 0.05 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 -0.00 -0.03 -0.04 -0.04 0.04 -0.04 0.02 0.00 -0.03 0.00 0.01 0.04 -0.03 0.02 -0.03 -0.06 0.07 -0.05 -0.00 -0.02 -0.01 0.04 -0.05 -0.04 0.04 -0.04 -0.07 -0.02 -0.02 0.11 -0.00 0.00 0.10 0.02 -0.09 0.31 0.09 -0.21 0.07 0.16 0.09 0.02 -0.02 -0.06 0.07 -0.17 0.14 0.08 0.12 -0.03 0.10 -0.11 0.14 -0.01 0.02 -0.03 0.10 0.07 -0.12 0.14 0.24 -0.30 0.07 -0.06 0.09 0.11 -0.25 0.22 -0.06 -0.01 -0.00 -0.07 -0.19 0.22 -0.14 0.14 -0.19 -0.01 -0.13 0.02 -0.04 0.12 -0.04 -0.04 0.06 0.04 -0.10 0.03 0.01 -0.15 0.03 0.02 -0.06 -0.03 -0.04 -0.17 0.03 0.01 -0.03 -0.03 -0.02 -0.03 -0.05 0.01 -0.10 -0.00 -0.00 -0.03 -0.00 0.05 -0.02 0.01 0.04 0.02 0.05 -0.05 -0.12 0.02 -0.03 -0.06 -0.04 0.04 0.03 -0.06 0.06 0.02 -0.04 0.06 -0.05 -0.06 0.05 0.17 0.07 0.00 0.04 -0.00 -0.15 -0.00 -0.09 -0.07 0.00 0.04 -0.25 0.02 -0.04 -0.04 0.07 -0.27 0.26 0.15 -0.11 0.19 0.12 0.08 -0.09 -0.02 0.06 -0.07 0.11 -0.07 0.08 0.14 -0.22 0.34 0.15 0.11 -0.05 0.24 0.17 -0.16 -0.09 -0.00 -0.01 -0.14 0.09 -0.04 -0.18 -0.16 0.14 -0.03 -0.05 -0.14 -0.05 0.04 0.10 -0.02 0.03 0.02 -0.06 0.02 0.00 -0.09 0.02 0.00 -0.03 -0.03 -0.04 -0.11 0.02 0.00 -0.00 0.00 -0.00 0.04 -0.09 0.08 -0.07 0.10 -0.11 0.04 -0.08 0.09 -0.01 0.01 -0.00 -0.09 0.17 -0.16 -0.13 0.22 -0.24 0.03 -0.07 0.08 0.12 -0.23 0.23 0.13 -0.23 0.23 0.04 -0.07 0.08 0.05 -0.03 0.01 -0.01 -0.03 0.12 -0.09 -0.12 0.21 -0.04 -0.03 -0.02 -0.02 -0.05 0.08 -0.00 0.31 -0.42 0.05 0.03 -0.05 0.03 -0.06 -0.01 0.00 -0.05 0.05 0.03 0.01 -0.06 0.06 0.12 -0.18 0.05 -0.01 -0.01 0.05 0.06 -0.06 -0.02 0.00 0.02 -0.12 -0.02 0.00 0.04 0.02 -0.06 -0.01 -0.01 0.02 -0.01 0.05 0.05 0.00 -0.00 -0.03 0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.03 0.05 0.00 -0.00 -0.01 0.02 0.02 0.02 -0.03 0.06 -0.00 0.06 -0.06 0.04 -0.03 0.04 0.01 0.02 -0.00 -0.06 0.08 -0.06 -0.03 0.10 -0.13 0.01 -0.01 0.04 0.03 -0.11 0.12 0.08 -0.09 0.10 0.05 0.00 0.04 -0.03 -0.07 0.02 0.09 -0.09 0.05 0.31 -0.05 -0.05 0.08 0.00 0.25 0.03 -0.05 -0.06 0.10 -0.11 0.02 -0.14 0.02 0.03 0.10 0.03 -0.02 0.01 -0.04 0.14 0.09 0.08 0.02 0.15 0.23 -0.13 -0.14 0.09 0.04 -0.21 0.27 -0.06 0.02 -0.07 -0.03 0.34 0.12 -0.03 -0.30 0.03 0.01 0.02 -0.12 -0.09 0.02 -0.15 -0.11 -0.03 0.05 0.03 -0.09 0.02 0.01 -0.15 0.03 0.01 -0.05 -0.04 -0.03 -0.15 0.02 0.01 0.01 0.01 -0.01 0.02 -0.00 0.01 0.02 0.02 -0.02 0.01 -0.02 -0.00 0.00 -0.02 -0.01 -0.03 0.00 -0.02 0.01 0.04 -0.03 0.03 0.00 -0.02 0.03 -0.02 0.03 -0.01 -0.03 0.03 0.02 -0.02 -0.00 -0.04 -0.01 0.05 0.12 -0.10 -0.01 0.44 -0.05 -0.15 0.12 0.01 0.26 0.06 -0.04 -0.13 0.14 -0.39 0.34 0.02 -0.01 0.05 -0.08 0.02 -0.04 0.01 -0.10 0.06 -0.08 -0.04 -0.04 -0.13 0.01 -0.17 0.03 0.04 -0.05 0.06 0.21 -0.21 0.02 -0.00 0.04 -0.07 0.02 -0.06 0.15 0.04 -0.03 0.01 0.06 0.07 0.01 0.01 0.04 -0.04 0.07 0.06 -0.13 0.03 0.02 -0.19 0.04 0.02 -0.07 -0.05 -0.06 -0.23 0.03 0.02 -0.00 0.01 -0.00 0.01 -0.01 0.02 0.01 0.02 -0.02 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.02 0.00 0.03 -0.02 0.01 0.00 -0.00 0.02 -0.03 0.04 0.01 -0.03 0.03 0.01 -0.01 0.01 -0.01 -0.06 0.05 -0.10 0.07 -0.04 -0.30 0.09 0.01 -0.05 -0.09 -0.19 -0.03 0.18 -0.08 -0.20 -0.31 0.63 0.01 -0.03 0.04 0.03 -0.06 0.06 0.02 -0.07 0.07 0.03 0.02 -0.06 0.04 0.16 -0.25 0.01 0.04 -0.01 0.02 0.20 -0.15 0.00 -0.04 0.04 -0.02 0.03 -0.04 -0.02 0.04 -0.04 0.00 -0.02 0.01 0.00 -0.01 0.02 0.00 -0.06 -0.01 0.07 -0.02 -0.01 0.15 -0.03 0.00 0.02 0.07 0.02 0.11 -0.02 -0.01 0.02 0.01 0.00 0.02 -0.01 -0.02 0.00 -0.02 -0.01 -0.02 -0.03 -0.02 -0.02 -0.00 0.01 -0.00 0.00 0.01 0.00 0.01 0.01 0.03 0.02 -0.01 -0.00 -0.02 -0.03 -0.00 -0.03 -0.03 -0.03 -0.01 0.01 0.00 -0.09 -0.08 0.00 -0.00 -0.01 0.00 0.05 -0.05 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.30 -0.16 -0.17 -0.26 -0.23 -0.15 -0.01 0.15 0.15 -0.29 0.19 0.14 -0.08 0.36 0.15 0.26 0.19 0.20 0.04 0.24 0.31 0.00 -0.01 -0.01 0.10 0.02 0.03 -0.11 0.03 0.02 0.01 -0.03 -0.02 -0.00 -0.03 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.02 -0.01 0.01 -0.00 0.01 0.01 0.00 0.01 0.01 0.02 0.00 -0.00 -0.02 -0.01 0.00 -0.02 -0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.02 -0.00 0.00 0.03 0.02 -0.02 0.00 -0.01 0.02 -0.02 -0.01 0.03 -0.01 -0.01 -0.03 -0.00 0.02 -0.02 -0.03 -0.05 0.09 -0.01 0.03 0.03 -0.01 -0.05 -0.03 -0.06 0.01 -0.01 -0.01 -0.03 -0.02 0.04 -0.02 0.02 -0.01 0.02 0.04 0.03 -0.01 0.04 -0.05 -0.00 -0.00 0.33 0.41 0.34 0.39 -0.33 -0.35 -0.24 -0.16 -0.12 -0.26 0.10 0.13 -0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.04 -0.08 -0.10 0.01 -0.11 -0.11 -0.20 -0.06 0.05 0.00 0.11 0.11 0.02 0.10 0.09 0.21 0.05 -0.04 -0.21 -0.04 0.03 -0.15 -0.03 0.01 0.18 0.04 -0.10 0.17 0.11 -0.03 -0.15 -0.01 0.01 0.14 0.05 -0.04 0.04 0.05 -0.09 -0.13 0.02 -0.01 -0.03 0.12 -0.38 -0.01 -0.03 0.08 -0.01 0.18 -0.21 -0.11 0.08 0.23 -0.08 -0.22 -0.07 -0.09 -0.03 0.01 -0.08 -0.10 -0.13 -0.01 0.03 -0.22 -0.10 0.13 0.08 -0.00 0.22 -0.05 -0.02 -0.04 0.04 0.08 -0.01 -0.06 0.08 0.07 0.01 0.04 0.07 0.07 0.05 -0.07 -0.06 -0.02 -0.00 -0.02 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.02 0.02 0.02 0.02 0.01 -0.00 0.03 0.00 0.04 0.00 0.03 -0.03 0.04 -0.03 0.02 -0.03 -0.01 -0.05 -0.01 -0.02 0.04 -0.01 -0.02 0.03 0.04 -0.02 0.06 0.04 0.00 0.03 -0.06 0.06 -0.09 -0.07 0.05 -0.10 0.01 0.01 0.03 -0.06 0.13 -0.14 0.07 0.02 -0.10 0.01 0.11 -0.16 -0.02 0.16 -0.23 -0.00 -0.09 0.13 0.07 0.33 -0.45 0.02 -0.19 0.03 0.00 0.05 0.18 0.05 0.00 -0.01 -0.01 0.10 -0.04 -0.07 0.05 -0.04 0.01 0.04 -0.11 -0.02 0.05 -0.09 0.05 -0.27 0.30 -0.05 0.19 -0.16 -0.04 0.14 -0.20 -0.01 -0.08 0.04 -0.02 -0.03 0.09 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.03 0.01 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.00 0.20 0.23 0.10 0.24 -0.10 -0.22 0.01 -0.10 -0.11 -0.22 -0.24 -0.11 -0.23 0.09 0.20 -0.01 0.09 0.09 -0.01 0.20 0.20 0.15 0.24 0.15 0.09 -0.23 -0.23 -0.05 -0.26 -0.21 -0.17 0.14 0.23 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.03 0.04 -0.02 0.03 0.02 0.02 0.02 -0.00 -0.00 -0.01 -0.00 0.02 -0.02 -0.00 0.01 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.02 -0.00 0.03 -0.03 0.00 -0.02 0.01 0.01 -0.02 0.02 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 0.05 0.11 -0.05 0.11 0.10 0.19 0.04 -0.02 -0.03 -0.09 -0.11 -0.03 -0.11 -0.06 -0.16 -0.04 0.03 0.20 0.00 0.00 0.10 -0.01 0.04 -0.22 -0.00 0.06 -0.21 -0.07 -0.01 0.11 -0.03 0.01 0.01 0.05 -0.06 0.07 0.05 -0.13 -0.09 0.14 -0.16 -0.03 0.16 -0.39 -0.01 -0.04 0.10 0.01 0.25 -0.29 0.01 0.04 0.15 0.02 -0.11 -0.03 -0.01 -0.07 0.06 0.02 -0.07 -0.09 0.07 0.08 -0.26 0.02 0.10 0.06 0.09 0.26 -0.11 -0.03 0.07 -0.08 0.03 -0.04 0.04 0.03 -0.03 0.05 0.00 0.03 -0.00 0.00 0.00 -0.03 -0.02 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.02 0.02 0.02 0.01 -0.00 0.03 -0.06 0.05 -0.04 0.08 -0.09 0.00 -0.03 0.03 -0.04 0.09 -0.08 0.03 -0.05 0.06 -0.04 0.08 -0.08 0.19 -0.37 0.38 0.18 -0.33 0.33 0.09 -0.15 0.15 0.09 -0.15 0.16 0.19 -0.31 0.34 0.02 0.00 0.00 -0.00 -0.01 0.03 -0.01 -0.06 0.07 0.00 -0.02 0.01 -0.00 0.00 -0.02 -0.01 -0.04 0.05 -0.01 0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.05 0.02 -0.01 0.03 0.07 0.07 0.04 -0.04 -0.01 -0.08 -0.03 -0.03 -0.02 -0.06 -0.06 -0.03 0.02 0.06 0.06 -0.06 0.02 0.05 -0.03 -0.08 -0.06 0.08 -0.08 -0.09 0.05 0.02 0.03 -0.05 0.09 -0.05 0.06 -0.04 0.00 0.05 0.01 -0.06 0.08 0.00 -0.05 0.16 -0.00 0.02 -0.06 -0.02 -0.13 0.15 -0.02 0.18 0.06 0.01 -0.10 -0.17 -0.08 0.17 -0.18 0.02 -0.08 0.00 0.13 -0.28 0.43 0.01 -0.00 0.08 0.11 -0.40 0.34 0.02 -0.17 0.18 0.00 0.06 -0.10 -0.00 0.09 -0.07 0.02 -0.00 0.04 0.02 -0.04 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.03 0.05 -0.06 0.00 -0.01 -0.00 -0.05 0.07 -0.07 0.01 0.00 0.01 -0.03 0.05 -0.05 0.05 -0.08 0.08 0.12 -0.25 0.25 0.02 -0.05 0.05 0.20 -0.36 0.36 0.20 -0.34 0.36 0.01 -0.03 0.03 -0.05 -0.01 -0.02 -0.06 -0.03 -0.05 0.11 0.20 -0.28 -0.05 0.05 0.23 -0.01 0.01 0.02 0.05 0.09 -0.10 0.01 0.00 0.03 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.02 0.01 0.02 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.03 -0.02 -0.01 0.02 -0.02 -0.01 0.02 -0.03 0.02 0.00 -0.00 -0.02 0.01 -0.04 0.04 0.01 0.02 0.00 0.02 -0.02 0.04 -0.03 0.06 -0.06 -0.08 0.12 -0.12 0.01 -0.01 0.02 -0.07 0.18 -0.19 -0.06 0.20 -0.19 -0.00 0.00 0.00 -0.06 -0.01 -0.02 -0.17 -0.07 -0.04 0.22 0.29 -0.43 -0.14 0.08 0.58 -0.02 0.01 0.01 0.10 0.08 -0.12 0.02 0.03 0.06 0.01 -0.01 -0.01 0.02 -0.01 -0.00 0.02 -0.02 -0.01 0.02 -0.02 -0.02 0.03 0.03 0.02 0.07 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.03 0.03 0.06 -0.04 -0.02 0.03 -0.03 -0.01 0.08 -0.07 -0.04 0.03 -0.04 -0.02 0.01 -0.04 0.03 0.02 -0.04 0.07 0.01 0.01 -0.01 -0.04 0.03 -0.07 -0.03 0.04 -0.04 0.01 -0.00 0.01 0.02 -0.00 0.02 -0.15 0.25 -0.25 -0.21 0.36 -0.35 0.17 -0.40 0.40 0.14 -0.20 0.24 0.09 0.06 -0.04 -0.05 0.00 0.03 0.07 -0.08 0.06 -0.09 0.11 0.08 -0.02 -0.02 -0.03 0.03 -0.07 0.02 -0.01 -0.02 -0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.02 -0.01 0.02 -0.00 0.00 0.02 0.02 -0.01 -0.01 -0.02 -0.01 0.01 -0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.02 0.02 0.02 -0.01 -0.01 -0.00 -0.01 -0.01 0.05 -0.06 -0.03 -0.01 -0.01 -0.01 -0.03 0.02 -0.03 -0.05 0.07 0.00 0.04 0.02 -0.02 -0.01 -0.09 0.02 -0.00 -0.02 0.03 0.02 -0.02 0.01 0.05 -0.01 0.01 0.07 -0.14 0.12 0.09 -0.31 0.35 -0.22 0.21 -0.26 -0.11 0.17 -0.19 0.22 0.14 -0.09 -0.11 0.00 0.07 0.15 -0.21 0.17 -0.22 0.26 0.16 -0.05 -0.05 -0.08 0.08 -0.17 0.07 -0.03 -0.05 -0.01 -0.02 -0.03 0.04 -0.06 -0.04 0.05 -0.02 0.05 -0.00 0.01 0.07 0.02 -0.02 -0.01 -0.06 -0.03 -0.01 -0.06 -0.02 0.01 -0.01 0.01 -0.01 -0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 0.05 0.05 0.04 0.05 -0.02 -0.01 -0.01 -0.03 -0.03 0.13 -0.14 -0.08 -0.02 -0.04 -0.01 0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.02 -0.04 0.04 -0.04 0.04 -0.03 0.02 -0.01 0.00 0.03 -0.02 0.03 -0.03 0.03 -0.04 -0.07 0.05 -0.07 0.03 -0.02 0.01 -0.04 0.12 -0.08 -0.00 0.00 -0.08 -0.00 0.01 0.00 -0.04 0.03 -0.01 -0.04 0.12 0.16 -0.02 -0.16 -0.11 0.06 -0.00 0.01 -0.01 0.18 0.23 0.22 0.59 -0.05 0.02 -0.21 -0.20 0.27 -0.16 -0.42 0.08 0.01 -0.00 -0.03 0.00 0.00 -0.02 -0.01 -0.00 -0.01 -0.02 -0.02 -0.01 0.02 0.02 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.02 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.02 0.01 0.00 -0.00 0.01 -0.00 0.10 -0.09 -0.01 -0.39 0.59 0.01 -0.10 0.07 0.04 0.51 -0.45 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 0.01 -0.03 0.02 0.00 -0.00 0.03 0.01 -0.01 -0.12 0.14 0.04 -0.05 0.02 -0.00 -0.02 -0.01 0.01 -0.05 0.02 -0.06 0.02 0.05 -0.04 -0.08 -0.02 0.19 -0.07 0.09 -0.01 0.06 -0.12 -0.09 -0.40 0.43 -0.02 0.12 -0.08 -0.13 -0.46 0.47 0.17 0.05 -0.03 -0.06 -0.00 0.01 -0.06 -0.02 -0.00 -0.02 -0.05 -0.04 -0.03 0.04 0.04 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.01 0.02 -0.02 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.03 -0.06 0.07 -0.04 0.07 -0.07 0.02 -0.02 0.01 0.00 0.01 -0.00 -0.03 0.05 -0.06 -0.03 0.03 0.01 -0.02 0.03 0.01 0.08 -0.20 0.16 -0.17 0.27 -0.15 -0.04 -0.05 -0.03 0.05 -0.10 0.02 -0.04 0.01 -0.02 -0.04 -0.01 -0.03 0.16 0.10 -0.08 -0.01 -0.13 0.03 -0.12 0.12 -0.47 -0.03 -0.04 0.13 -0.18 0.51 -0.20 0.17 0.00 0.02 -0.06 0.00 0.00 -0.06 -0.01 -0.01 -0.02 -0.05 -0.04 -0.03 0.04 0.04 0.01 0.05 0.03 0.05 -0.02 -0.01 -0.02 -0.02 -0.02 0.11 -0.11 -0.07 -0.02 -0.03 -0.01 -0.03 0.08 -0.06 0.01 -0.01 0.01 0.01 -0.07 0.07 -0.00 -0.00 -0.00 -0.02 0.05 -0.08 0.02 -0.03 0.03 -0.22 0.36 -0.36 0.25 -0.38 0.38 -0.00 0.03 -0.02 0.01 -0.02 0.02 0.23 -0.30 0.34 -0.03 0.01 -0.00 0.00 0.01 0.00 0.03 -0.05 0.04 -0.06 0.12 -0.09 -0.01 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 0.01 0.01 0.03 -0.01 0.00 -0.01 -0.00 0.00 0.03 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 0.02 -0.01 -0.00 -0.00 -0.01 -0.01 0.04 -0.04 -0.02 -0.00 -0.01 -0.00 -0.04 -0.04 -0.05 -0.04 0.03 0.05 0.09 -0.01 0.01 -0.03 -0.04 -0.04 -0.04 0.05 0.04 0.06 0.01 -0.01 -0.00 0.16 -0.19 -0.02 -0.14 0.09 -0.05 -0.01 0.07 -0.02 -0.08 0.02 -0.03 -0.08 0.13 0.23 -0.02 -0.04 -0.01 -0.07 -0.01 -0.11 0.32 -0.27 0.22 -0.40 0.32 0.06 0.08 0.04 -0.06 0.15 -0.02 -0.05 0.00 0.00 -0.06 0.04 0.01 0.08 0.01 -0.03 -0.05 -0.01 0.03 -0.19 0.02 -0.17 -0.04 -0.02 0.03 -0.12 0.16 -0.07 0.10 0.00 -0.00 -0.03 0.00 0.00 -0.03 -0.00 -0.00 -0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.00 -0.08 -0.05 -0.09 0.04 0.02 0.03 0.03 0.03 -0.18 0.18 0.10 0.03 0.04 0.02 0.04 -0.07 0.06 -0.02 0.06 -0.07 -0.00 -0.01 0.03 0.02 -0.04 0.04 -0.03 0.06 -0.08 -0.01 0.00 0.01 -0.07 0.13 -0.06 -0.24 0.39 -0.37 0.20 -0.26 0.29 -0.11 0.17 -0.18 0.29 -0.30 0.40 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.02 -0.04 0.04 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 0.01 0.04 -0.01 0.02 -0.04 0.06 -0.08 0.06 -0.06 0.03 -0.08 0.05 0.00 0.03 -0.07 0.01 -0.00 0.00 0.16 -0.38 0.41 0.12 -0.11 0.12 -0.13 0.29 -0.25 -0.18 0.31 -0.36 0.22 -0.21 0.25 0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.02 -0.02 0.03 -0.05 0.05 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.01 0.02 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.02 0.02 0.01 0.00 0.01 0.00 -0.13 -0.16 -0.11 0.05 -0.08 -0.07 0.25 0.10 -0.08 0.04 0.06 0.10 -0.15 0.12 0.13 -0.03 -0.01 0.01 0.35 -0.02 0.05 -0.30 -0.23 0.12 -0.07 -0.05 -0.20 -0.15 0.26 -0.01 -0.20 -0.21 0.32 -0.04 -0.04 0.04 0.02 -0.01 0.00 0.03 0.04 -0.04 -0.15 0.25 -0.23 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.02 0.06 0.01 0.00 -0.01 0.02 -0.06 0.03 -0.02 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.03 0.02 0.04 -0.03 -0.01 -0.00 -0.01 -0.00 0.05 -0.05 -0.03 0.01 -0.01 -0.01 0.03 0.02 0.03 -0.03 0.03 0.03 -0.04 -0.02 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.01 -0.02 -0.03 -0.07 -0.03 0.04 0.08 -0.07 -0.02 -0.00 0.06 0.04 -0.01 -0.07 0.00 -0.04 0.00 0.09 -0.15 0.04 0.05 -0.08 0.03 -0.06 0.39 -0.30 -0.32 0.51 -0.48 -0.02 0.01 -0.01 -0.07 0.02 -0.01 -0.01 0.02 0.00 -0.02 0.06 0.01 0.03 -0.02 -0.01 -0.05 0.04 0.02 -0.14 -0.07 0.08 -0.03 -0.00 -0.02 -0.01 -0.12 0.06 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 0.04 0.02 0.05 -0.03 -0.02 0.00 -0.01 0.00 0.05 -0.04 -0.02 0.02 -0.03 -0.02 0.03 0.11 0.09 0.03 -0.12 -0.13 0.02 -0.01 -0.01 0.02 0.14 0.13 0.03 -0.08 -0.10 -0.08 -0.03 0.02 0.02 -0.03 -0.06 0.00 0.13 0.11 -0.41 -0.45 -0.21 -0.41 0.20 0.39 -0.03 -0.17 -0.10 0.10 -0.00 -0.04 -0.01 -0.01 0.01 -0.05 0.09 -0.05 -0.01 -0.01 0.04 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.05 0.00 -0.04 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 -0.03 0.02 0.01 -0.00 0.01 0.00 -0.03 0.03 0.01 -0.01 0.01 0.01 -0.07 -0.04 -0.01 0.05 -0.04 -0.06 -0.01 0.05 0.05 -0.05 -0.05 -0.03 0.09 -0.04 -0.05 -0.01 0.05 0.04 -0.03 0.37 0.38 -0.36 -0.03 0.26 0.23 0.10 -0.04 -0.30 -0.06 0.16 0.31 0.27 -0.08 0.03 0.07 0.11 0.01 -0.04 -0.01 0.04 0.12 -0.15 -0.07 0.11 -0.08 0.01 0.03 0.02 0.01 0.05 -0.01 -0.00 -0.02 -0.04 0.00 -0.03 -0.02 0.01 0.02 0.02 -0.00 -0.00 -0.01 0.05 -0.01 0.07 -0.02 -0.02 -0.02 -0.11 0.02 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 -0.00 0.01 -0.04 0.05 0.03 0.04 0.00 -0.01 0.02 0.04 0.04 -0.10 0.01 0.05 0.05 0.02 -0.01 -0.07 -0.05 -0.01 -0.01 -0.04 -0.04 0.24 0.08 -0.07 0.06 -0.01 -0.02 -0.22 0.12 0.18 -0.45 -0.25 0.00 -0.38 -0.00 0.14 -0.26 -0.32 -0.07 -0.07 -0.00 0.06 0.03 -0.01 -0.05 0.20 -0.24 0.07 0.11 -0.15 0.05 -0.04 0.04 0.04 -0.04 0.06 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.01 0.00 0.01 0.00 0.03 -0.01 -0.02 -0.02 -0.03 -0.02 -0.00 -0.02 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.05 0.03 0.06 -0.06 -0.04 0.06 -0.04 -0.00 0.02 0.00 0.01 0.09 -0.04 -0.03 0.02 0.01 0.00 -0.03 0.01 0.03 0.02 -0.00 -0.01 -0.02 -0.01 -0.00 -0.02 -0.01 0.00 0.08 0.02 -0.03 0.02 -0.06 -0.07 -0.01 0.03 0.00 -0.15 -0.07 0.01 -0.04 -0.01 -0.00 -0.15 -0.14 -0.01 -0.09 0.05 0.07 -0.08 0.00 0.04 -0.03 0.06 -0.02 -0.41 0.59 -0.13 0.11 -0.02 -0.01 0.39 -0.09 0.02 0.01 -0.01 -0.02 0.01 -0.02 -0.01 -0.00 0.02 0.02 0.01 -0.02 -0.02 0.07 -0.00 0.02 0.00 -0.01 -0.01 -0.05 0.02 0.01 -0.01 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.12 -0.11 -0.07 -0.15 0.09 0.05 -0.01 0.06 0.04 -0.20 0.17 0.09 -0.02 0.09 0.04 0.05 0.02 -0.00 0.02 0.01 0.00 -0.02 -0.03 -0.02 0.04 0.05 0.02 -0.04 -0.00 0.02 -0.09 -0.04 0.00 -0.01 -0.25 -0.24 0.28 -0.02 -0.19 0.04 0.02 0.02 0.23 0.03 -0.09 -0.13 -0.09 0.01 0.07 0.14 0.17 0.01 -0.08 -0.08 0.40 -0.23 -0.08 -0.05 0.09 -0.01 -0.00 0.11 0.08 0.08 0.15 0.04 -0.00 -0.03 -0.05 -0.00 -0.04 -0.03 0.01 0.05 0.05 -0.01 -0.02 -0.02 0.09 -0.00 0.07 -0.02 -0.05 -0.05 -0.17 0.01 -0.00 -0.00 0.04 0.04 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.05 0.02 0.01 -0.00 -0.08 -0.05 0.23 -0.07 0.02 -0.21 0.25 0.14 0.22 -0.00 -0.05 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.00 0.04 0.04 0.04 -0.00 -0.02 0.01 -0.01 -0.01 -0.02 -0.01 0.00 -0.03 0.45 0.45 0.03 -0.02 -0.04 -0.27 -0.21 -0.06 0.36 -0.04 -0.22 -0.03 -0.03 -0.02 0.01 -0.06 -0.06 -0.01 0.00 -0.02 0.19 -0.26 0.12 -0.06 0.10 0.00 0.01 0.04 0.03 0.15 0.01 0.03 -0.00 0.01 0.02 0.00 0.02 0.01 0.00 -0.02 -0.02 -0.01 0.02 0.02 -0.05 0.00 -0.01 -0.00 0.01 0.01 0.05 -0.02 0.00 0.00 -0.03 -0.03 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.01 -0.01 -0.03 -0.04 -0.01 0.17 -0.06 -0.01 -0.15 0.18 0.07 0.10 0.05 -0.02 -0.02 0.00 0.02 0.03 0.01 -0.00 -0.00 -0.03 -0.03 -0.03 -0.00 0.01 0.02 0.01 0.00 -0.00 0.00 0.01 0.02 -0.26 -0.26 -0.16 0.03 0.12 0.35 0.24 0.05 -0.32 0.02 0.19 0.12 0.11 0.01 -0.00 -0.09 -0.08 -0.02 0.00 -0.02 0.22 -0.33 0.16 -0.08 0.14 0.00 0.01 0.04 0.03 0.21 0.01 0.04 -0.01 0.02 0.02 0.00 0.02 0.01 0.01 -0.03 -0.03 -0.01 0.03 0.02 -0.07 -0.00 -0.01 0.00 0.02 0.02 0.08 -0.02 0.01 0.00 -0.04 -0.04 -0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.01 -0.01 -0.04 -0.05 -0.01 0.22 -0.08 -0.02 -0.19 0.22 0.08 0.12 0.08 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 0.01 -0.04 0.07 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.05 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.05 0.00 -0.07 0.12 0.36 -0.32 -0.41 0.06 0.12 -0.30 -0.42 0.52 0.10 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.06 0.06 -0.08 0.01 0.05 0.04 0.02 0.00 -0.04 -0.00 0.03 0.08 0.07 0.01 0.00 -0.14 -0.15 -0.00 0.04 0.03 -0.13 0.01 0.10 0.03 -0.02 0.03 0.02 -0.03 -0.03 0.23 -0.09 -0.00 0.02 0.04 0.06 -0.03 0.05 0.04 -0.02 0.13 0.13 -0.02 -0.08 -0.05 -0.27 -0.19 -0.21 0.04 -0.05 -0.07 0.32 -0.18 -0.15 -0.03 0.35 0.33 0.02 -0.05 -0.05 -0.02 -0.05 -0.05 -0.08 -0.10 -0.09 0.09 -0.08 -0.09 -0.01 0.04 0.02 -0.02 -0.06 -0.04 0.19 -0.05 0.03 -0.18 0.18 0.11 0.20 -0.00 -0.05 0.04 -0.04 -0.06 -0.04 -0.01 0.01 -0.00 -0.00 -0.00 -0.04 -0.01 0.00 0.03 0.06 0.05 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.43 -0.12 -0.36 -0.32 -0.21 -0.04 -0.33 0.01 0.19 0.37 0.39 0.12 -0.03 0.01 0.01 0.01 0.01 0.01 -0.07 0.07 -0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.06 -0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.03 0.01 0.01 0.00 0.00 0.01 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.03 -0.02 0.10 -0.02 0.02 -0.09 0.09 0.05 0.11 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.02 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.02 0.02 0.12 -0.04 -0.11 -0.08 -0.05 -0.01 -0.12 0.00 0.07 0.14 0.15 0.04 0.01 -0.06 -0.02 -0.01 -0.05 -0.06 0.44 -0.39 0.06 -0.09 0.12 -0.06 -0.04 0.09 0.06 -0.30 0.15 0.05 0.00 0.01 0.01 -0.00 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 -0.08 -0.04 -0.02 -0.00 -0.01 -0.01 0.05 -0.04 -0.02 -0.01 0.04 0.04 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.04 -0.07 -0.04 0.03 0.10 0.06 -0.30 0.08 -0.04 0.26 -0.26 -0.15 -0.29 -0.00 0.07 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.01 -0.03 -0.01 -0.01 -0.00 -0.01 0.00 0.01 0.04 0.03 0.01 0.02 -0.00 0.00 -0.02 0.04 0.01 -0.08 0.03 0.05 -0.01 0.04 0.07 0.11 0.04 0.03 0.84 -0.07 0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 0.02 0.01 0.00 -0.01 0.01 0.01 -0.03 0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.17 -0.05 -0.04 0.11 -0.00 0.00 -0.25 0.01 -0.06 0.20 -0.15 -0.08 -0.27 -0.04 0.02 0.08 -0.03 -0.08 -0.13 -0.11 -0.04 -0.00 0.07 0.07 0.14 -0.03 -0.10 -0.08 -0.08 -0.04 -0.02 0.18 0.18 -0.00 0.02 0.02 0.39 -0.09 -0.28 0.36 0.23 0.05 -0.37 0.03 0.21 -0.35 -0.31 -0.10 0.01 -0.02 -0.02 -0.00 0.01 0.00 -0.00 -0.02 0.02 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.03 0.01 0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 -0.01 0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.02 -0.00 -0.01 -0.02 -0.01 -0.00 -0.00 0.01 0.01 0.02 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.02 0.02 0.00 -0.01 -0.01 0.03 -0.01 -0.02 0.03 0.02 0.00 -0.03 0.00 0.02 -0.02 -0.02 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.03 -0.02 0.01 -0.03 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.03 0.00 -0.00 0.04 -0.00 0.00 -0.02 0.25 0.23 -0.02 -0.08 -0.06 -0.50 -0.34 -0.28 0.03 -0.07 -0.07 0.48 -0.24 -0.25 0.01 -0.16 -0.15 0.01 0.02 0.02 -0.02 0.02 0.02 0.03 0.03 0.03 -0.03 0.02 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 -0.00 -0.11 0.02 0.08 0.01 0.01 0.01 0.01 -0.10 -0.10 -0.02 0.00 0.01 0.10 0.08 0.02 0.01 -0.03 -0.03 -0.02 0.34 0.34 0.39 -0.08 -0.32 0.23 0.17 0.05 -0.24 0.03 0.15 -0.37 -0.37 -0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.04 0.04 0.05 0.45 0.15 -0.20 0.12 -0.43 -0.44 -0.10 -0.01 -0.00 0.40 -0.07 -0.03 0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.12 -0.05 -0.04 0.00 -0.01 -0.01 -0.21 0.05 0.07 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.00 -0.04 0.03 0.02 0.14 -0.02 -0.03 0.08 -0.14 -0.09 0.15 -0.04 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.02 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.02 0.18 0.06 -0.09 0.01 -0.10 -0.19 -0.02 0.01 0.01 0.13 -0.00 0.01 -0.05 -0.03 -0.04 -0.06 0.04 0.03 -0.04 0.00 0.01 0.00 -0.06 -0.04 0.59 0.27 0.20 -0.01 0.03 0.04 0.58 -0.16 -0.18 0.10 0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.02 -0.01 -0.03 0.03 -0.03 -0.02 0.02 -0.04 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.01 -0.01 -0.03 -0.02 -0.01 0.03 -0.01 -0.02 -0.01 -0.02 -0.01 -0.01 0.07 0.06 -0.00 -0.00 0.00 0.03 0.04 -0.04 0.01 -0.03 -0.04 -0.00 -0.00 0.00 0.03 -0.00 -0.00 -0.05 -0.05 -0.06 0.05 -0.05 -0.03 0.00 -0.08 -0.07 0.03 0.09 0.06 -0.57 -0.24 -0.17 -0.04 0.07 0.08 0.67 -0.16 -0.19 0.00 0.04 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.06 -0.04 -0.04 -0.30 -0.05 0.09 0.00 0.18 0.24 -0.05 0.04 0.01 0.18 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.01 0.01 -0.00 0.00 0.00 0.03 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.07 0.05 0.03 0.40 -0.09 -0.17 0.25 -0.42 -0.29 0.43 -0.20 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.03 0.46 -0.05 -0.09 -0.05 -0.31 0.61 -0.49 -0.26 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.03 0.02 0.01 -0.01 0.00 0.00 0.03 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.03 -0.04 0.22 0.23 0.62 0.12 -0.35 0.02 -0.02 0.60 -0.05 -0.12 -0.08 -0.01 0.16 0.04 -0.04 -0.01 0.08 0.08 -0.15 -0.06 0.02 0.13 0.00 -0.07 -0.01 0.11 0.11 0.02 -0.38 -0.38 0.20 -0.16 -0.27 -0.23 -0.26 -0.13 0.23 -0.12 -0.23 -0.20 -0.32 -0.17 -0.00 -0.03 -0.03 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.06 0.02 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.08 0.05 0.10 -0.10 -0.11 -0.06 0.11 0.04 -0.02 -0.12 0.05 0.11 -0.07 -0.10 -0.06 0.10 0.03 -0.02 0.14 0.03 -0.04 0.39 -0.03 -0.26 0.39 0.23 0.02 0.42 -0.00 -0.22 0.36 0.27 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.00 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.02 0.01 -0.01 -0.00 -0.00 0.02 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.02 0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 0.01 0.01 0.01 -0.00 0.03 0.02 0.01 0.02 0.00 -0.01 0.02 0.02 0.00 -0.02 0.01 -0.03 -0.10 0.04 0.04 0.36 0.02 -0.08 -0.11 -0.06 -0.24 0.25 -0.03 0.00 -0.52 0.08 0.02 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.10 -0.01 0.00 0.04 0.01 0.01 -0.11 -0.07 -0.06 0.03 -0.00 -0.00 -0.12 0.05 0.05 0.08 0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.11 0.01 0.00 -0.04 0.01 0.01 0.30 -0.06 -0.09 0.16 -0.30 -0.19 0.31 -0.11 0.01 -0.02 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.03 -0.03 0.04 -0.02 -0.05 -0.02 -0.03 -0.01 -0.01 -0.00 -0.00 0.01 0.01 0.01 0.05 -0.02 0.02 -0.09 0.08 0.00 0.15 -0.04 0.02 -0.01 -0.10 -0.04 0.13 -0.08 -0.02 -0.35 -0.01 -0.04 -0.04 -0.00 -0.01 -0.03 0.01 -0.00 0.41 0.04 -0.01 -0.08 -0.03 -0.02 0.35 0.21 0.14 -0.07 0.01 0.02 0.38 -0.12 -0.16 -0.35 -0.04 0.01 0.02 0.00 -0.00 0.02 0.00 -0.00 0.01 0.02 0.02 0.01 -0.02 -0.02 -0.01 0.02 0.01 -0.04 0.02 0.01 0.14 -0.06 -0.15 0.02 -0.08 -0.06 0.14 -0.16 0.02 0.04 -0.03 -0.05 0.01 0.05 0.05 0.01 -0.10 -0.10 -0.04 0.04 0.06 -0.01 -0.05 -0.04 0.00 0.05 0.05 -0.00 0.13 0.13 -0.06 -0.02 0.04 -0.05 0.02 0.04 0.08 0.04 -0.00 0.04 0.00 -0.03 0.00 -0.02 -0.03 0.01 -0.02 0.01 -0.00 -0.01 0.02 -0.01 0.03 -0.01 -0.01 0.02 0.00 0.04 0.01 0.01 0.29 0.01 0.03 -0.44 -0.00 -0.01 0.03 0.06 0.05 0.53 0.04 0.03 -0.07 -0.32 -0.20 -0.35 -0.01 -0.01 0.05 -0.13 -0.19 -0.06 -0.04 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.02 0.00 0.00 0.00 -0.01 0.02 -0.00 -0.11 0.11 0.17 -0.07 -0.18 -0.14 -0.02 0.30 0.30 0.11 -0.13 -0.18 0.07 0.17 0.12 0.02 -0.20 -0.21 0.02 -0.35 -0.35 0.20 0.07 -0.07 0.22 -0.01 -0.12 -0.22 -0.12 -0.01 -0.19 -0.05 0.07 0.00 0.02 0.02 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.09 0.00 0.00 -0.09 -0.01 -0.00 -0.01 0.01 0.01 0.10 0.01 0.01 -0.02 -0.06 -0.04 -0.10 -0.00 -0.00 0.02 -0.04 -0.05 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.09 0.02 -0.03 -0.11 -0.06 -0.01 0.05 0.04 0.01 -0.09 -0.02 0.02 0.09 0.05 0.00 -0.02 -0.03 0.00 0.06 -0.01 -0.03 -0.08 0.07 0.12 0.09 0.08 0.03 0.07 -0.04 -0.08 -0.09 -0.12 -0.06 -0.00 0.02 -0.02 0.04 -0.06 0.02 0.01 0.06 -0.06 -0.04 0.05 -0.08 -0.03 0.05 0.01 0.08 0.04 0.04 -0.40 -0.03 -0.04 -0.25 -0.00 -0.00 0.06 0.01 -0.01 0.32 0.03 0.02 -0.08 -0.21 -0.14 0.50 0.00 0.01 -0.13 0.21 0.28 -0.16 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.02 0.02 0.02 -0.02 -0.02 -0.02 -0.01 -0.00 0.01 -0.01 -0.00 -0.02 0.01 0.04 0.01 -0.00 0.00 -0.01 0.04 -0.01 0.28 0.02 -0.13 -0.26 -0.13 0.01 0.13 0.04 -0.02 -0.27 -0.04 0.10 0.28 0.16 0.00 -0.15 -0.05 0.03 0.16 0.04 -0.04 -0.24 0.15 0.29 0.18 0.20 0.10 0.19 -0.10 -0.19 -0.22 -0.32 -0.16 -0.01 -0.01 0.01 -0.01 0.02 -0.01 -0.01 -0.03 0.03 0.01 -0.01 0.02 0.01 -0.01 -0.00 -0.02 -0.01 -0.01 0.09 0.01 0.01 0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.01 -0.01 0.02 0.05 0.04 -0.11 0.00 0.00 0.03 -0.05 -0.06 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.10 -0.29 0.28 0.31 0.28 0.42 0.35 -0.20 -0.31 -0.25 0.21 -0.21 -0.22 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.01 -0.02 0.00 0.01 0.00 0.01 0.02 0.02 0.02 0.00 0.00 0.02 -0.00 0.00 0.04 0.00 -0.00 -0.02 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.00 0.01 0.00 -0.00 -0.00 0.07 -0.00 -0.01 -0.35 0.35 0.38 -0.23 -0.35 -0.29 0.17 0.26 0.21 0.26 -0.25 -0.27 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.03 0.05 0.53 -0.23 -0.30 -0.13 -0.10 0.02 0.03 0.74 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 0.05 -0.17 -0.40 -0.51 0.65 0.33 -0.10 0.00 -0.00 0.00 -0.01 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 -0.18 0.21 0.15 -0.04 -0.05 -0.06 0.43 0.53 0.65 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.06 -0.04 -0.53 0.64 0.45 0.01 0.02 0.02 -0.14 -0.18 -0.22 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.08 0.08 0.70 -0.29 -0.08 -0.04 -0.01 -0.03 -0.04 -0.63 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.06 -0.04 0.17 0.41 0.54 0.55 0.27 -0.09 0.00 0.02 0.02 -0.05 -0.28 -0.21 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.01 0.01 -0.04 -0.10 -0.14 -0.16 -0.08 0.03 0.01 0.04 0.03 -0.08 -0.52 -0.38 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.04 -0.02 0.01 0.16 -0.08 0.59 0.27 0.19 0.00 -0.00 0.13 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.04 0.10 0.13 0.15 0.07 -0.03 -0.01 -0.05 -0.03 0.09 0.54 0.40 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.04 -0.02 0.01 0.18 -0.08 0.56 0.26 0.19 -0.00 0.00 0.15 0.00 0.01 0.01 0.02 -0.01 -0.02 -0.07 -0.02 0.02 0.01 0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.82 0.25 -0.19 -0.07 -0.10 -0.06 -0.17 0.17 0.26 -0.11 -0.20 -0.14 -0.05 0.04 0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.05 -0.03 -0.02 0.02 0.03 -0.02 -0.01 0.00 0.01 0.02 0.01 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.19 0.06 -0.04 0.37 0.54 0.35 0.23 -0.24 -0.36 -0.10 -0.19 -0.13 -0.17 0.13 0.21 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.02 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 0.01 0.03 0.02 0.04 -0.03 -0.05 0.00 0.00 0.00 -0.29 -0.08 0.07 -0.15 -0.22 -0.14 -0.06 0.06 0.09 -0.17 -0.33 -0.23 -0.44 0.34 0.54 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.02 0.03 -0.03 -0.05 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.13 -0.04 0.03 0.27 0.40 0.25 -0.35 0.36 0.54 0.12 0.23 0.15 -0.12 0.09 0.14 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.02 -0.02 -0.01 0.01 -0.03 -0.05 -0.04 0.03 -0.02 -0.03 0.00 0.00 0.00 0.23 0.07 -0.06 -0.09 -0.13 -0.09 0.13 -0.13 -0.19 0.31 0.58 0.40 -0.28 0.21 0.34 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 6 6 6 7 1 1 1 1 1 5 6 1 1 6 1 7 7 6 6 1 6 1 6 6 6 7 7 8 6 1 1 1 298.150 1.00000 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 6 6 6 6 6 7 1 1 1 1 1 5 6 1 1 6 1 7 7 6 6 1 6 1 6 6 6 7 7 8 6 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 11.00931 12.00000 1.00783 1.00783 12.00000 1.00783 14.00307 14.00307 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 14.00307 14.00307 15.99491 12.00000 1.00783 1.00783 1.00783 278.12132 0.99998 -0.00631 -0.0011 0.0063 0.99992 -0.01131 0.00117 0.01131 0.99994 asymmetric 1 0.03145 0.00787 0.00742 0.65532 0.16401 0.15469 672690.3 39.02 51.80 64.16 97.47 103.95 132.14 147.54 167.38 188.69 215.80 232.93 281.84 292.98 331.09 362.43 382.13 451.17 460.82 484.62 597.14 602.88 623.28 645.78 694.06 711.90 733.32 750.74 760.53 824.45 840.26 887.99 936.82 951.24 961.02 1005.13 1033.60 1041.44 1147.16 1175.34 1306.31 1311.57 1363.83 1382.78 1407.34 1435.46 1457.33 1468.97 1504.79 1512.91 1524.64 1536.91 1565.08 1584.38 1612.86 1645.52 1650.12 1687.04 1689.68 1698.73 1757.54 1766.45 1774.63 1873.49 1936.97 1963.43 1970.99 2022.71 2029.36 2042.69 2108.23 2121.81 2133.82 2175.42 2199.43 2215.65 2241.70 2364.71 2405.13 2438.78 2469.71 3408.11 3421.47 4344.27 4433.57 4463.29 4468.10 4471.41 4560.07 4578.96 4580.14 4638.18 4657.87 4663.89 4672.07 4679.74 0.256214 0.275475 0.276419 0.206456 -913.839378 -913.820118 -913.819173 -913.889136 172.863 71.258 147.250 0.000 0.000 1.377 0.889 2.981 42.767 0.889 2.981 34.224 171.085 65.296 68.881 1 0.593 1.984 6.030 2 0.594 1.982 5.468 3 0.595 1.980 5.044 4 0.598 1.970 4.218 5 0.598 1.967 4.091 6 0.602 1.955 3.620 7 0.605 1.947 3.405 8 0.608 1.936 3.160 9 0.612 1.922 2.929 10 0.618 1.903 2.672 11 0.622 1.889 2.528 12 0.636 1.846 2.171 13 0.639 1.835 2.100 14 0.652 1.795 1.878 15 0.664 1.760 1.717 16 0.671 1.736 1.625 17 0.701 1.648 1.343 18 0.706 1.635 1.309 19 0.718 1.602 1.227 20 0.778 1.438 0.909 21 0.782 1.429 0.895 22 0.794 1.398 0.848 23 0.808 1.363 0.799 24 0.839 1.289 0.704 25 0.850 1.262 0.671 26 0.865 1.229 0.634 27 0.877 1.202 0.606 28 0.884 1.187 0.590 29 0.929 1.090 0.498 30 0.941 1.066 0.478 31 0.977 0.996 0.421 0.108897e-94 -94.962983 -218.660349 0.771366e+23 22.887261 52.699865 0.314308e+08 7.497356 17.263300 0.200000e+01 0.301030 0.693147 0.182308e+09 8.260805 19.021207 0.673085e+07 6.828070 15.722212 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.6128 -0.2753 1.1664 14.6619 -135.5290 -117.8735 -125.6470 0.9357 -5.4686 -6.4496 -9.1792 8.4763 0.7029 0.9357 -5.4686 -6.4496 -448.6467 8.0956 2.6185 -92.2397 -14.6310 27.7775 -56.0728 -0.0111 -13.0314 -39.5536 -8310.5841 -1347.3507 -906.2919 40.1768 -45.8676 -50.1150 -25.8692 -21.8040 -12.2626 -1515.5833 -1521.6542 -406.9354 -231.5463 16.7470 -15.6890 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -914.0955921 0.819939 0. 0.751278 1.256E-9 9.094E-7 0.2562142 0.2754746 -913.8201175 -913.8191733 -913.8891364 -6.8345667,6.2624748,0.5720919,0.648976,-4.0528398,-4.8283139 C01 [X(C14H13B1N5O1)] -5.7484771 -0.1170501 0.4647433 0.2605012 0.1254879 0.1474185 0.3662333 0.0729765 0.0114926 -0.0834501 -0.0476788 0.0028086 -0.3332829 -0.2243839 -0.1824049 -0.2566541 -0.1951428 0.0087281 -0.1899369 0.0504508 -0.0027317 0.049094 -0.0071116 -0.0202979 0.2847171 0.1230175 0.1028511 0.1612961 0.1548606 0.0701401 0.1077667 0.2249311 0.2038372 0.0241063 -0.0006106 0.0864923 -0.0961463 -0.0045141 -0.1346713 -0.095388 -0.156637 -0.1472216 -0.0336924 0.0123957 -0.0352598 0.003649 0.035263 0.0699658 0.5200709 -0.1424934 0.1020651 -0.2679207 -0.1459099 -0.0457002 0.2158772 -0.1396585 -0.0603988 0.0024659 -0.0350168 0.0285801 -0.0293182 0.0932223 0.0007654 0.032031 0.0027653 0.0970773 0.0983245 0.0592261 -0.0587027 -0.0340496 0.0970932 -0.0051304 -0.015383 0.0124435 0.10959 0.060396 0.0010643 0.0364969 0.031454 0.0736136 -0.0562746 0.0127197 -0.0438 0.0545321 0.075461 -0.0329049 -0.001568 -0.0290958 0.0529836 -0.0507778 -0.0136496 -0.0556021 0.0831617 0.0973103 0.0881781 -0.021464 0.0084076 0.1210429 0.0055648 -0.0039118 0.0081666 0.103592 -1.1619649 0.9496366 -0.6281361 1.9446453 -0.136034 0.3967777 -2.7329687 0.8047761 -0.2521133 1.6685726 -0.9011313 0.6716756 -3.6858071 1.3409373 -1.0742922 2.2500962 -0.8255155 0.54052 0.1490602 -0.061161 -0.0138178 0.224401 -0.0432124 0.0073563 -0.4523331 0.0945931 -0.1114015 -0.1143118 -0.0123264 0.0227145 0.1408681 -0.0617569 0.0714249 -0.4392631 0.207117 -0.0952888 1.3077382 -0.3704136 0.1650335 4.2519935 -1.5354236 1.3486038 0.9076201 -0.0254201 0.1692617 -0.0032929 0.0552518 0.0128129 -0.1728814 0.1184162 -0.1349683 0.1185279 -0.2033303 0.1251675 1.6036224 -0.8151028 0.6665953 0.1292529 -0.4767823 0.0227127 0.8902768 -0.2950314 -0.28799 2.0297898 -1.1070728 0.7034786 -0.8007993 -0.3057744 -0.2566808 0.1441206 -0.0373331 -0.3708675 3.8787653 -0.9970401 0.800205 0.5920563 -0.3169673 -0.1632103 -0.0614063 -0.2756218 -0.1346897 -1.6848024 0.665105 -0.463023 -1.6693746 0.8486001 -0.1869363 -1.0929216 0.5712697 -0.1474819 -0.0173029 0.061947 0.046595 0.0755977 -0.0120658 -0.0407323 0.0373067 -0.0490285 0.0288641 -1.7434042 0.6348051 -0.5157661 0.9742244 -0.1739887 0.4563885 1.2116397 -0.1770605 0.574319 0.0003103 -0.0467706 -0.0544187 -0.0451921 0.0145794 -0.0628508 -0.0607654 -0.047075 -0.0109487 -3.6407768 0.9960986 -0.7703324 -0.4076576 0.1649091 -0.024748 0.0440704 0.0501237 0.0568594 0.8949772 -0.3210771 0.00084 -1.0067087 0.3889127 -0.1402954 -1.0722527 0.2756754 0.0047043 0.6838892 0.0041988 0.2356307 1.2236499 -0.057995 0.2738394 0.9951506 -0.1694853 0.3566662 -0.6782882 0.0351947 -0.1094471 -0.7092631 -0.1884383 -0.1585814 -0.5590745 0.0903402 -0.4262533 -0.7935061 0.1572838 -0.0351436 0.55477 -0.4426698 0.0706003 0.6140927 -0.1595366 -0.2269236 -4.7320958 1.8436861 -0.9720669 -0.8597834 -0.0736457 -0.3532019 -0.3190661 -0.0212556 -0.3687847 1.6703645 -0.7026183 0.2290774 -1.1994923 0.8335863 -0.2199334 -0.7660976 0.284777 0.174865 0.03081 -0.0431672 0.0346618 0.2935219 -0.2046469 0.1168539 0.062263 0.0671986 0.0339661 -0.1883678 0.0491814 -0.0535572 -0.0589089 0.0263597 -0.0295179 -0.0159991 -0.0322666 0.0657916 -0.0025055 0.0251524 -0.0603504 0.1467 -0.0115818 0.0586399 0.2738884 -0.1006066 -0.0913077 583.5965881|-69.9232995|195.6655062|47.3855321|4.2222708|158.8484573 0.000000418 0.000000859 0.000000546 0.000000215 0.000001458 0.000000967 -0.000000140 0.000001429 0.000001711 -0.000000462 0.000000644 0.000001815 -0.000000464 0.000000005 0.000001364 -0.000000087 0.000000624 0.000000757 -0.000000168 0.000001688 0.000001999 0.000000362 0.000001276 -0.000000108 0.000000500 0.000002132 0.000000730 -0.000000800 0.000000403 0.000002368 -0.000000604 -0.000000326 0.000001451 -0.000000216 -0.000000369 0.000000192 0.000000129 -0.000000512 -0.000000787 -0.000000276 -0.000001206 -0.000000106 0.000000006 -0.000001069 -0.000000839 -0.000000148 -0.000001546 0.000001069 0.000000597 0.000000587 -0.000002218 0.000000493 0.000000205 -0.000000575 -0.000000705 -0.000000523 0.000000589 0.000000045 -0.000000626 -0.000000490 -0.000000392 -0.000000731 0.000000087 -0.000000674 -0.000001217 0.000000401 0.000000339 0.000000189 -0.000000804 0.000000615 0.000000496 -0.000001298 -0.000000019 -0.000001034 -0.000000712 -0.000000395 -0.000001549 -0.000000544 0.000000373 -0.000000609 -0.000001479 0.000000685 -0.000000377 -0.000002126 -0.000000587 -0.000002123 -0.000000397 0.000000085 0.000000147 -0.000000970 0.000000364 -0.000000152 -0.000000340 0.000000481 0.000000053 -0.000001035 0.000000171 0.000000342 -0.000000192 0.000000256 0.000001433 -0.000001026 264.99369999999993 AuxInfo=1/0/N:31,3,2,4,13,1,5,16,26,27,21,23,25,20,12,29,28,19,18,6,30/E:(3,4)(6,7)(9,10)(11,12)(16,17)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.4,16.1,17.1,18.2,19.2/rA:34nC3C3C3C3C3NHHHHHB4CHHC3HN2N2C3C3HC3HC3C2C2N1N1OCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s12;s12;;s19s20;s21;s18s20;s23;s20;s25;s25;s27;s26;s16;s30;s31;s31;s31;/rC:-2.3328,-.0939,1.3399;-3.6297,-.458,1.6702;-4.2351,-1.5021,.9756;-3.5153,-2.1587,-.0217;-2.2227,-1.7455,-.2998;-1.657,-.7323,.373;-5.2559,-1.8077,1.2136;-1.7766,.7045,1.835;-4.1514,.0742,2.466;-3.9483,-2.985,-.5856;-1.5825,-2.2079,-1.0538;-.224,-.185,-.0823;-.5846,.9309,-1.3978;-.8546,.2886,-2.2481;.3849,1.4206,-1.5683;-1.6325,1.8495,-1.0762;-1.4882,2.7214,-.428;.3912,.6054,1.0105;.5516,-1.2781,-.7037;2.5134,-.1696,.1601;1.828,-1.1961,-.6288;2.4622,-1.9382,-1.1406;1.6682,.6272,1.0589;2.1854,1.244,1.8122;3.8861,-.0052,.1168;4.7122,-.8012,-.7403;4.5517,.9767,.919;5.0776,1.7774,1.5717;5.3702,-1.4504,-1.4396;-2.8995,1.4868,-1.3424;-3.9125,2.3333,-.8611;-3.8214,3.348,-1.2839;-4.873,1.9024,-1.1683;-3.884,2.4009,.2412; Gaussian 16 27-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C14H13BN5O)] 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 0 264.99369999999993 AuxInfo=1/0/N:31,3,2,4,13,1,5,16,26,27,21,23,25,20,12,29,28,19,18,6,30/E:(3,4)(6,7)(9,10)(11,12)(16,17)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.4,16.1,17.1,18.2,19.2/rA:34nC3C3C3C3C3NHHHHHB4CHHC3HN2N2C3C3HC3HC3C2C2N1N1OCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s12;s12;;s19s20;s21;s18s20;s23;s20;s25;s25;s27;s26;s16;s30;s31;s31;s31;/rC:-2.3328,-.0939,1.3399;-3.6296,-.458,1.6702;-4.2351,-1.5021,.9756;-3.5153,-2.1587,-.0217;-2.2227,-1.7455,-.2998;-1.657,-.7323,.373;-5.2559,-1.8077,1.2136;-1.7766,.7045,1.835;-4.1514,.0742,2.466;-3.9483,-2.985,-.5856;-1.5825,-2.2079,-1.0538;-.224,-.185,-.0823;-.5846,.9309,-1.3978;-.8546,.2886,-2.2481;.3849,1.4206,-1.5683;-1.6325,1.8495,-1.0762;-1.4882,2.7214,-.428;.3912,.6054,1.0105;.5516,-1.2781,-.7037;2.5134,-.1696,.1601;1.828,-1.1961,-.6288;2.4622,-1.9382,-1.1406;1.6682,.6272,1.0589;2.1854,1.244,1.8122;3.8861,-.0052,.1168;4.7122,-.8012,-.7403;4.5517,.9767,.919;5.0776,1.7774,1.5717;5.3702,-1.4504,-1.4396;-2.8995,1.4868,-1.3424;-3.9125,2.3333,-.8611;-3.8214,3.348,-1.2839;-4.873,1.9024,-1.1683;-3.884,2.4009,.2412; chk=8_TS_OMe.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 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 14 14 12 12 1 12 1 12 12 12 14 14 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 2 2 0 0 1 0 1 0 0 0 2 2 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "8_TS_OMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 951 A 833 A 833 1292 951 73 72 1510.1301865158 34 34 34 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 -0.0267800671 0.000000 1.386907 0.000000 2.394657 1.392477 0.000000 2.741449 2.401606 1.394230 0.000000 2.329932 2.741895 2.394938 1.385230 0.000000 1.341349 2.376853 2.757259 2.375653 1.341385 0.000000 3.390820 2.162124 1.091841 2.163079 3.390383 3.849099 0.000000 1.091826 2.193784 3.413523 3.829978 3.280160 2.053403 4.336288 0.000000 2.145607 1.090328 2.170922 3.402796 3.831570 3.354593 2.515957 2.536764 0.000000 3.830915 3.402320 2.172292 1.090097 2.143749 3.353169 2.516588 4.918210 4.325792 0.000000 3.280487 3.830516 3.413648 2.191664 1.091849 2.053916 4.335354 4.106736 4.918950 2.533785 0.000000 2.545190 3.839823 4.352338 3.838207 2.545079 1.600076 5.443603 2.622587 4.688857 4.686557 2.623252 0.000000 3.406091 4.540253 4.987826 4.475262 3.324506 2.655514 6.011701 3.453008 5.327726 5.225755 3.311517 1.762294 0.000000 3.899358 4.859124 5.002635 4.245596 3.131330 2.925028 5.979084 4.206525 5.756494 4.801186 2.861563 2.304843 1.099276 0.000000 4.258792 5.489401 6.029721 5.514921 4.293365 3.545791 7.069617 4.094819 6.218206 6.257106 4.159461 2.270861 1.099427 1.810977 0.000000 3.178806 4.105577 4.713391 4.552127 3.724950 2.960764 5.634468 3.131617 4.695044 5.382923 4.057722 2.666575 1.430127 2.101131 2.120352 0.000000 3.429979 4.369986 5.229987 5.299875 4.528699 3.549324 6.115798 3.045034 4.740807 6.216079 4.969696 3.188171 2.227695 3.103600 2.549637 1.095968 0.000000 2.831534 4.211078 5.083813 4.895533 3.751819 2.528012 6.144429 2.321388 4.799534 5.854027 4.008905 1.482378 2.618821 3.502963 2.704673 3.161911 3.174751 0.000000 3.728025 4.877547 5.077652 4.216645 2.842221 2.516911 6.138688 3.974461 5.830397 4.814167 2.354008 1.477373 2.579276 2.610962 2.838776 3.832885 4.498077 2.551820 0.000000 4.988269 6.332469 6.926933 6.350943 5.012520 4.213513 8.009680 4.687537 7.056586 7.087705 4.733317 2.748129 3.638077 4.165602 3.169669 4.774239 4.971525 2.413996 2.413200 0.000000 4.733149 5.967905 6.279237 5.463141 4.100985 3.655632 7.345077 4.761917 6.851597 6.047082 3.582688 2.351968 3.306999 3.467351 3.132508 4.631506 5.136547 2.827927 1.281215 1.464892 0.000000 5.704922 6.870371 7.037223 6.085333 4.763645 4.551123 8.070233 5.814258 7.797228 6.519059 4.054614 3.377790 4.192973 4.145618 3.972388 5.578285 6.150198 3.922513 2.068099 2.195993 1.102190 0.000000 4.075151 5.442295 6.276126 5.983120 4.755535 3.657266 7.341392 3.531956 6.012748 6.877322 4.802960 2.354264 3.347082 4.173170 3.029702 4.116735 4.069335 1.278107 2.825583 1.468703 2.489691 3.471259 0.000000 4.735701 6.060662 7.033023 6.887626 5.729664 4.554214 8.064988 3.998555 6.476904 7.826622 5.858881 3.381765 4.251451 5.161376 3.834195 4.825513 4.549306 2.066300 3.919203 2.198941 3.469963 4.349966 1.102424 0.000000 6.338654 7.687961 8.302555 7.709596 6.365526 5.596442 9.382362 5.960028 8.374144 8.411334 6.010653 4.118867 4.812242 5.305948 4.139011 5.942915 6.050965 3.658680 3.662329 1.383237 2.492028 2.710188 2.491315 2.706923 0.000000 7.379630 8.689891 9.137255 8.369632 7.012717 6.466079 10.207529 7.141660 9.466218 8.932887 6.457551 5.017819 5.611442 5.869376 4.934326 6.884309 7.137956 4.869767 4.187991 2.458536 2.913238 2.552524 3.813572 4.133155 1.432007 0.000000 6.979963 8.340122 9.129942 8.705891 7.401939 6.462721 10.199479 6.400038 8.885480 9.497842 7.187636 5.015950 5.634868 6.303335 4.873083 6.556494 6.429572 4.178072 4.870148 2.458614 3.812554 4.135755 2.907999 2.543417 1.431988 2.437173 0.000000 7.646558 8.990195 9.891271 9.584896 8.319148 7.286319 10.943638 6.942651 9.427370 10.430797 8.193469 5.890167 6.449467 7.210993 5.657702 7.214080 6.928246 4.863255 5.915957 3.515504 4.923839 5.291732 3.634568 2.950852 2.591124 3.482510 1.159186 0.000000 8.300720 9.573563 9.904451 9.025782 7.683654 7.292637 10.958185 8.151291 10.403794 9.482544 7.004490 5.893973 6.413468 6.513525 5.754416 7.749817 8.091050 5.917770 4.877547 3.515844 3.642727 2.963759 4.925860 5.289377 2.591073 1.159107 3.481901 4.424033 0.000000 3.164629 3.659436 4.011301 3.925934 3.463136 3.067695 4.789590 3.459661 4.250520 4.655138 3.933006 3.397174 2.381306 2.537212 3.292738 1.344448 2.086106 4.140270 4.467970 5.856618 5.482352 6.365448 5.231545 5.988825 7.099256 7.970843 7.803504 8.497699 8.776361 0.000000 3.637504 3.778761 4.264698 4.586956 4.450586 4.001021 4.822597 3.805816 4.028670 5.325625 5.107704 4.533556 3.650965 3.931339 4.449757 2.340649 2.493021 5.001043 5.744164 6.971290 6.742696 7.678586 6.143398 6.746598 8.200178 9.177377 8.755121 9.330054 10.040918 1.405168 0.000000 4.576824 4.821751 5.366507 5.657725 5.428493 4.907002 5.905647 4.571346 4.988824 6.372675 5.994453 5.183335 4.041304 4.369394 4.635560 2.660827 2.563016 5.525629 6.392255 7.388368 7.279689 8.212685 6.559538 7.077700 8.521253 9.504373 8.976954 9.477067 10.369921 2.077832 1.102997 0.000000 4.090134 3.895448 4.073486 4.432807 4.591927 4.433937 4.425478 4.476945 4.131727 5.008130 5.266378 5.210528 4.403041 4.462948 5.295023 3.242241 3.560293 5.843076 6.305379 7.785646 7.402370 8.279861 7.026680 7.690094 9.056080 9.968352 9.697410 10.321777 10.781405 2.024329 1.096710 1.791388 0.000000 3.136483 3.206235 3.986886 4.581946 4.499499 3.846271 4.532067 3.139951 3.230235 5.449373 5.311755 4.493003 3.966533 4.453747 4.739084 2.666278 2.508113 4.700356 5.839751 6.894972 6.806067 7.810999 5.885742 6.375255 8.135100 9.225580 8.581963 9.081346 10.163610 2.076737 1.104733 1.796387 1.792589 0.000000 C14H13BN5O(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 0 264.99369999999993 AuxInfo=1/0/N:31,3,2,4,13,1,5,16,26,27,21,23,25,20,12,29,28,19,18,6,30/E:(3,4)(6,7)(9,10)(11,12)(16,17)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.4,16.1,17.1,18.2,19.2/rA:34nC3C3C3C3C3NHHHHHB4CHHC3HN2N2C3C3HC3HC3C2C2N1N1OCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s12;s12;;s19s20;s21;s18s20;s23;s20;s25;s25;s27;s26;s16;s30;s31;s31;s31;/rC:-2.3327,-.0962,1.3379;-3.6306,-.4593,1.6654;-4.2373,-1.4992,.9657;-3.5178,-2.1527,-.0338;-2.2242,-1.7409,-.3089;-1.6572,-.7316,.3688;-5.2589,-1.804,1.2014;-1.7755,.6991,1.8371;-4.152,.0704,2.463;-3.9518,-2.9759,-.6017;-1.5841,-2.2011,-1.0643;-.2228,-.185,-.0827;-.5801,.9373,-1.3937;-.8504,.2992,-2.247;.3905,1.4259,-1.5612;-1.6266,1.8564,-1.069;-1.4812,2.7252,-.4169;.3929,.5994,1.0141;.5514,-1.2769,-.7081;2.5144,-.1758,.1623;1.8278,-1.1976,-.6317;2.4612,-1.9386,-1.1462;1.6699,.6187,1.0638;2.1875,1.2313,1.8202;3.8875,-.0137,.121;4.7129,-.8075,-.7388;4.5542,.9634,.9281;5.081,1.7602,1.5848;5.3704,-1.4549,-1.4403;-2.8939,1.4973,-1.338;-3.9058,2.3436,-.8539;-3.8125,3.3599,-1.2722;-4.8669,1.9158,-1.1639;-3.8783,2.4063,.2487; 0.6553240 0.1640115 0.1546914 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 936 936 936 936 936 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -914.621448595318 -914.736519490100 -0.115070894782 -915.091721790090 -0.355202299990 -915.092487431802 -0.000765641712 -915.092537824654 -0.000050392852 -915.092559227557 -0.000021402903 -915.092560740997 -0.000001513440 -915.092561337241 -0.000000596244 -915.092561655086 -0.000000317845 -915.092561861584 -0.000000206499 -915.092562081872 -0.000000220288 -915.092562170987 -0.000000089115 -915.092562192641 -0.000000021654 -915.092562197324 -0.000000004683 -915.092562198943 -0.000000001619 -915.092562200029 -0.000000001086 -915.092562200566 -0.000000000537 -915.092562200860 -0.000000000294 -915.092562201005 -0.000000000146 -915.092562201077 -0.000000000072 -915.092562201113 -0.000000000035 -915.092562201 21 0.8189 9.103892468039e+02 -5.149558388499e+03 1.813973173045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571034936 LenY= 1570129584 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. 0.8189 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 C C C C C N H H H H H B C H H C H N N C C H C H C C C N N O C H H H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 13 1 13 1 13 13 13 14 14 17 13 1 1 1 0.00333 -0.00138 0.00098 -0.00100 0.00100 -0.01557 -0.00024 -0.00023 0.00007 0.00000 -0.00022 0.03447 -0.04029 0.00446 0.00692 0.05504 -0.00929 -0.00666 -0.01104 -0.01309 0.00617 -0.00132 0.00457 -0.00096 0.01503 -0.01628 -0.01642 0.00531 0.00520 0.02582 -0.00298 0.00184 -0.00030 0.00158 3.74580 -1.55070 1.09933 -1.12242 1.12437 -5.03111 -1.05047 -1.01723 0.33049 0.02064 -0.98737 49.43658 -45.28849 19.93643 30.92728 61.87860 -41.53511 -2.15163 -3.56642 -14.71180 6.94088 -5.88626 5.13449 -4.28927 16.90112 -18.30017 -18.45361 1.71648 1.67986 -15.65129 -3.35444 8.23262 -1.33098 7.07048 1.33660 -0.55333 0.39227 -0.40051 0.40120 -1.79523 -0.37483 -0.36297 0.11793 0.00736 -0.35232 17.64020 -16.16006 7.11381 11.03562 22.07982 -14.82076 -0.76775 -1.27259 -5.24953 2.47668 -2.10037 1.83211 -1.53052 6.03074 -6.52995 -6.58471 0.61248 0.59941 -5.58477 -1.19695 2.93760 -0.47493 2.52292 1.24947 -0.51726 0.36670 -0.37440 0.37505 -1.67820 -0.35040 -0.33931 0.11024 0.00688 -0.32935 16.49027 -15.10661 6.65008 10.31623 20.64048 -13.85462 -0.71771 -1.18963 -4.90733 2.31523 -1.96345 1.71268 -1.43075 5.63761 -6.10428 -6.15546 0.57256 0.56034 -5.22071 -1.11892 2.74611 -0.44397 2.35846 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 -0.006110 0.002151 -0.005900 0.000548 -0.005525 -0.018471 0.001169 -0.004273 0.000092 -0.000091 -0.000971 -0.021801 0.061411 0.002909 0.006078 -0.386371 -0.047771 0.036650 0.049870 0.026204 -0.052024 -0.003261 -0.034117 -0.002133 -0.129495 0.010550 0.006161 -0.074964 -0.076939 -0.303760 0.008655 0.004524 0.007766 0.004547 -0.003669 -0.000909 0.003721 0.000776 0.006840 0.014398 -0.000258 0.000346 -0.000577 0.000896 0.002020 0.007587 -0.010218 0.003162 -0.003628 -0.072040 0.027920 0.017878 -0.046930 -0.010670 0.005339 0.003221 0.023575 0.000027 0.049517 -0.005948 0.002058 0.024881 0.034456 -0.038372 -0.002673 0.000623 -0.003968 -0.003434 0.009779 -0.001242 0.002179 -0.001324 -0.001315 0.004072 -0.000911 0.003927 0.000485 -0.000805 -0.001049 0.014215 -0.051192 -0.006071 -0.002450 0.458411 0.019851 -0.054528 -0.002941 -0.015534 0.046686 0.000041 0.010542 0.002106 0.079978 -0.004602 -0.008219 0.050083 0.042483 0.342132 -0.005982 -0.005147 -0.003798 -0.001113 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 -0.005349 0.003740 -0.004704 0.000912 -0.004732 0.002523 0.001112 0.001139 0.000901 0.000827 -0.000483 -0.005025 0.001357 -0.007485 -0.011019 0.063641 0.014031 -0.008549 0.024471 0.009935 0.004584 -0.003818 0.000057 0.000901 -0.032056 -0.010620 0.013531 -0.021895 -0.003897 0.022130 -0.006718 -0.007016 -0.001581 -0.003311 0.011716 -0.003538 0.005058 -0.000411 0.003786 -0.003977 -0.000570 0.000267 -0.001063 -0.000035 -0.000343 0.004389 -0.020567 -0.006784 -0.002266 -0.098942 0.003227 0.002944 -0.028747 -0.009924 -0.008323 -0.002618 -0.000072 0.002214 0.034559 -0.014505 0.007869 0.007827 0.021796 -0.065409 -0.003161 -0.000169 -0.000641 -0.005695 -0.016249 0.003234 -0.012951 0.000655 -0.010224 0.001927 -0.001187 -0.003365 -0.000806 -0.000062 0.000414 -0.034525 0.089469 0.003037 0.003318 -0.515160 0.020784 0.042201 0.073127 0.034824 -0.068790 0.002112 -0.047122 0.001930 -0.196237 0.030502 0.032643 -0.129366 -0.126108 -0.415371 0.002538 0.000312 -0.000461 0.002443 -0.3898 0.6807 0.6203 0.8425 0.5355 -0.0582 0.3718 -0.4999 0.7822 -0.0154 -0.0103 0.0257 -2.068 -1.385 3.453 -0.738 -0.494 1.232 -0.69 -0.462 1.152 1 C 13 0.4838 -0.613 0.6247 -0.067 0.6857 0.7248 0.8726 0.3925 -0.2907 -0.0072 0.0021 0.005 -0.96 0.288 0.673 -0.343 0.103 0.24 -0.32 0.096 0.224 2 C 13 -0.1872 0.6367 0.748 0.9422 0.3319 -0.0467 -0.278 0.696 -0.662 -0.0101 -0.0078 0.0179 -1.357 -1.048 2.405 -0.484 -0.374 0.858 -0.453 -0.35 0.802 3 C 13 0.3001 -0.3436 0.8899 0.7124 -0.5397 -0.4486 0.6344 0.7686 0.0828 -0.0017 1.0E-4 0.0016 -0.23 0.016 0.215 -0.082 0.006 0.077 -0.077 0.005 0.072 4 C 13 -0.3544 0.442 0.8241 0.8934 0.4203 0.1587 -0.2762 0.7924 -0.5438 -0.0084 -0.0071 0.0155 -1.131 -0.95 2.081 -0.404 -0.339 0.742 -0.377 -0.317 0.694 5 C 13 0.9814 -0.0832 0.1732 -0.1838 -0.1431 0.9725 0.0561 0.9862 0.1557 -0.0194 0.0045 0.0148 -0.748 0.175 0.573 -0.267 0.062 0.204 -0.249 0.058 0.191 6 N 14 -0.0916 0.6391 0.7636 0.6217 -0.5623 0.5452 0.7779 0.5247 -0.3458 -0.0018 -3.0E-4 0.0022 -0.979 -0.18 1.159 -0.35 -0.064 0.414 -0.327 -0.06 0.387 7 H 1 0.9378 -0.3126 -0.151 0.3453 0.7956 0.4979 -0.0355 -0.519 0.854 -0.0047 -0.0013 0.006 -2.505 -0.675 3.18 -0.894 -0.241 1.135 -0.836 -0.225 1.061 8 H 1 -0.5285 0.846 0.071 0.6021 0.3146 0.7338 -0.5984 -0.4305 0.6757 -0.0012 -7.0E-4 0.0019 -0.644 -0.391 1.035 -0.23 -0.139 0.369 -0.215 -0.13 0.345 9 H 1 0.0154 0.0289 0.9995 0.8696 -0.4938 9.0E-4 0.4935 0.8691 -0.0327 -8.0E-4 -6.0E-4 0.0014 -0.431 -0.299 0.73 -0.154 -0.107 0.26 -0.144 -0.1 0.243 10 H 1 0.6687 0.0045 0.7435 0.7247 0.2193 -0.6532 -0.166 0.9757 0.1434 -0.0014 -8.0E-4 0.0022 -0.723 -0.431 1.154 -0.258 -0.154 0.412 -0.241 -0.144 0.385 11 H 1 0.4115 0.7002 0.5834 0.9062 -0.2463 -0.3437 0.097 -0.6701 0.7359 -0.0241 -0.0221 0.0462 -4.131 -3.784 7.915 -1.474 -1.35 2.824 -1.378 -1.262 2.64 12 B 11 0.0913 -0.6161 0.7824 0.6752 0.6158 0.4061 0.732 -0.4912 -0.4721 -0.124 0.0503 0.0738 -16.645 6.747 9.899 -5.939 2.407 3.532 -5.552 2.25 3.302 13 C 13 0.512 0.0957 0.8536 0.505 0.7704 -0.3892 0.6948 -0.6304 -0.3461 -0.0098 -0.0033 0.0131 -5.229 -1.75 6.978 -1.866 -0.624 2.49 -1.744 -0.584 2.328 14 H 1 0.5126 0.838 -0.1869 0.286 0.0386 0.9574 0.8096 -0.5443 -0.2199 -0.0111 -0.003 0.0141 -5.927 -1.597 7.524 -2.115 -0.57 2.685 -1.977 -0.533 2.51 15 H 1 0.9712 -0.2364 -0.03 0.2163 0.8219 0.527 -0.0999 -0.5183 0.8493 -0.3988 -0.3856 0.7844 -53.516 -51.746 105.262 -19.096 -18.464 37.56 -17.851 -17.261 35.112 16 C 13 0.9839 -0.1785 0.0076 -0.1157 -0.6039 0.7887 0.1362 0.7768 0.6148 -0.0503 0.0035 0.0468 -26.833 1.848 24.985 -9.575 0.659 8.915 -8.951 0.616 8.334 17 H 1 -0.0564 -0.42 0.9058 0.7133 0.6178 0.3309 0.6986 -0.6647 -0.2647 -0.0743 0.0306 0.0437 -2.865 1.181 1.684 -1.022 0.421 0.601 -0.956 0.394 0.562 18 N 14 -0.2251 0.7748 -0.5908 0.5378 0.6044 0.5877 0.8125 -0.1854 -0.5527 -0.1098 0.046 0.0638 -4.235 1.772 2.462 -1.511 0.632 0.879 -1.413 0.591 0.821 19 N 14 0.1798 -0.6718 0.7186 -0.0683 0.7202 0.6904 0.9813 0.1732 -0.0836 -0.0506 0.0218 0.0288 -6.787 2.922 3.865 -2.422 1.043 1.379 -2.264 0.975 1.289 20 C 13 0.9818 0.1077 0.1565 -0.1794 0.7964 0.5776 -0.0625 -0.5951 0.8012 -0.0528 -0.0456 0.0984 -7.092 -6.117 13.208 -2.531 -2.183 4.713 -2.366 -2.04 4.406 21 C 13 0.898 0.3199 0.3022 -0.0998 -0.5209 0.8478 -0.4286 0.7914 0.4358 -0.0055 -9.0E-4 0.0065 -2.936 -0.506 3.442 -1.048 -0.181 1.228 -0.979 -0.169 1.148 22 H 1 1.0 0.0024 0.0041 -0.0047 0.6569 0.754 9.0E-4 0.754 -0.6569 -0.0341 -0.0305 0.0646 -4.578 -4.094 8.673 -1.634 -1.461 3.095 -1.527 -1.366 2.893 23 C 13 0.9233 -0.0299 -0.383 -0.1513 0.888 -0.4342 0.3531 0.4588 0.8154 -0.0031 -0.0011 0.0042 -1.644 -0.571 2.215 -0.587 -0.204 0.79 -0.548 -0.191 0.739 24 H 1 0.9928 0.0935 -0.0742 -0.0181 0.7324 0.6807 0.118 -0.6745 0.7288 -0.1351 -0.1321 0.2672 -18.129 -17.724 35.852 -6.469 -6.324 12.793 -6.047 -5.912 11.959 25 C 13 0.0616 -0.7009 0.7106 0.8283 0.4332 0.3554 -0.5569 0.5667 0.6072 -0.0359 -0.0012 0.0372 -4.823 -0.165 4.988 -1.721 -0.059 1.78 -1.609 -0.055 1.664 26 C 13 0.072 -0.6607 0.7471 0.8943 -0.2889 -0.3417 0.4416 0.6928 0.5701 -0.0363 -0.0012 0.0375 -4.875 -0.163 5.038 -1.74 -0.058 1.798 -1.626 -0.054 1.681 27 C 13 0.4533 0.6831 0.5725 0.8874 -0.2855 -0.362 0.0839 -0.6722 0.7356 -0.0981 -0.0711 0.1692 -3.782 -2.743 6.525 -1.35 -0.979 2.328 -1.262 -0.915 2.177 28 N 14 -0.5663 0.5636 0.6014 0.8207 0.4525 0.3488 0.0756 -0.6911 0.7188 -0.0962 -0.0698 0.166 -3.711 -2.693 6.404 -1.324 -0.961 2.285 -1.238 -0.898 2.136 29 N 14 0.7428 0.5328 0.4054 0.6655 -0.6535 -0.3605 -0.0729 -0.5376 0.84 -0.3236 -0.2901 0.6136 23.414 20.988 -44.403 8.355 7.489 -15.844 7.81 7.001 -14.811 30 O 17 -0.0599 -0.5383 0.8406 0.4667 0.7293 0.5003 0.8824 -0.4223 -0.2076 -0.0074 -0.0052 0.0126 -0.991 -0.702 1.693 -0.353 -0.25 0.604 -0.33 -0.234 0.565 31 C 13 -0.1571 -0.2408 0.9578 0.5847 0.7589 0.2868 0.7959 -0.6051 -0.0216 -0.0052 -0.0047 0.0099 -2.773 -2.489 5.262 -0.989 -0.888 1.878 -0.925 -0.83 1.755 32 H 1 0.1329 0.7985 0.5871 -0.0367 -0.588 0.808 0.9905 -0.1289 -0.0488 -0.0046 -0.0034 0.008 -2.438 -1.832 4.27 -0.87 -0.654 1.524 -0.813 -0.611 1.424 33 H 1 PT13330.100S 2024-06-27T17:24:56.000 -19.31394 -14.53167 -14.43413 -14.43379 -14.41355 -14.41231 -10.37849 -10.37828 -10.36185 -10.36087 -10.36032 -10.35958 -10.34901 -10.34781 -10.33631 -10.33578 -10.33342 -10.32701 -10.32653 -10.28835 -6.85866 -1.20568 -1.12771 -1.03554 -1.01356 -1.00191 -0.97443 -0.96473 -0.93139 -0.92109 -0.89149 -0.81668 -0.80098 -0.79078 -0.78162 -0.73214 -0.71669 -0.70045 -0.65873 -0.65498 -0.62936 -0.62635 -0.61622 -0.60770 -0.59994 -0.58783 -0.58192 -0.57051 -0.55954 -0.54469 -0.52079 -0.51758 -0.50324 -0.50042 -0.49543 -0.48441 -0.48236 -0.46501 -0.45810 -0.45347 -0.45309 -0.44651 -0.43481 -0.43084 -0.43042 -0.41618 -0.40100 -0.39407 -0.39094 -0.37478 -0.33137 -0.30818 -0.21908 -0.05239 -0.02396 0.00055 0.04676 0.08126 0.08528 0.10512 0.11734 0.11833 0.11925 0.12467 0.13392 0.13503 0.13838 0.13964 0.14902 0.15279 0.15725 0.16535 0.16921 0.17435 0.17816 0.18390 0.19099 0.19362 0.20523 0.22435 0.22811 0.23495 0.23604 0.24141 0.24821 0.25366 0.25838 0.26491 0.26540 0.27284 0.28068 0.28623 0.28992 0.29604 0.30004 0.30823 0.31165 0.31840 0.32157 0.32433 0.32761 0.33007 0.33589 0.34422 0.35010 0.36030 0.36494 0.36779 0.37070 0.37496 0.38001 0.38269 0.38951 0.39209 0.39770 0.40171 0.40492 0.41467 0.41531 0.42813 0.43214 0.43656 0.43716 0.44386 0.44875 0.45198 0.45522 0.46144 0.46453 0.47188 0.47228 0.47304 0.47999 0.48284 0.48716 0.49641 0.49975 0.50163 0.50981 0.51215 0.51943 0.52063 0.52338 0.52499 0.52919 0.53524 0.53866 0.54517 0.55273 0.55493 0.56075 0.56555 0.57486 0.57674 0.57985 0.58968 0.59973 0.60940 0.61668 0.62368 0.62681 0.62812 0.63647 0.64637 0.64955 0.66147 0.66456 0.66657 0.67299 0.67895 0.68353 0.68739 0.69163 0.69456 0.70539 0.71250 0.71724 0.71942 0.72698 0.73706 0.74173 0.74902 0.75411 0.76337 0.76393 0.77628 0.78015 0.78638 0.79254 0.79584 0.80089 0.80768 0.81251 0.81460 0.82842 0.83421 0.83966 0.84348 0.85485 0.85658 0.86509 0.86913 0.87634 0.88040 0.88693 0.90292 0.91093 0.91558 0.92415 0.92799 0.93560 0.94256 0.94728 0.95424 0.96357 0.96717 0.97531 0.98485 0.98540 1.00015 1.00215 1.00736 1.00985 1.01787 1.02190 1.03140 1.04544 1.04930 1.06195 1.07052 1.08019 1.08640 1.09495 1.09783 1.10430 1.11314 1.11782 1.12352 1.13052 1.14219 1.14398 1.14844 1.15969 1.16793 1.17066 1.18234 1.19121 1.19704 1.20108 1.20615 1.21051 1.21895 1.22045 1.23294 1.23395 1.25054 1.26615 1.26695 1.27046 1.28033 1.28465 1.29225 1.30498 1.32114 1.32638 1.32864 1.33338 1.34249 1.35122 1.35341 1.36133 1.36354 1.36693 1.37461 1.38251 1.38536 1.39385 1.39554 1.40791 1.41259 1.41681 1.42251 1.43361 1.43580 1.44247 1.45404 1.45857 1.46477 1.46885 1.47712 1.48189 1.49087 1.49426 1.49883 1.50600 1.51219 1.51793 1.52701 1.53109 1.53427 1.54270 1.55150 1.56086 1.56516 1.57192 1.58112 1.58544 1.59139 1.59782 1.60450 1.61739 1.62389 1.63109 1.63828 1.64218 1.64914 1.65069 1.65827 1.66470 1.68147 1.69040 1.69466 1.70466 1.71609 1.72338 1.73275 1.73961 1.74262 1.74504 1.75758 1.77002 1.77397 1.77945 1.78894 1.80885 1.81791 1.82556 1.82710 1.83538 1.83876 1.85337 1.86631 1.87076 1.88378 1.89613 1.90277 1.91252 1.92417 1.94031 1.94796 1.95789 1.96612 1.97804 1.98992 2.00156 2.00366 2.01445 2.03046 2.03293 2.04248 2.04904 2.05874 2.07446 2.07971 2.08452 2.10977 2.11102 2.12384 2.12599 2.14209 2.15361 2.17145 2.17855 2.19206 2.20550 2.21522 2.24011 2.24203 2.26851 2.28790 2.29837 2.32279 2.33641 2.34440 2.35290 2.35664 2.36683 2.37512 2.39171 2.40156 2.40601 2.42361 2.42806 2.43162 2.44226 2.44493 2.45316 2.47785 2.48961 2.49975 2.50148 2.51130 2.53625 2.54567 2.54866 2.56178 2.56903 2.57733 2.59211 2.60081 2.60682 2.61521 2.62335 2.63782 2.64429 2.65156 2.65543 2.68257 2.68657 2.70353 2.71140 2.72785 2.73227 2.73468 2.73763 2.74455 2.75177 2.75918 2.77832 2.78172 2.78299 2.79618 2.79934 2.80355 2.81664 2.82097 2.82716 2.83391 2.83803 2.84203 2.85337 2.86039 2.87036 2.87944 2.88844 2.89557 2.90310 2.90847 2.91374 2.92312 2.94107 2.95337 2.95677 2.96726 2.97616 2.98401 2.98893 2.99048 2.99696 3.00230 3.00441 3.01133 3.02454 3.02615 3.03468 3.03924 3.05071 3.05897 3.06041 3.06493 3.07156 3.08403 3.08772 3.09430 3.09799 3.10096 3.10737 3.11490 3.11856 3.13127 3.14064 3.14487 3.15333 3.15725 3.16886 3.17303 3.17791 3.17874 3.19493 3.19985 3.20214 3.20748 3.21294 3.22618 3.23154 3.23904 3.24275 3.24807 3.25359 3.25820 3.26337 3.27482 3.28603 3.28985 3.29407 3.29985 3.31210 3.32563 3.32748 3.33156 3.33736 3.34110 3.34869 3.35355 3.36087 3.36889 3.37848 3.38061 3.38908 3.39304 3.39768 3.40360 3.40831 3.41844 3.42885 3.43366 3.44303 3.45358 3.46446 3.46844 3.47709 3.48055 3.48708 3.49463 3.49471 3.50165 3.50483 3.50770 3.51277 3.52263 3.53683 3.54202 3.54458 3.55871 3.56637 3.57631 3.59795 3.60299 3.61813 3.62600 3.62779 3.63032 3.63463 3.64057 3.65069 3.66171 3.67443 3.67825 3.69778 3.70030 3.71401 3.71946 3.72722 3.73768 3.74980 3.75409 3.77093 3.77879 3.78298 3.78913 3.80279 3.80830 3.81686 3.81816 3.82233 3.83202 3.84027 3.85680 3.86297 3.86687 3.87362 3.88274 3.89084 3.89471 3.90387 3.91881 3.92178 3.93217 3.94260 3.94938 3.96941 3.97688 3.97807 3.99317 3.99581 4.00843 4.01789 4.02678 4.03107 4.04072 4.05562 4.05833 4.06318 4.06503 4.06959 4.07558 4.07835 4.08650 4.10220 4.10529 4.11579 4.12859 4.13687 4.15337 4.15935 4.16758 4.17260 4.17800 4.18815 4.19061 4.20762 4.21713 4.22792 4.23478 4.23749 4.24715 4.27015 4.27405 4.27636 4.28463 4.29994 4.30810 4.31698 4.32704 4.33474 4.33995 4.34988 4.35994 4.37173 4.37774 4.38642 4.39433 4.39918 4.40255 4.41571 4.43260 4.43765 4.44354 4.44825 4.46331 4.47986 4.48369 4.49557 4.51376 4.52521 4.55260 4.56502 4.59776 4.60473 4.61750 4.62041 4.62885 4.63729 4.64247 4.64717 4.65860 4.65984 4.66583 4.67485 4.67644 4.69340 4.70221 4.71960 4.73963 4.74230 4.75654 4.76455 4.77566 4.78095 4.79461 4.80337 4.81482 4.84147 4.86055 4.87787 4.88616 4.89516 4.90734 4.91361 4.92584 4.94220 4.96218 4.97068 4.97481 4.98534 4.99430 4.99973 5.00438 5.01084 5.02449 5.04225 5.05215 5.07160 5.07646 5.08959 5.09871 5.11274 5.12344 5.13563 5.14438 5.16628 5.17558 5.18070 5.19228 5.21051 5.21750 5.22873 5.23364 5.23589 5.25953 5.26779 5.27225 5.27478 5.28190 5.30969 5.31196 5.32091 5.33162 5.33894 5.35213 5.35553 5.36785 5.37691 5.38679 5.39411 5.40880 5.42966 5.44166 5.45068 5.46086 5.46577 5.47701 5.48196 5.49810 5.50989 5.52276 5.53482 5.54797 5.57785 5.58996 5.59561 5.61203 5.62519 5.66775 5.69106 5.71026 5.71960 5.72933 5.73800 5.74427 5.76459 5.78314 5.78521 5.79832 5.81465 5.83002 5.83735 5.85197 5.86320 5.92000 5.97961 6.00080 6.07586 6.08506 6.10612 6.11987 6.12544 6.17423 6.21809 6.23695 6.24354 6.29334 6.31387 6.49863 6.60358 6.70077 6.80225 6.81369 6.85433 7.04544 7.35938 7.49914 15.89422 22.92494 23.04636 23.19435 23.23547 23.25779 23.27003 23.28502 23.49616 23.50849 23.55221 23.62051 23.66274 23.86374 24.04493 32.22580 32.24795 32.68179 32.75006 33.07228 44.32932 -19.31078 -14.53200 -14.43267 -14.43235 -14.41417 -14.41319 -10.37835 -10.37802 -10.36196 -10.36069 -10.35753 -10.35172 -10.34910 -10.34785 -10.33701 -10.33516 -10.33242 -10.32768 -10.32720 -10.29028 -6.85757 -1.19706 -1.12783 -1.03505 -1.01124 -0.99943 -0.97534 -0.96450 -0.92762 -0.92075 -0.88228 -0.81442 -0.79840 -0.79063 -0.78098 -0.73035 -0.71127 -0.69485 -0.65763 -0.65308 -0.62908 -0.62143 -0.61522 -0.60721 -0.59277 -0.58428 -0.57804 -0.56984 -0.55737 -0.54394 -0.51959 -0.51298 -0.50286 -0.49618 -0.49470 -0.48118 -0.47507 -0.46459 -0.45572 -0.45061 -0.44457 -0.43881 -0.43427 -0.42506 -0.42415 -0.41508 -0.40186 -0.39306 -0.38547 -0.37414 -0.31802 -0.30916 -0.04695 -0.02863 -0.00232 0.03068 0.05390 0.08196 0.08499 0.10507 0.11755 0.12131 0.12515 0.12602 0.13458 0.13547 0.13922 0.14063 0.14921 0.15332 0.15842 0.16604 0.16952 0.17468 0.18167 0.18527 0.19136 0.19440 0.20519 0.22486 0.22821 0.23575 0.23737 0.24485 0.24996 0.25563 0.25952 0.26532 0.26601 0.27435 0.28132 0.28734 0.29034 0.29755 0.30133 0.30859 0.31232 0.32051 0.32321 0.32519 0.32883 0.33153 0.33741 0.34548 0.35061 0.36305 0.36522 0.36899 0.37222 0.37547 0.38198 0.38428 0.38981 0.39353 0.39861 0.40276 0.40660 0.41574 0.41689 0.42956 0.43252 0.43694 0.43777 0.44394 0.45001 0.45306 0.45655 0.46205 0.46541 0.47248 0.47258 0.47472 0.48055 0.48305 0.48770 0.49819 0.50068 0.50237 0.51012 0.51243 0.52000 0.52122 0.52332 0.52522 0.52968 0.53619 0.53868 0.54584 0.55327 0.55553 0.56191 0.56671 0.57498 0.57826 0.58051 0.59099 0.60015 0.60989 0.61705 0.62401 0.62740 0.62963 0.63691 0.64684 0.65025 0.66209 0.66492 0.66711 0.67356 0.67938 0.68410 0.68756 0.69185 0.69484 0.70569 0.71295 0.71777 0.71985 0.72719 0.73738 0.74179 0.74918 0.75448 0.76407 0.76442 0.77651 0.78129 0.78728 0.79300 0.79578 0.80154 0.80868 0.81331 0.81538 0.82862 0.83458 0.84093 0.84422 0.85567 0.85711 0.86535 0.86963 0.87774 0.88087 0.88720 0.90345 0.91202 0.91662 0.92476 0.92849 0.93763 0.94445 0.94929 0.95597 0.96524 0.96964 0.97671 0.98687 0.98839 1.00084 1.00349 1.00891 1.01106 1.01834 1.02279 1.03269 1.04622 1.04985 1.06284 1.07239 1.08143 1.08686 1.09564 1.09841 1.10548 1.11440 1.11931 1.12408 1.13128 1.14278 1.14649 1.15036 1.16221 1.16946 1.17210 1.18286 1.19252 1.19886 1.20397 1.20739 1.21135 1.21982 1.22177 1.23393 1.23513 1.25203 1.26813 1.26937 1.27194 1.28226 1.28594 1.29356 1.30640 1.32260 1.32754 1.32939 1.33387 1.34373 1.35238 1.35400 1.36314 1.36488 1.36811 1.37520 1.38329 1.38619 1.39457 1.39631 1.40919 1.41439 1.41803 1.42303 1.43402 1.43737 1.44393 1.45584 1.45960 1.46544 1.46984 1.47793 1.48263 1.49154 1.49545 1.50073 1.50684 1.51309 1.51855 1.52788 1.53326 1.53703 1.54342 1.55366 1.56208 1.56673 1.57320 1.58563 1.58663 1.59257 1.59869 1.60657 1.61822 1.62842 1.63361 1.63879 1.64317 1.65100 1.65408 1.66048 1.66533 1.68234 1.69407 1.69778 1.70564 1.71660 1.72437 1.73412 1.74007 1.74369 1.74592 1.75856 1.77102 1.77504 1.78055 1.78990 1.80984 1.81902 1.82685 1.82836 1.83712 1.84043 1.85406 1.86659 1.87217 1.88565 1.89638 1.90467 1.91411 1.92608 1.94186 1.94922 1.95896 1.96964 1.98113 1.99152 2.00378 2.00567 2.01672 2.03219 2.03809 2.04356 2.04987 2.06238 2.07608 2.08152 2.08683 2.11163 2.11531 2.12513 2.12757 2.14381 2.15646 2.17413 2.17967 2.19348 2.20700 2.21676 2.24170 2.24645 2.27081 2.28889 2.30178 2.32368 2.33816 2.34661 2.35461 2.35889 2.36817 2.37702 2.39331 2.40458 2.40874 2.42532 2.42863 2.43316 2.44372 2.44768 2.45549 2.48119 2.49168 2.50210 2.50618 2.51220 2.53753 2.54710 2.55048 2.56396 2.57064 2.57841 2.59373 2.60251 2.60826 2.61656 2.62538 2.63885 2.64616 2.65264 2.65655 2.68425 2.68780 2.70434 2.71279 2.72892 2.73357 2.73613 2.73849 2.74549 2.75244 2.76073 2.77976 2.78228 2.78377 2.79706 2.79924 2.80395 2.81766 2.82333 2.83008 2.83592 2.83867 2.84413 2.85644 2.86092 2.87315 2.88425 2.88931 2.89711 2.90390 2.90992 2.91586 2.92441 2.94443 2.95485 2.95785 2.96918 2.97697 2.98633 2.98963 2.99225 2.99841 3.00352 3.00657 3.01202 3.02572 3.02827 3.03623 3.04051 3.05175 3.06063 3.06280 3.06894 3.07278 3.08532 3.08915 3.09578 3.09959 3.10219 3.10842 3.11785 3.12484 3.13288 3.14278 3.14636 3.15514 3.15986 3.17085 3.17431 3.17914 3.18138 3.19692 3.20180 3.20337 3.20907 3.21669 3.22868 3.23210 3.24097 3.24397 3.24875 3.25654 3.25910 3.26505 3.27670 3.28795 3.29112 3.29686 3.30759 3.31502 3.32775 3.33017 3.33305 3.33872 3.34286 3.34998 3.35491 3.36200 3.37276 3.37988 3.38179 3.39041 3.39420 3.39885 3.40565 3.41290 3.42219 3.43091 3.43562 3.44427 3.45564 3.46595 3.47055 3.47910 3.48135 3.48873 3.49547 3.49609 3.50233 3.50598 3.50850 3.51381 3.52607 3.53875 3.54250 3.54642 3.56013 3.57112 3.57873 3.60124 3.60496 3.62013 3.62852 3.62982 3.63182 3.63857 3.64266 3.65813 3.66421 3.67618 3.67937 3.69919 3.70166 3.71553 3.72060 3.72945 3.73887 3.75081 3.75506 3.77154 3.78032 3.78384 3.78987 3.80366 3.80996 3.81780 3.81970 3.82309 3.83357 3.84131 3.85779 3.86448 3.86759 3.87403 3.88352 3.89154 3.89571 3.90450 3.91948 3.92374 3.93298 3.94451 3.95018 3.97071 3.97761 3.97925 3.99370 3.99686 4.01079 4.01847 4.02761 4.03315 4.04200 4.05752 4.06052 4.06740 4.06774 4.07266 4.07776 4.08138 4.08838 4.10339 4.10630 4.11701 4.12961 4.13817 4.15424 4.16013 4.16817 4.17380 4.17929 4.18998 4.19212 4.20856 4.21794 4.22868 4.23565 4.23858 4.24811 4.27112 4.27526 4.27726 4.28537 4.30127 4.30868 4.31809 4.32784 4.33565 4.34110 4.35107 4.36137 4.37233 4.37866 4.38828 4.39555 4.40069 4.40335 4.41603 4.43316 4.44010 4.44416 4.45010 4.46585 4.48057 4.48456 4.49712 4.51410 4.52549 4.55504 4.56577 4.59912 4.60582 4.61806 4.62234 4.63214 4.64027 4.64437 4.65148 4.66034 4.66140 4.66799 4.67623 4.67813 4.69419 4.70490 4.72240 4.74245 4.74351 4.75794 4.76612 4.77662 4.78271 4.79860 4.80436 4.81533 4.84246 4.86333 4.87913 4.88887 4.89662 4.90894 4.91396 4.92671 4.94372 4.96429 4.97155 4.97814 4.98573 4.99470 5.00143 5.00609 5.01142 5.02548 5.04288 5.05292 5.07208 5.07692 5.09019 5.09902 5.11328 5.12420 5.13615 5.14514 5.16681 5.17598 5.18075 5.19218 5.21028 5.21888 5.22888 5.23412 5.23591 5.26019 5.27017 5.27477 5.27748 5.28320 5.31087 5.31260 5.32118 5.33242 5.33922 5.35281 5.35577 5.36828 5.37691 5.38700 5.39428 5.40968 5.43060 5.44160 5.45287 5.46126 5.46703 5.47873 5.48235 5.49861 5.51021 5.52286 5.53489 5.54903 5.57859 5.59010 5.59611 5.61240 5.62609 5.66823 5.69432 5.71032 5.72096 5.72976 5.73897 5.74494 5.76875 5.78407 5.78796 5.79833 5.81543 5.83003 5.84010 5.85170 5.86330 5.92002 5.98048 6.00947 6.07604 6.08628 6.10841 6.12482 6.13215 6.17426 6.21805 6.23704 6.24481 6.29495 6.31380 6.50311 6.60389 6.70398 6.80284 6.82383 6.86416 7.05585 7.36215 7.50331 15.89597 22.92645 23.04645 23.19448 23.23999 23.26424 23.27021 23.28733 23.49648 23.50888 23.55228 23.62015 23.66267 23.86386 24.04440 32.22754 32.24969 32.68088 32.74924 33.07192 44.33229 2-A. -14.8078 -0.4026 1.1468 14.8576 -137.7518 -119.1625 -126.4567 1.2356 -5.3506 -6.6582 -9.9614 8.6278 1.3336 1.2356 -5.3506 -6.6582 -466.1658 5.4708 3.4661 -94.7000 -17.6913 28.5998 -59.6646 -0.3985 -13.1117 -41.4850 -8460.3949 -1374.0196 -925.9029 52.5951 -47.4857 -44.2755 -28.3477 -23.4466 -15.3249 -1543.5147 -1542.9814 -414.4684 -241.5932 16.5254 -15.9569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 BPR 2024-06-27T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-915.0925622 S2=0.818903 S2-1=0. S2A=0.751247 RMSD=4.756e-09 Dipole=-5.8250951,-0.1672761,0.4573115 Quadrupole=-7.4168129,6.3745698,1.0422431,0.8709028,-3.9648076,-4.9819464 PG=C01 [X(C14H13B1N5O1)] 0 -2.3327836143 -0.0939365478 1.3399079305 0 -3.6296500055 -0.4580485571 1.6701677783 0 -4.2351066447 -1.5020600979 0.9755777573 0 -3.5153124736 -2.1586543256 -0.0217478718 0 -2.2226814443 -1.7455489372 -0.2997988756 0 -1.6569738142 -0.73228895 0.3729509775 0 -5.2559060681 -1.8077215667 1.2136022743 0 -1.7765659229 0.7045278496 1.8350446724 0 -4.1513839839 0.0741937898 2.4659866243 0 -3.9482588813 -2.985044239 -0.5856162851 0 -1.5824853498 -2.2078842235 -1.0538077824 0 -0.2240033186 -0.1849657037 -0.0823262579 0 -0.5846078291 0.9309151026 -1.3977943238 0 -0.8545712542 0.2886000878 -2.2480645031 0 0.3848544173 1.4206060415 -1.5683410669 0 -1.6325136146 1.8494676753 -1.0762071291 0 -1.4882138782 2.7213545227 -0.4280275762 0 0.3911966933 0.60536829 1.0105350978 0 0.5515984697 -1.2781310795 -0.7036665152 0 2.513367702 -0.1695793971 0.1601092679 0 1.8279922555 -1.1961163015 -0.6288079427 0 2.4622177595 -1.9381819742 -1.1405877126 0 1.668199386 0.6272074818 1.0589466691 0 2.1853573685 1.2440488812 1.8122012483 0 3.8861160765 -0.0051633731 0.1168189424 0 4.7121775871 -0.8011512358 -0.7403090539 0 4.5517306305 0.9766745186 0.9190290018 0 5.077637259 1.7773642347 1.5717398151 0 5.3702336185 -1.4504064161 -1.4395644225 0 -2.8994574756 1.4868169819 -1.3424373325 0 -3.9124776687 2.3333311768 -0.8610851146 0 -3.8214180314 3.3479858316 -1.2839158689 0 -4.8730142913 1.9023520563 -1.1683298909 0 -3.8840486594 2.4008534035 0.2412154688