Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 3-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 61 62 318 (5D, 7F) def2SVP 93 93 C1[X(C11H16BN4O)] C1[X(C11H16BN4O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 214.95489999999995 0 2 AuxInfo=1/0/N:12,8,10,6,7,30,32,1,5,3,2,16,4;23,19,26,18/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1;1.3/rA:33nC3N2N2O1B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3H/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s5;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s1s3;s30;s1s2;s32;/rC:-2.808,.4509,.1183;-1.4245,-1.4435,-.6042;-.3758,.7148,.351;-3.901,.9443,.2157;-.2205,-.5425,-.4721;1.1306,-2.6798,-.2832;1.9256,-.8157,.8759;2.2165,-3.4378,.1078;.3217,-3.0688,-.9033;3.0315,-1.5348,1.3255;1.7199,.2107,1.1707;3.1848,-2.8554,.9346;2.2955,-4.4739,-.2209;3.7594,-1.0422,1.9704;4.0459,-3.4367,1.2705;.9911,-1.3979,.1059;.1018,-.1939,-1.6072;2.4921,2.2818,-1.0008;1.5208,2.479,-2.0487;1.469,3.5461,-2.3157;1.8146,1.913,-2.9429;.5107,2.1496,-1.7449;3.1863,1.102,-.9164;3.293,.5273,-1.8393;4.0089,1.0743,-.196;2.2919,3.0696,.1928;3.1716,2.9881,.8472;2.1581,4.1296,-.071;1.3967,2.7383,.7524;-1.5447,1.1647,.5462;-1.4061,2.0976,1.0515;-2.5736,-.9574,-.38;-3.264,-1.7407,-.6136; /usr/local/CompChem/Gaussian/g16/g16 Output=14_p_TMA.log chk=14_p_TMA.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 14 14 16 11 12 12 12 1 12 1 12 1 1 1 14 1 14 12 1 1 1 12 1 1 12 1 1 1 12 1 12 1 12.0000000 14.0030740 14.0030740 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 2 2 0 3 0 0 0 1 0 1 0 1 1 1 2 1 2 0 1 1 1 0 1 1 0 1 1 1 0 1 0 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 (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 1 1 1 2 2 3 3 5 5 6 6 6 7 7 7 8 8 10 10 12 17 18 18 18 19 19 19 23 23 26 26 26 30 32 4 30 32 5 32 5 30 16 17 8 9 16 10 11 16 12 13 12 14 15 22 19 23 26 20 21 22 24 25 27 28 29 31 33 1.2032 1.5127 1.5121 1.5096 1.2677 1.5108 1.2676 1.5918 1.2304 1.3808 1.0909 1.3469 1.3937 1.0875 1.3435 1.4002 1.0899 1.3858 1.0901 1.0918 2.3829 1.4423 1.3715 1.4441 1.1013 1.0983 1.1051 1.0924 1.0938 1.0994 1.1005 1.1064 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 4 30 5 5 2 2 2 3 3 16 8 8 9 10 10 11 6 6 12 7 7 12 8 8 10 5 5 6 5 19 19 23 18 18 18 20 20 21 17 18 18 24 18 18 18 27 27 28 1 1 3 1 1 2 1 1 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 18 18 18 19 19 19 19 19 19 22 23 23 23 26 26 26 26 26 26 30 30 30 32 32 32 30 32 32 32 30 3 16 17 16 17 17 9 16 16 11 16 16 12 13 13 12 14 14 10 15 15 6 7 7 22 23 26 26 20 21 22 21 22 22 19 24 25 25 27 28 29 28 29 29 3 31 31 2 33 33 122.837 123.3258 113.779 118.5937 118.2967 117.544 108.5526 107.294 109.126 107.0805 106.7276 123.2509 121.4736 115.2645 123.3428 120.878 115.6431 118.8667 119.5726 121.5562 119.2441 119.1787 121.5755 119.1055 120.3717 120.522 119.0357 120.3098 120.3956 112.1446 120.2082 115.6303 119.2515 109.8972 109.9362 112.0282 108.3303 108.2103 108.3438 117.7677 116.7489 116.2881 118.0139 109.9127 110.1303 111.5239 108.1379 108.9184 108.1332 123.9903 130.7826 105.2268 123.7754 130.8239 105.4004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 4 4 32 32 4 4 30 30 32 32 32 5 5 30 30 30 5 5 2 2 3 3 17 17 2 3 16 9 9 16 16 8 8 9 9 11 11 16 16 10 10 11 11 6 6 13 13 7 7 14 14 5 23 23 23 26 26 26 19 19 26 26 19 19 19 23 23 23 18 20 21 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 30 30 30 30 32 32 32 32 5 5 5 32 32 5 5 5 30 30 16 16 16 16 16 16 17 17 17 8 8 8 8 16 16 16 16 10 10 10 10 16 16 16 16 12 12 12 12 12 12 12 12 22 19 19 19 19 19 19 23 23 23 23 26 26 26 26 26 26 22 22 22 3 31 3 31 2 33 2 33 3 16 17 1 33 2 16 17 1 31 6 7 6 7 6 7 22 22 22 12 13 12 13 5 7 5 7 12 14 12 14 5 6 5 6 10 15 10 15 8 15 8 15 19 20 21 22 20 21 22 24 25 24 25 27 28 29 27 28 29 17 17 17 -173.7935 6.4148 8.8974 -170.8944 173.1696 -7.0581 -9.5362 170.236 20.3322 144.7225 -100.287 -4.9212 175.2575 -20.8905 -144.9934 99.84 6.0733 -174.0901 36.629 -149.1924 165.8761 -19.9453 -78.7302 95.4484 133.3191 6.2813 -110.4789 -178.2985 0.9406 0.4364 179.6754 175.1455 0.972 -6.0244 179.8021 177.623 -2.8323 2.0505 -178.4049 -176.3266 -2.2276 7.7756 -178.1255 -0.5765 179.0992 -179.7998 -0.1242 -0.6273 179.6976 179.8394 0.1643 119.3669 -149.6219 -30.4743 90.0495 55.3575 174.5051 -64.9711 24.4507 171.1306 178.5772 -34.7429 -169.7034 -50.6631 69.3957 35.0229 154.0632 -85.878 -73.3052 165.3895 48.139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 335 A 318 A 537 335 1157.0919529798 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 28 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00162 0.00402 0.00563 0.00722 0.00883 0.00967 0.01109 0.01365 0.01596 0.01873 0.01967 0.02138 0.02153 0.02204 0.02219 0.02236 0.02270 0.02326 0.02425 0.02494 0.02652 0.03329 0.04378 0.04735 0.05571 0.06100 0.06640 0.06850 0.07249 0.07677 0.08005 0.09657 0.11470 0.12256 0.13867 0.15541 0.15796 0.15994 0.15997 0.16000 0.16002 0.16016 0.16031 0.16074 0.16228 0.16336 0.17041 0.17980 0.20239 0.22005 0.22038 0.22291 0.22479 0.22979 0.23329 0.23838 0.23964 0.24393 0.25258 0.27729 0.29916 0.30744 0.30926 0.31395 0.32720 0.33080 0.33572 0.33661 0.33797 0.34008 0.34419 0.34519 0.34606 0.34765 0.34802 0.34836 0.35274 0.36759 0.37232 0.38661 0.39662 0.42965 0.44292 0.47345 0.48308 0.50746 0.54400 0.55550 0.72165 0.72826 0.80930 1.02928 -9.67501116e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.28821 2.84385 2.84001 2.85680 2.39466 2.86276 2.39568 3.03840 2.32715 2.61354 2.06232 2.54038 2.63081 2.05666 2.53320 2.64174 2.05998 2.62203 2.06012 2.06348 4.32201 2.72756 2.59872 2.72869 2.08167 2.07600 2.08799 2.06425 2.06749 2.07851 2.08099 2.09218 2.08957 2.08925 2.13099 2.13982 2.01077 2.06148 2.05338 2.06475 1.87717 1.88725 1.89130 1.89104 1.83989 2.15981 2.11993 2.00323 2.15770 2.11343 2.01092 2.07508 2.08727 2.12079 2.07964 2.08191 2.12161 2.07727 2.10200 2.10391 2.07818 2.10086 2.10073 2.01341 2.08700 2.01058 2.07167 1.91634 1.91712 1.95462 1.88911 1.89394 1.89133 2.17163 2.03608 2.02863 2.06052 1.91753 1.92062 1.94161 1.88531 1.90465 1.89303 2.15622 1.99499 2.13159 2.15063 1.99890 2.13324 -3.03915 0.13209 0.16178 -2.95017 3.03592 -0.13616 -0.16534 2.94576 0.35590 2.50383 -1.80031 -0.08980 3.08458 -0.35812 -2.49896 1.79620 0.09590 -3.07760 0.58527 -2.64472 2.83627 -0.39372 -1.42540 1.62780 2.36210 0.10433 -1.91737 -3.11066 0.02021 0.00754 3.13840 3.06189 0.00869 -0.10113 3.12886 3.11307 -0.03646 0.02508 -3.12445 -3.07725 -0.02521 0.11367 -3.11747 -0.00717 3.13078 -3.13783 0.00013 -0.00856 3.13668 3.14116 0.00321 2.08284 -2.66960 -0.59412 1.50835 0.97272 3.04820 -1.13251 0.46540 3.02278 3.08891 -0.63689 -2.99206 -0.91837 1.18011 0.64561 2.71930 -1.46540 -1.21773 2.94726 0.89967 0.00001 -0.00000 -0.00001 -0.00000 -0.00005 -0.00002 -0.00006 0.00003 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -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 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00022 -0.00002 -0.00002 -0.00003 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 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 0.00003 -0.00003 0.00001 0.00019 0.00006 0.00004 0.00005 -0.00003 0.00000 0.00009 -0.00001 -0.00003 -0.00002 -0.00024 0.00001 0.00001 0.00005 0.00001 0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00003 0.00005 0.00006 0.00010 0.00001 0.00005 -0.00011 0.00010 -0.00006 0.00015 -0.00004 -0.00008 -0.00008 0.00007 -0.00016 -0.00001 0.00003 0.00002 0.00002 -0.00003 0.00008 0.00006 0.00005 0.00003 0.00008 0.00006 -0.00003 -0.00005 -0.00004 -0.00000 0.00000 -0.00001 -0.00000 -0.00004 -0.00001 -0.00004 -0.00002 -0.00005 -0.00003 -0.00003 -0.00001 0.00006 0.00003 0.00007 0.00005 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00023 0.00017 0.00014 0.00017 -0.00016 -0.00019 -0.00016 -0.00033 -0.00020 0.00001 0.00014 -0.00002 -0.00001 -0.00000 -0.00035 -0.00034 -0.00033 0.00018 0.00019 0.00023 -0.00000 -0.00001 -0.00003 -0.00000 -0.00008 -0.00009 -0.00009 0.00013 -0.00009 -0.00001 -0.00000 -0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00008 -0.00002 0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00007 -0.00007 0.00001 0.00005 -0.00006 -0.00006 -0.00006 0.00004 0.00001 0.00007 0.00001 -0.00002 -0.00014 -0.00003 -0.00002 0.00005 0.00006 -0.00001 -0.00006 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00006 0.00001 0.00014 0.00000 -0.00018 0.00002 0.00003 -0.00000 0.00039 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00006 -0.00001 -0.00001 0.00008 0.00005 0.00009 -0.00013 0.00004 0.00009 -0.00012 0.00017 0.00005 0.00015 0.00004 -0.00022 0.00008 -0.00020 0.00010 0.00004 0.00009 -0.00003 0.00012 -0.00020 -0.00009 -0.00014 0.00003 -0.00003 0.00010 0.00008 0.00002 0.00014 0.00008 0.00006 -0.00000 0.00009 -0.00001 0.00006 0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00005 -0.00002 0.00004 -0.00006 -0.00012 0.00009 0.00004 -0.00004 -0.00010 0.00010 0.00004 -0.00002 0.00001 0.00003 0.00006 -0.00003 -0.00006 0.00003 -0.00000 0.00026 0.00012 0.00023 0.00011 0.00020 0.00030 0.00019 0.00026 0.00021 0.00016 0.00011 -0.00050 -0.00051 -0.00044 -0.00042 -0.00043 -0.00036 0.00006 -0.00002 -0.00005 -0.00000 -0.00000 -0.00002 0.00001 -0.00006 -0.00010 -0.00008 0.00014 -0.00008 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00005 -0.00005 0.00001 0.00006 -0.00006 -0.00005 -0.00004 0.00004 -0.00001 0.00007 -0.00001 0.00002 -0.00013 -0.00002 -0.00002 0.00004 0.00006 -0.00001 -0.00006 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00003 0.00003 0.00017 0.00006 -0.00001 0.00006 0.00010 0.00000 -0.00009 0.00000 0.00000 -0.00002 0.00015 0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00005 -0.00001 -0.00003 0.00007 0.00004 0.00005 -0.00008 0.00003 0.00006 -0.00008 0.00023 0.00015 0.00017 0.00009 -0.00033 0.00018 -0.00026 0.00024 0.00000 0.00001 -0.00011 0.00019 -0.00036 -0.00009 -0.00010 0.00005 -0.00001 0.00008 0.00016 0.00007 0.00019 0.00011 0.00014 0.00006 0.00006 -0.00005 0.00002 0.00002 -0.00003 0.00000 -0.00004 -0.00005 0.00004 -0.00006 0.00002 -0.00011 -0.00015 0.00006 0.00003 0.00001 -0.00007 0.00017 0.00009 -0.00001 0.00001 0.00003 0.00005 -0.00002 -0.00004 0.00001 -0.00000 0.00003 0.00029 0.00036 0.00028 0.00004 0.00011 0.00003 -0.00007 0.00001 0.00017 0.00025 -0.00052 -0.00052 -0.00044 -0.00077 -0.00077 -0.00069 0.00024 0.00017 0.00018 2.28821 2.84385 2.83999 2.85681 2.39459 2.86266 2.39561 3.03854 2.32706 2.61353 2.06231 2.54036 2.63080 2.05668 2.53320 2.64174 2.05998 2.62203 2.06011 2.06347 4.32188 2.72753 2.59874 2.72870 2.08169 2.07599 2.08799 2.06425 2.06747 2.07850 2.08100 2.09218 2.08952 2.08920 2.13100 2.13988 2.01071 2.06143 2.05334 2.06479 1.87716 1.88732 1.89129 1.89106 1.83976 2.15979 2.11991 2.00327 2.15776 2.11342 2.01087 2.07508 2.08727 2.12079 2.07962 2.08193 2.12161 2.07728 2.10199 2.10391 2.07817 2.10082 2.10076 2.01358 2.08706 2.01057 2.07173 1.91644 1.91713 1.95452 1.88911 1.89394 1.89131 2.17178 2.03609 2.02863 2.06055 1.91752 1.92065 1.94156 1.88530 1.90462 1.89310 2.15625 1.99503 2.13151 2.15066 1.99896 2.13316 -3.03892 0.13224 0.16194 -2.95008 3.03559 -0.13598 -0.16561 2.94600 0.35590 2.50384 -1.80042 -0.08961 3.08423 -0.35821 -2.49907 1.79625 0.09589 -3.07752 0.58542 -2.64465 2.83646 -0.39361 -1.42526 1.62786 2.36216 0.10428 -1.91735 -3.11065 0.02018 0.00754 3.13836 3.06184 0.00872 -0.10119 3.12888 3.11295 -0.03661 0.02514 -3.12442 -3.07724 -0.02528 0.11384 -3.11738 -0.00719 3.13079 -3.13779 0.00018 -0.00858 3.13664 3.14118 0.00321 2.08286 -2.66931 -0.59376 1.50863 0.97276 3.04831 -1.13248 0.46533 3.02279 3.08908 -0.63665 -2.99259 -0.91890 1.17967 0.64484 2.71853 -1.46609 -1.21749 2.94743 0.89985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.001729 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.567292e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 5 5 6 6 6 7 7 7 8 8 10 10 12 17 18 18 18 19 19 19 23 23 26 26 26 30 32 4 30 32 5 32 5 30 16 17 8 9 16 10 11 16 12 13 12 14 15 22 19 23 26 20 21 22 24 25 27 28 29 31 33 1.2109 1.5049 1.5029 1.5118 1.2672 1.5149 1.2677 1.6079 1.2315 1.383 1.0913 1.3443 1.3922 1.0883 1.3405 1.3979 1.0901 1.3875 1.0902 1.0919 2.2871 1.4434 1.3752 1.444 1.1016 1.0986 1.1049 1.0924 1.0941 1.0999 1.1012 1.1071 1.1058 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 4 30 5 5 2 2 2 3 3 16 8 8 9 10 10 11 6 6 12 7 7 12 8 8 10 5 5 6 5 19 19 23 18 18 18 20 20 21 17 18 18 24 18 18 18 27 27 28 1 1 3 1 1 2 1 1 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 18 18 18 19 19 19 19 19 19 22 23 23 23 26 26 26 26 26 26 30 30 30 32 32 32 30 32 32 32 30 3 16 17 16 17 17 9 16 16 11 16 16 12 13 13 12 14 14 10 15 15 6 7 7 22 23 26 26 20 21 22 21 22 22 19 24 25 25 27 28 29 28 29 29 3 31 31 2 33 33 122.0969 122.6027 115.2087 118.1142 117.6499 118.3013 107.5539 108.1312 108.3635 108.3487 105.4182 123.7482 121.463 114.7765 123.627 121.0907 115.2174 118.8931 119.5916 121.5123 119.1543 119.2848 121.5592 119.0188 120.4355 120.5453 119.0709 120.3702 120.3632 115.3599 119.5763 115.1978 118.6978 109.7981 109.8429 111.9913 108.238 108.5146 108.3651 124.425 116.6587 116.232 118.059 109.8665 110.0437 111.2461 108.0202 109.1286 108.4628 123.5421 114.3043 122.131 123.2218 114.5287 122.2255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4 4 32 32 4 4 30 30 32 32 32 5 5 30 30 30 5 5 2 2 3 3 17 17 2 3 16 9 9 16 16 8 8 9 9 11 11 16 16 10 10 11 11 6 6 13 13 7 7 14 14 5 23 23 23 26 26 26 19 19 26 26 19 19 19 23 23 23 18 20 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 30 30 30 30 32 32 32 32 5 5 5 32 32 5 5 5 30 30 16 16 16 16 16 16 17 17 17 8 8 8 8 16 16 16 16 10 10 10 10 16 16 16 16 12 12 12 12 12 12 12 12 22 19 19 19 19 19 19 23 23 23 23 26 26 26 26 26 26 22 22 3 31 3 31 2 33 2 33 3 16 17 1 33 2 16 17 1 31 6 7 6 7 6 7 22 22 22 12 13 12 13 5 7 5 7 12 14 12 14 5 6 5 6 10 15 10 15 8 15 8 15 19 20 21 22 20 21 22 24 25 24 25 27 28 29 27 28 29 17 17 -174.1307 7.5681 9.2691 -169.0321 173.9455 -7.8015 -9.4734 168.7796 20.3915 143.4591 -103.1502 -5.1453 176.7335 -20.5186 -143.1801 102.9147 5.4947 -176.3336 33.5333 -151.5315 162.5061 -22.5587 -81.6692 93.2661 135.3386 5.9775 -109.8574 -178.2279 1.1577 0.4318 179.8173 175.4334 0.4978 -5.7941 179.2703 178.3657 -2.0893 1.437 -179.018 -176.3137 -1.4443 6.5128 -178.6177 -0.4111 179.3806 -179.7844 0.0074 -0.4902 179.7183 179.9755 0.184 119.3377 -152.9569 -34.0408 86.422 55.733 174.6491 -64.8881 26.6656 173.1927 176.9815 -36.4914 -171.4326 -52.619 67.6153 36.9907 155.8043 -83.9614 -69.7709 168.8658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0246422919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.95489999999995 AuxInfo=1/0/N:12,8,10,6,7,30,32,1,5,3,2,16,4;23,19,26,18/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1;1.3/rA:33nC3N2N2O1B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3H/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s5;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s1s3;s30;s1s2;s32;/rC:-2.808,.4509,.1183;-1.4245,-1.4435,-.6042;-.3758,.7148,.351;-3.901,.9443,.2157;-.2205,-.5425,-.4721;1.1306,-2.6798,-.2832;1.9256,-.8157,.8759;2.2165,-3.4378,.1078;.3217,-3.0688,-.9033;3.0315,-1.5348,1.3255;1.7199,.2107,1.1707;3.1849,-2.8554,.9346;2.2956,-4.4739,-.2209;3.7594,-1.0422,1.9704;4.0459,-3.4367,1.2705;.9911,-1.3979,.1059;.1018,-.1939,-1.6072;2.4921,2.2818,-1.0008;1.5208,2.479,-2.0487;1.469,3.5461,-2.3157;1.8146,1.913,-2.9429;.5107,2.1496,-1.7449;3.1863,1.102,-.9165;3.293,.5273,-1.8393;4.0089,1.0744,-.196;2.2919,3.0696,.1928;3.1716,2.9881,.8472;2.1581,4.1296,-.071;1.3967,2.7383,.7524;-1.5447,1.1647,.5462;-1.4061,2.0976,1.0515;-2.5736,-.9574,-.38;-3.264,-1.7407,-.6136; 0.000000 2.454550 0.000000 2.457448 2.582750 0.000000 1.203160 3.536488 3.535196 0.000000 2.833774 1.509561 1.510807 4.028567 0.000000 5.047220 2.856541 3.767606 6.220871 2.535543 0.000000 4.958289 3.715919 2.813267 6.122271 2.549009 2.334626 0.000000 6.353518 4.212002 4.901389 7.525802 3.828559 1.380824 2.747763 0.000000 4.819385 2.404185 4.046655 5.931916 2.619514 1.090908 3.288525 2.179137 0.000000 6.284900 4.856785 4.197686 7.445619 3.845997 2.740895 1.393695 2.401772 3.829312 0.000000 4.654741 3.971648 2.306082 5.748420 2.651644 3.288784 1.087520 3.832510 4.124480 2.188894 0.000000 6.892890 5.060396 5.076006 8.072400 4.350269 2.394561 2.397885 1.400169 3.408940 1.385786 3.406356 0.000000 7.100329 4.813422 5.864000 8.242839 4.674348 2.140089 3.837019 1.089885 2.517161 3.401694 4.920764 2.178432 0.000000 6.984959 5.801928 4.775951 8.105947 4.696282 3.830264 2.147573 3.404203 4.917573 1.090092 2.523695 2.165804 4.326802 0.000000 7.963410 6.116547 6.134508 9.135535 5.441950 3.389052 3.394290 2.167571 4.327791 2.156214 4.327138 1.091805 2.522604 2.511105 0.000000 4.225056 2.518242 2.528266 5.424974 1.591762 1.346897 1.343550 2.379678 2.063597 2.381068 2.062155 2.761113 3.357148 3.356518 3.852874 0.000000 3.443778 2.212891 2.210958 4.543158 1.230381 2.998475 3.143000 4.235078 2.967952 4.356814 3.240105 4.801000 5.005281 5.186203 5.861087 2.274847 0.000000 5.717945 5.419815 3.536607 6.643786 3.951500 5.194749 3.665643 5.832509 5.774795 4.502069 3.098480 5.533214 6.803383 4.634985 6.346175 4.125190 3.494290 0.000000 5.248553 5.113414 3.531011 6.072774 3.827185 5.466411 4.423978 6.335785 5.790262 5.456869 3.943173 6.334404 7.230721 5.793368 7.237943 4.466812 3.058225 1.442329 0.000000 5.813570 6.016466 4.304792 6.481871 4.792761 6.557986 5.424022 7.430131 6.860607 6.443242 4.831412 7.381623 8.330187 6.683537 8.262004 5.525879 4.044625 2.091476 1.101270 0.000000 5.733793 5.217932 4.133183 6.601697 4.034357 5.351182 4.694782 6.172432 5.586288 5.620242 4.452843 6.296855 6.959381 6.054431 7.165915 4.575444 3.026012 2.089671 1.098259 1.783176 0.000000 4.167778 4.237469 2.690205 4.975871 3.066282 5.083633 4.202753 6.128686 5.289150 5.418156 3.704279 6.275421 7.027005 5.877513 7.266122 4.029939 2.382852 2.120639 1.105073 1.787347 1.786415 0.000000 6.117675 5.276029 3.800693 7.178878 3.808989 4.350712 2.911936 4.753858 5.059777 3.464515 2.701993 4.368936 5.689280 3.641454 5.110908 3.480407 3.416232 1.371474 2.439633 3.298590 2.577935 2.990437 0.000000 6.407809 5.259679 4.277048 7.493360 3.919022 4.169250 3.323499 4.546614 4.757770 3.786330 3.410974 4.375943 5.350322 4.146659 5.094174 3.576106 3.279930 2.103056 2.644538 3.559106 2.307364 3.222140 1.092384 0.000000 6.852476 6.002290 4.433281 7.921606 4.536311 4.731333 3.010178 4.864597 5.591134 3.174548 2.802311 4.171395 5.806838 3.039022 4.743610 3.912758 4.343379 2.099066 3.405224 4.129577 3.614336 3.973952 1.093793 1.874057 0.000000 5.733333 5.900360 3.561791 6.547413 4.449858 5.884717 3.961779 6.508336 6.539259 4.798965 3.075084 6.037647 7.554808 4.713844 6.824191 4.653735 4.322773 1.444078 2.442865 2.682714 3.376083 2.788123 2.429370 3.405136 2.660835 0.000000 6.536341 6.547503 4.242431 7.389000 5.070723 6.129308 4.002763 6.538441 6.918941 4.550289 3.150539 5.844225 7.588822 4.225043 6.497865 4.953862 5.056929 2.091783 3.371967 3.635099 4.166740 3.808186 2.582260 3.645207 2.334886 1.099421 0.000000 6.183048 6.646683 4.273098 6.851314 5.258057 6.889711 5.040462 7.569716 7.475373 5.899016 4.134144 7.131348 8.605908 5.786145 7.912808 5.652056 5.027967 2.095342 2.653634 2.419493 3.644003 3.071830 3.307326 4.170318 3.574275 1.100538 1.781360 0.000000 4.828383 5.223705 2.719817 5.618872 3.857279 5.522598 3.595260 6.263555 6.133445 4.610945 2.582273 5.875460 7.332928 4.621547 6.739289 4.206009 3.980210 2.117074 2.815794 3.173506 3.809302 2.714401 2.943724 3.898943 3.239103 1.106443 1.794920 1.786996 0.000000 1.512731 2.853163 1.267571 2.389520 2.388491 4.756559 4.009167 5.959996 4.848349 5.369955 3.457977 6.219392 6.865109 5.918796 7.276804 3.631930 3.032101 4.465069 4.225922 4.790065 4.900872 3.231692 4.952368 5.431446 5.603674 4.298002 5.065481 4.783554 3.342252 0.000000 2.355375 3.909116 1.861203 2.872870 3.270628 5.571284 4.429194 6.682363 5.787710 5.741210 3.653215 6.754447 7.648900 6.114293 7.771745 4.342680 3.820077 4.409233 4.280576 4.658622 5.134361 3.390639 5.094506 5.736201 5.650183 3.918763 4.667941 4.253485 2.890550 1.070000 0.000000 1.512135 1.267653 2.856702 2.394418 2.391108 4.086152 4.673304 5.416176 3.621362 5.887209 4.711997 6.204035 6.008282 6.755575 7.258638 3.624511 3.040777 6.044690 5.599736 6.353830 5.836366 4.585707 6.140437 6.224994 6.891303 6.341672 7.076709 6.954224 5.541067 2.533684 3.570049 0.000000 2.355190 1.863399 3.911758 2.881443 3.273918 4.505935 5.477811 5.782426 3.834701 6.590639 5.641921 6.725133 6.207517 7.516194 7.736950 4.329136 3.835146 7.032984 6.539092 7.297216 6.675851 5.537364 7.055446 7.045614 7.809840 7.393025 8.118671 8.009614 6.606802 3.569664 4.577919 1.070000 0.000000 C11H16BN4O(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 0 214.95489999999995 AuxInfo=1/0/N:12,8,10,6,7,30,32,1,5,3,2,16,4;23,19,26,18/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1;1.3/rA:33nC3N2N2O1B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3H/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s5;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s1s3;s30;s1s2;s32;/rC:3.4139,-.4753,-.3027;1.6066,-1.7446,.7684;1.1365,.4033,-.5866;4.5933,-.3306,-.4912;.6877,-.5865,.4629;-1.2014,-2.2629,.6865;-1.5182,-.5004,-.8114;-2.4711,-2.7497,.4467;-.4979,-2.7384,1.3715;-2.7996,-.9559,-1.1162;-1.0567,.3557,-1.2979;-3.2859,-2.0861,-.4786;-2.8118,-3.6438,.9687;-3.3983,-.4098,-1.8453;-4.2886,-2.4583,-.6979;-.7389,-1.165,.0581;.5312,.042,1.509;-1.1239,2.9251,.4326;-.083,3.0367,1.4248;.2706,4.0781,1.4815;-.4732,2.7503,2.4107;.7825,2.3903,1.1921;-2.1161,1.9891,.5757;-2.3274,1.648,1.5917;-2.9511,2.057,-.1275;-.7787,3.391,-.8899;-1.6799,3.4362,-1.5181;-.3484,4.4024,-.8349;-.0373,2.7271,-1.3735;2.372,.4678,-.8625;2.4664,1.292,-1.5383;2.8314,-1.6459,.457;3.2939,-2.5321,.8384; 0.5109566 0.3771901 0.2458813 -19.24485 -14.51976 -14.46703 -14.41165 -14.40701 -10.38214 -10.37359 -10.37183 -10.35375 -10.34043 -10.34004 -10.32452 -10.32421 -10.31975 -10.31962 -10.30607 -6.83313 -1.13370 -1.09871 -1.03885 -1.00086 -0.95718 -0.93801 -0.89454 -0.80888 -0.79942 -0.76798 -0.76596 -0.75018 -0.68862 -0.68147 -0.66962 -0.64592 -0.61309 -0.58468 -0.57703 -0.57243 -0.56735 -0.56570 -0.55623 -0.55024 -0.54252 -0.52786 -0.50761 -0.49690 -0.48592 -0.47895 -0.47627 -0.47322 -0.46335 -0.45873 -0.45525 -0.43981 -0.40393 -0.39453 -0.39035 -0.37071 -0.36690 -0.36024 -0.33945 -0.26866 -0.20812 -0.00365 0.00086 0.02512 0.07887 0.11945 0.13615 0.16084 0.16398 0.17846 0.18214 0.18647 0.18700 0.19431 0.19813 0.20820 0.21251 0.22263 0.22513 0.22896 0.24161 0.25879 0.27253 0.27803 0.28401 0.29765 0.30362 0.31826 0.32835 0.33651 0.34012 0.34518 0.35275 0.35948 0.36650 0.40330 0.40982 0.41566 0.44098 0.44341 0.46898 0.47573 0.48828 0.49718 0.51344 0.52407 0.53039 0.53483 0.54356 0.54954 0.55814 0.56312 0.56351 0.56938 0.58138 0.59299 0.59917 0.62125 0.62959 0.63502 0.65506 0.65866 0.67757 0.68322 0.68488 0.69656 0.70258 0.70874 0.71046 0.72223 0.72839 0.73542 0.74011 0.74907 0.75480 0.75701 0.76174 0.76869 0.77081 0.78398 0.78896 0.79147 0.79595 0.80393 0.81123 0.81334 0.81652 0.82526 0.83038 0.83855 0.86049 0.88591 0.89430 0.90550 0.91697 0.93074 0.94163 0.97362 1.01018 1.01847 1.04058 1.05441 1.06940 1.07859 1.09485 1.10449 1.11386 1.12635 1.15287 1.16293 1.17420 1.18714 1.19918 1.21568 1.22037 1.23387 1.25225 1.26364 1.27133 1.28086 1.30425 1.32064 1.32830 1.33445 1.34623 1.34985 1.35474 1.37779 1.38399 1.40386 1.42507 1.45451 1.47563 1.49352 1.53630 1.55659 1.58318 1.60993 1.61174 1.61839 1.62776 1.64283 1.65609 1.67958 1.69659 1.71003 1.71992 1.72784 1.73628 1.75342 1.76624 1.77376 1.78047 1.78548 1.80495 1.81440 1.82280 1.82960 1.84485 1.85789 1.87150 1.87863 1.88460 1.89678 1.90566 1.91049 1.91444 1.92218 1.93045 1.93879 1.94612 1.96139 1.98781 1.99945 2.00508 2.01784 2.02786 2.04855 2.05240 2.06977 2.08706 2.09402 2.09599 2.10122 2.11831 2.13472 2.14895 2.19864 2.20800 2.23188 2.24714 2.25896 2.27214 2.28163 2.29271 2.30805 2.35295 2.36330 2.37219 2.37899 2.38519 2.39147 2.40782 2.42682 2.45642 2.47020 2.49102 2.49600 2.50843 2.52372 2.53061 2.55292 2.58422 2.59486 2.63043 2.65176 2.66526 2.69914 2.70496 2.72498 2.73559 2.75008 2.76779 2.77097 2.77662 2.78551 2.78873 2.79796 2.82467 2.83443 2.85234 2.89157 2.94539 2.95027 2.96218 2.97340 2.98377 3.00535 3.03434 3.03984 3.06951 3.09431 3.12968 3.14126 3.16461 3.18242 3.19988 3.25634 3.26525 3.28855 3.29664 3.35938 3.40377 3.50174 3.62909 3.73526 3.75475 -19.24485 -14.51893 -14.46149 -14.41162 -14.40701 -10.38215 -10.37370 -10.37201 -10.35377 -10.34014 -10.33962 -10.32473 -10.32421 -10.31990 -10.31973 -10.29788 -6.83313 -1.13370 -1.09751 -1.02587 -1.00082 -0.95716 -0.93708 -0.89413 -0.80734 -0.78661 -0.76753 -0.76535 -0.74987 -0.68820 -0.68142 -0.65653 -0.64558 -0.61261 -0.58393 -0.57628 -0.56784 -0.56523 -0.55837 -0.54990 -0.54914 -0.53580 -0.52749 -0.50720 -0.49675 -0.48542 -0.47833 -0.47480 -0.47010 -0.46020 -0.45459 -0.45372 -0.43852 -0.40098 -0.39396 -0.37637 -0.36783 -0.36247 -0.33956 -0.33369 -0.26853 -0.00604 0.00088 0.01922 0.07219 0.07905 0.12005 0.13662 0.16163 0.16461 0.18007 0.18376 0.18753 0.18879 0.19549 0.19880 0.20881 0.21419 0.22566 0.22676 0.23095 0.24349 0.25978 0.27389 0.27961 0.28546 0.29770 0.30445 0.31866 0.32877 0.33703 0.34102 0.34625 0.35402 0.36008 0.36944 0.40523 0.41159 0.41591 0.44139 0.44412 0.47153 0.47672 0.48915 0.49835 0.51389 0.52572 0.53192 0.53683 0.54618 0.55010 0.55865 0.56408 0.56791 0.57130 0.58280 0.59673 0.60968 0.62234 0.63186 0.63689 0.65603 0.65982 0.67984 0.68393 0.68705 0.69772 0.70550 0.70894 0.71105 0.72310 0.72927 0.73705 0.74309 0.75340 0.75675 0.75769 0.76250 0.76890 0.77255 0.78515 0.79013 0.79216 0.79730 0.80518 0.81192 0.81717 0.82157 0.82693 0.83184 0.83916 0.86084 0.88787 0.89587 0.90605 0.91724 0.93114 0.94340 0.98163 1.01670 1.02082 1.04223 1.05569 1.07069 1.08102 1.09581 1.10550 1.11672 1.12749 1.15373 1.16411 1.17643 1.18938 1.20208 1.21898 1.22075 1.23464 1.25388 1.26477 1.27306 1.28259 1.30537 1.32156 1.33050 1.33646 1.34924 1.35302 1.35932 1.38113 1.38512 1.40433 1.42664 1.45461 1.47584 1.49444 1.53670 1.56018 1.58494 1.61075 1.61213 1.61963 1.62881 1.64848 1.65653 1.68059 1.69757 1.71102 1.72166 1.72961 1.73692 1.75527 1.76780 1.77551 1.78213 1.79031 1.80786 1.81491 1.82325 1.83017 1.84863 1.85993 1.87495 1.87965 1.88467 1.90042 1.90781 1.91448 1.91830 1.92335 1.93314 1.93981 1.94768 1.96185 1.98835 2.00020 2.00758 2.01796 2.03264 2.04979 2.05387 2.06981 2.08993 2.09793 2.10130 2.10280 2.11857 2.13528 2.14959 2.19971 2.20988 2.25397 2.25755 2.26156 2.27616 2.28246 2.29291 2.30828 2.35810 2.36801 2.37593 2.38554 2.39022 2.39409 2.40885 2.42690 2.45661 2.47155 2.49214 2.49860 2.50918 2.52425 2.53664 2.55301 2.58460 2.59498 2.63100 2.65234 2.66562 2.70170 2.71175 2.73188 2.73647 2.75242 2.76795 2.77152 2.77798 2.78772 2.79681 2.79991 2.82487 2.83451 2.85373 2.89967 2.94639 2.95315 2.96280 2.97557 2.98420 3.00718 3.03889 3.05064 3.06999 3.09449 3.13544 3.14800 3.16481 3.18284 3.20007 3.25635 3.26533 3.28864 3.30427 3.36697 3.40411 3.50177 3.62911 3.73553 3.75477 2-A. -6.9906 -0.4833 -0.8527 7.0590 -110.1634 -90.1768 -98.3421 10.3877 5.1303 -2.0900 -10.6027 9.3840 1.2187 10.3877 5.1303 -2.0900 -139.3117 2.9761 -3.7579 -8.8393 -25.0081 -2.3889 -3.5024 8.5298 3.6517 7.7925 -3559.4119 -2292.2924 -498.4930 118.0314 127.8454 90.5523 -52.4770 -10.6940 2.6906 -854.2164 -586.3064 -468.8432 -13.9471 -5.2586 -2.9138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.95489999999995 AuxInfo=1/0/N:12,8,10,6,7,30,32,1,5,3,2,16,4;23,19,26,18/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1;1.3/rA:33nC3N2N2O1B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3H/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s5;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s1s3;s30;s1s2;s32;/rC:-2.8077,.3352,.1357;-1.3808,-1.4673,-.6807;-.4014,.6859,.3947;-3.9248,.7838,.2658;-.212,-.5271,-.4929;1.1551,-2.6692,-.3049;1.9456,-.8121,.8582;2.2434,-3.4281,.0855;.3403,-3.0505,-.9227;3.0554,-1.5254,1.3027;1.7379,.2179,1.1418;3.2116,-2.8468,.9095;2.3237,-4.4638,-.2448;3.7847,-1.0311,1.9448;4.0759,-3.426,1.241;1.0165,-1.3896,.0834;.1519,-.1412,-1.6042;2.5389,2.3446,-1.0034;1.5575,2.5306,-2.0453;1.4237,3.6058,-2.2442;1.9011,2.0498,-2.9714;.5774,2.0997,-1.7722;3.271,1.1812,-.9603;3.4189,.6599,-1.9087;4.077,1.1441,-.2214;2.2602,3.0346,.234;3.1272,2.9605,.9068;2.0721,4.1016,.0371;1.3715,2.6093,.7392;-1.5877,1.0769,.6113;-1.8088,1.9876,1.1982;-2.5446,-1.0296,-.436;-3.451,-1.6408,-.6007; 0.000000 2.439512 0.000000 2.445452 2.598444 0.000000 1.210870 3.526335 3.527144 0.000000 2.806419 1.511755 1.514906 4.009847 0.000000 4.992370 2.831384 3.764083 6.168808 2.548101 0.000000 4.942810 3.723183 2.822571 6.112209 2.561557 2.329368 0.000000 6.299060 4.191291 4.900537 7.471247 3.844401 1.383027 2.743896 0.000000 4.742638 2.351042 4.030639 5.857082 2.618660 1.091330 3.280001 2.186498 0.000000 6.260940 4.859786 4.202796 7.425034 3.859622 2.739288 1.392164 2.400274 3.827546 0.000000 4.657008 3.985890 2.313757 5.757905 2.651220 3.281350 1.088336 3.829402 4.110626 2.191054 0.000000 6.852404 5.051946 5.079217 8.032690 4.366779 2.394862 2.396954 1.397946 3.412126 1.387518 3.408528 0.000000 7.036066 4.784638 5.861271 8.175709 4.689270 2.142439 3.833331 1.090093 2.528006 3.400707 4.917734 2.176138 0.000000 6.971329 5.810892 4.782721 8.096306 4.708525 3.828714 2.147404 3.402664 4.915717 1.090166 2.528744 2.167261 4.325794 0.000000 7.921579 6.107789 6.137551 9.093103 5.458564 3.390190 3.393690 2.166363 4.333236 2.158135 4.330580 1.091944 2.520892 2.513064 0.000000 4.195411 2.517298 2.532757 5.401205 1.607852 1.344311 1.340510 2.379236 2.056168 2.379598 2.055385 2.761239 3.356683 3.355100 3.853168 0.000000 3.465961 2.227244 2.232940 4.579481 1.231473 3.014247 3.119481 4.246625 2.994040 4.335578 3.191418 4.795990 5.024977 5.156154 5.855231 2.270361 0.000000 5.824190 5.477134 3.653984 6.769553 4.009338 5.247899 3.712470 5.881905 5.826436 4.534468 3.125147 5.573336 6.853915 4.651834 6.379592 4.176559 3.498317 0.000000 5.350830 5.145806 3.632383 6.200685 3.858868 5.498058 4.444624 6.365290 5.821578 5.468436 3.941941 6.354785 7.262982 5.793754 7.254181 4.493631 3.051055 1.443365 0.000000 5.853663 6.003857 4.338316 6.547569 4.777398 6.573284 5.423559 7.454851 6.872152 6.447602 4.800167 7.401217 8.362180 6.680057 8.284109 5.526129 4.008367 2.091369 1.101571 0.000000 5.896287 5.328069 4.300296 6.784051 4.153156 5.471320 4.781016 6.282434 5.713707 5.690521 4.505646 6.383978 7.073895 6.099938 7.242802 4.684479 3.119192 2.089647 1.098570 1.782635 0.000000 4.267604 4.213035 2.766361 5.114223 3.026554 5.022835 4.155666 6.064912 5.225186 5.360669 3.657791 6.212757 6.961487 5.822834 7.200840 3.976400 2.287109 2.120975 1.104916 1.790893 1.786779 0.000000 6.234296 5.360201 3.945581 7.310283 3.907400 4.442037 3.006171 4.836865 5.147567 3.534592 2.774410 4.441238 5.768505 3.687600 5.169158 3.575132 3.448507 1.375185 2.435949 3.307419 2.583642 2.959363 0.000000 6.561671 5.391713 4.461120 7.659928 4.073981 4.333552 3.463171 4.697902 4.921086 3.901396 3.511023 4.503573 5.497304 4.224151 5.200664 3.733807 3.377613 2.105316 2.642568 3.573759 2.316212 3.188397 1.092352 0.000000 6.941179 6.067764 4.543713 8.024692 4.611053 4.804695 3.087944 4.935696 5.661182 3.239240 2.861438 4.237352 5.875654 3.083804 4.798398 3.984929 4.355540 2.101940 3.405348 4.146195 3.621699 3.945227 1.094067 1.874706 0.000000 5.742810 5.861827 3.553391 6.581919 4.396130 5.834790 3.909762 6.464453 6.484802 4.750589 3.005187 5.996057 7.513998 4.667077 6.786054 4.598240 4.232036 1.443962 2.437821 2.677178 3.372428 2.780423 2.425531 3.402003 2.661238 0.000000 6.535223 6.515178 4.229294 7.408066 5.027172 6.086894 3.953667 6.501526 6.873554 4.503889 3.083436 5.807928 7.555964 4.176505 6.465239 4.904788 4.977795 2.091471 3.370968 3.639602 4.168071 3.797277 2.583165 3.647670 2.339747 1.099900 0.000000 6.165037 6.591702 4.232427 6.857338 5.188723 6.841142 4.983511 7.531826 7.421116 5.850808 4.051651 7.095093 8.573783 5.737433 7.882255 5.592011 4.937868 2.094676 2.658748 2.422839 3.645510 3.084658 3.310716 4.176826 3.582365 1.101211 1.780964 0.000000 4.796020 5.119622 2.638508 5.622118 3.723271 5.385114 3.471343 6.134993 5.988236 4.499877 2.452656 5.760590 7.204487 4.531027 6.632548 4.067924 3.813749 2.114096 2.791770 3.145785 3.789671 2.682803 2.921566 3.873468 3.223198 1.107135 1.798224 1.791821 0.000000 1.504903 2.860965 1.267741 2.380639 2.384240 4.732394 4.014140 5.937094 4.806861 5.367352 3.475436 6.206275 6.836079 5.923264 7.262844 3.625481 3.068966 4.609053 4.366155 4.859828 5.094514 3.378639 5.107583 5.620595 5.725945 4.333740 5.085780 4.782534 3.334938 0.000000 2.203908 3.955985 2.078697 2.606929 3.425383 5.720983 4.695689 6.854822 5.873618 6.001061 3.964095 6.975641 7.796227 6.399840 7.996164 4.542094 4.028617 4.886457 4.706115 4.991805 5.581485 3.811864 5.577956 6.224593 6.113052 4.310783 5.039383 4.569330 3.272921 1.105753 0.000000 1.502871 1.267198 2.868135 2.384504 2.386767 4.048855 4.677985 5.380504 3.555776 5.884647 4.731265 6.184373 5.960779 6.762293 7.237805 3.616679 3.069972 6.127724 5.664986 6.364256 5.972843 4.617882 6.243630 6.370766 6.972509 6.328719 7.063481 6.918574 5.473478 2.539670 3.509350 0.000000 2.204660 2.079010 3.962883 2.617952 3.426841 4.728829 5.651381 6.007685 4.057753 6.780142 5.780600 6.937298 6.437708 7.694649 7.951950 4.526529 4.029467 7.205889 6.676298 7.347847 6.919964 5.620685 7.299176 7.362089 8.035556 7.427936 8.168049 7.992906 6.566277 3.510959 4.370133 1.105585 0.000000 C11H16BN4O(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 0 214.95489999999995 AuxInfo=1/0/N:12,8,10,6,7,30,32,1,5,3,2,16,4;23,19,26,18/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1;1.3/rA:33nC3N2N2O1B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3H/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s5;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s1s3;s30;s1s2;s32;/rC:3.4355,-.2717,-.2843;1.7203,-1.5856,.8484;1.1312,.4737,-.6227;4.6127,-.0754,-.4888;.7435,-.4931,.4772;-1.0057,-2.3339,.6886;-1.4673,-.6123,-.8111;-2.2278,-2.9324,.4412;-.2593,-2.74,1.3734;-2.7035,-1.1728,-1.1205;-1.0785,.2879,-1.2832;-3.0932,-2.3431,-.4851;-2.4912,-3.8535,.9612;-3.3455,-.6786,-1.85;-4.0599,-2.7998,-.7072;-.6409,-1.1998,.0659;.4906,.1561,1.4927;-1.4046,2.8916,.4141;-.3761,3.0803,1.409;-.0375,4.1285,1.4015;-.7769,2.8555,2.4069;.4976,2.428,1.2298;-2.3426,1.9009,.5869;-2.5583,1.6043,1.6159;-3.1623,1.8794,-.1374;-1.0373,3.2719,-.9296;-1.9219,3.2386,-1.5825;-.647,4.3016,-.937;-.2591,2.5989,-1.3385;2.363,.5852,-.9008;2.7338,1.311,-1.648;2.9379,-1.4301,.5338;3.7182,-2.16,.8179; 0.5048388 0.3738638 0.2442406 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= 335 335 335 335 335 MxSgAt= 33 MxSgA2= 33. 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= 334 334 334 334 334 MxSgAt= 33 MxSgA2= 33. 1 0.7546 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 C N N O B C C C H C H C H H H N H N C H H H C H H C H H H C H C H 13 14 14 17 11 13 13 13 1 13 1 13 1 1 1 14 1 14 13 1 1 1 13 1 1 13 1 1 1 13 1 13 1 -0.00006 -0.00008 0.00350 0.00001 -0.00000 -0.00461 0.00747 0.00579 0.00016 0.00482 0.00148 -0.00184 -0.00054 -0.00035 -0.00001 0.01446 0.00008 0.08807 -0.01152 0.00237 0.00083 0.00615 0.17323 -0.00622 -0.00386 -0.00651 0.00143 0.00115 0.00618 -0.00004 -0.00000 0.00018 -0.00001 -0.06505 -0.02726 1.13061 -0.00769 -0.00094 -5.18313 8.39317 6.50960 0.72685 5.42151 6.59745 -2.06898 -2.43281 -1.54559 -0.05475 4.67248 0.35717 28.45515 -12.95028 10.58667 3.71963 27.48267 194.74795 -27.78516 -17.24011 -7.32201 6.38408 5.13146 27.61671 -0.04941 -0.01618 0.20470 -0.06256 -0.02321 -0.00973 0.40343 -0.00274 -0.00034 -1.84947 2.99489 2.32279 0.25936 1.93453 2.35413 -0.73826 -0.86809 -0.55150 -0.01954 1.66726 0.12745 10.15350 -4.62098 3.77759 1.32725 9.80650 69.49091 -9.91444 -6.15170 -2.61268 2.27800 1.83103 9.85433 -0.01763 -0.00577 0.07304 -0.02232 -0.02170 -0.00909 0.37713 -0.00257 -0.00031 -1.72891 2.79966 2.17137 0.24245 1.80842 2.20067 -0.69014 -0.81150 -0.51555 -0.01826 1.55857 0.11914 9.49162 -4.31975 3.53133 1.24073 9.16723 64.96092 -9.26813 -5.75068 -2.44236 2.12950 1.71167 9.21194 -0.01648 -0.00540 0.06828 -0.02087 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 0.001057 0.001330 0.003599 0.000730 0.002234 0.002523 0.002404 -0.012641 -0.000551 -0.011768 -0.006549 -0.002212 -0.002240 -0.001936 0.000060 -0.027380 0.002075 -0.133278 0.005300 0.003199 -0.001515 0.008491 -0.159214 -0.036842 0.015973 -0.009141 -0.006857 -0.002736 0.000163 0.001813 0.001688 0.000140 0.000328 -0.000403 0.001665 -0.000672 -0.000819 0.000568 0.003542 -0.004803 0.002458 0.001879 0.004827 0.004253 0.004348 0.003088 0.000402 0.001131 0.003411 0.000469 0.417453 -0.006249 -0.001088 -0.005297 -0.005057 0.386472 -0.006442 -0.019063 -0.003521 -0.001866 0.002627 -0.004784 -0.000413 -0.001050 -0.000170 0.000132 -0.000654 -0.002995 -0.002927 0.000089 -0.002802 -0.006065 0.002399 0.010182 -0.001327 0.006941 0.002295 -0.002136 -0.000848 0.001534 -0.001191 0.023970 -0.002544 -0.284175 0.000948 -0.002110 0.006812 -0.003434 -0.227258 0.043284 0.003091 0.012663 0.008723 0.000109 0.004621 -0.001400 -0.000638 0.000030 -0.000459 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 -0.000736 -0.002114 -0.003403 -0.000379 -0.003184 0.004703 0.005642 -0.011150 -0.000299 -0.004650 -0.004010 0.000916 0.001439 0.000918 0.001626 -0.036842 -0.003716 -0.422036 0.005640 0.006152 0.001530 0.000612 -0.404586 -0.012258 -0.019885 0.007149 0.000076 0.004639 0.002234 -0.000664 -0.000591 -0.000811 -0.000719 -0.000221 0.000405 -0.002266 -0.000006 0.000189 0.004263 -0.000695 -0.015623 0.000158 -0.007261 -0.005198 0.000829 -0.001636 0.003060 0.000323 -0.043437 0.003147 -0.138180 0.013206 0.005604 0.008457 0.005351 -0.174325 -0.023438 0.042172 -0.006569 0.000638 -0.004612 -0.007701 -0.000804 -0.001408 0.000382 0.000140 0.000051 -0.000724 0.001601 -0.000153 0.000493 -0.008906 -0.011282 0.023539 -0.000964 0.020542 0.010195 0.001625 -0.001139 0.002347 0.000495 0.061927 -0.001498 0.255401 0.001230 0.004531 0.002200 -0.000225 0.327499 -0.018005 0.012192 -0.011412 -0.007568 -0.007133 -0.002363 0.000594 0.000220 0.000812 -0.000102 0.3736 0.7427 0.5557 -0.1304 -0.5511 0.8242 0.9184 -0.3804 -0.1091 -7.0E-4 -7.0E-4 0.0014 -0.099 -0.088 0.186 -0.035 -0.031 0.066 -0.033 -0.029 0.062 1 C 13 -0.0237 0.1398 0.9899 0.7422 0.6659 -0.0763 -0.6698 0.7329 -0.1195 -0.0031 -6.0E-4 0.0037 -0.12 -0.023 0.143 -0.043 -0.008 0.051 -0.04 -0.008 0.048 2 N 14 0.1337 -0.3307 0.9342 0.5359 0.8171 0.2125 0.8336 -0.4723 -0.2865 -0.0038 -0.0025 0.0063 -0.147 -0.096 0.243 -0.053 -0.034 0.087 -0.049 -0.032 0.081 3 N 14 0.2209 0.9644 0.1457 -0.0719 -0.1329 0.9885 0.9726 -0.2288 0.0399 -9.0E-4 1.0E-4 8.0E-4 0.067 -0.008 -0.059 0.024 -0.003 -0.021 0.022 -0.003 -0.02 4 O 17 -0.2336 -0.3321 0.9139 0.5662 0.7176 0.4055 0.7904 -0.6122 -0.0204 -0.003 -0.0017 0.0047 -0.519 -0.285 0.804 -0.185 -0.102 0.287 -0.173 -0.095 0.268 5 B 11 -0.3537 0.5041 0.7879 0.8742 -0.1215 0.4701 0.3327 0.8551 -0.3977 -0.0137 0.0042 0.0095 -1.835 0.559 1.277 -0.655 0.199 0.456 -0.612 0.186 0.426 6 C 13 -0.2519 0.8041 0.5385 0.8864 -0.0317 0.4619 -0.3885 -0.5936 0.7048 -0.0141 0.0018 0.0123 -1.895 0.247 1.649 -0.676 0.088 0.588 -0.632 0.082 0.55 7 C 13 0.8431 -0.1258 0.5229 0.4024 0.7925 -0.4582 -0.3568 0.5967 0.7188 -0.0207 -0.0168 0.0375 -2.773 -2.256 5.029 -0.99 -0.805 1.795 -0.925 -0.753 1.678 8 C 13 -0.0703 0.2608 0.9628 0.9903 0.1342 0.0359 -0.1198 0.956 -0.2677 -0.0016 -6.0E-4 0.0022 -0.854 -0.313 1.166 -0.305 -0.112 0.416 -0.285 -0.104 0.389 9 H 1 0.5659 -0.514 0.6446 0.798 0.5381 -0.2715 -0.2073 0.668 0.7147 -0.0158 -0.0124 0.0282 -2.122 -1.668 3.791 -0.757 -0.595 1.353 -0.708 -0.557 1.264 10 C 13 0.8481 -0.1367 0.5119 0.448 0.7009 -0.555 -0.2829 0.7 0.6557 -0.009 -0.0064 0.0154 -4.823 -3.406 8.229 -1.721 -1.215 2.936 -1.609 -1.136 2.745 11 H 1 -0.6561 -0.0836 0.75 0.7393 -0.2707 0.6166 0.1514 0.959 0.2394 -0.003 -0.0019 0.0049 -0.408 -0.249 0.657 -0.146 -0.089 0.235 -0.136 -0.083 0.219 12 C 13 0.8557 -0.101 0.5075 -0.4266 0.4174 0.8024 0.2928 0.9031 -0.3141 -0.0034 -6.0E-4 0.004 -1.803 -0.305 2.108 -0.643 -0.109 0.752 -0.602 -0.102 0.703 13 H 1 0.8367 0.117 -0.535 -0.3556 0.859 -0.3683 0.4165 0.4984 0.7603 -0.0038 -0.001 0.0047 -2.008 -0.525 2.533 -0.717 -0.187 0.904 -0.67 -0.175 0.845 14 H 1 0.0338 -0.2218 0.9745 0.8158 -0.5572 -0.1551 0.5774 0.8002 0.1621 -0.0013 -0.0011 0.0024 -0.69 -0.593 1.283 -0.246 -0.212 0.458 -0.23 -0.198 0.428 15 H 1 0.9148 0.2643 0.3055 -0.0037 0.7617 -0.6479 -0.4039 0.5916 0.6978 -0.0525 -0.0491 0.1016 -2.026 -1.893 3.919 -0.723 -0.675 1.398 -0.676 -0.631 1.307 16 N 14 -0.5057 -0.1294 0.8529 0.432 0.8178 0.3802 0.7467 -0.5607 0.3577 -0.0042 -0.0022 0.0064 -2.232 -1.169 3.4 -0.796 -0.417 1.213 -0.744 -0.39 1.134 17 H 1 0.1129 -0.252 0.9611 0.8819 0.4711 0.0199 -0.4578 0.8453 0.2755 -0.3674 -0.3618 0.7292 -14.169 -13.955 28.124 -5.056 -4.98 10.036 -4.726 -4.655 9.381 18 N 14 0.6259 -0.5002 -0.5984 0.1821 0.8398 -0.5114 0.7584 0.2111 0.6167 -0.0118 -0.0058 0.0176 -1.588 -0.775 2.363 -0.567 -0.277 0.843 -0.53 -0.258 0.788 19 C 13 -0.0447 -0.6347 0.7715 0.7006 -0.5704 -0.4287 0.7121 0.5213 0.4702 -0.0062 -0.0052 0.0114 -3.288 -2.796 6.084 -1.173 -0.998 2.171 -1.097 -0.933 2.029 20 H 1 0.8517 -0.1213 -0.5098 0.0259 0.9814 -0.1903 0.5234 0.1489 0.839 -0.0068 -0.0057 0.0125 -3.625 -3.032 6.657 -1.294 -1.082 2.375 -1.209 -1.011 2.221 21 H 1 -0.3176 0.5324 0.7846 0.1652 0.8459 -0.5071 0.9337 0.0314 0.3566 -0.0058 -0.0048 0.0106 -3.069 -2.562 5.632 -1.095 -0.914 2.01 -1.024 -0.855 1.879 22 H 1 0.8871 0.461 0.0249 0.1441 -0.3276 0.9338 -0.4386 0.8247 0.357 -0.3744 -0.3691 0.7434 -50.236 -49.524 99.76 -17.925 -17.671 35.597 -16.757 -16.519 33.276 23 C 13 0.8811 0.3709 0.2936 -0.4221 0.8966 0.134 -0.2135 -0.242 0.9465 -0.0498 -0.0034 0.0532 -26.577 -1.794 28.371 -9.483 -0.64 10.123 -8.865 -0.598 9.464 24 H 1 0.5549 0.5944 -0.582 -0.3101 0.797 0.5183 0.772 -0.1071 0.6266 -0.0496 -0.0034 0.053 -26.445 -1.813 28.258 -9.436 -0.647 10.083 -8.821 -0.605 9.426 25 H 1 0.7929 -0.606 -0.0638 0.5361 0.6439 0.546 -0.2898 -0.4671 0.8354 -0.0141 -0.0072 0.0213 -1.889 -0.972 2.861 -0.674 -0.347 1.021 -0.63 -0.324 0.954 26 C 13 0.9554 -0.2489 -0.1587 0.294 0.8516 0.4339 0.0272 -0.4613 0.8868 -0.007 -0.0057 0.0127 -3.726 -3.039 6.765 -1.329 -1.084 2.414 -1.243 -1.014 2.257 27 H 1 0.5899 0.2943 0.7519 0.6929 -0.6627 -0.2841 0.4147 0.6886 -0.5948 -0.0063 -0.0053 0.0116 -3.362 -2.818 6.18 -1.2 -1.006 2.205 -1.121 -0.94 2.061 28 H 1 0.7026 -0.6024 0.3788 0.3946 0.7727 0.4972 -0.5922 -0.1998 0.7806 -0.0059 -0.0052 0.0111 -3.15 -2.755 5.905 -1.124 -0.983 2.107 -1.051 -0.919 1.97 29 H 1 0.1462 -0.3413 0.9285 0.3528 0.8949 0.2734 0.9242 -0.2877 -0.2512 -0.0017 -5.0E-4 0.0022 -0.234 -0.066 0.3 -0.084 -0.024 0.107 -0.078 -0.022 0.1 30 C 13 0.4525 0.3138 0.8347 0.016 0.933 -0.3595 0.8916 -0.176 -0.4171 -0.0013 -0.0011 0.0025 -0.703 -0.611 1.314 -0.251 -0.218 0.469 -0.235 -0.204 0.438 31 H 1 0.4984 0.6868 -0.5291 0.6757 0.0746 0.7334 -0.5432 0.723 0.4269 -0.0014 5.0E-4 9.0E-4 -0.186 0.062 0.123 -0.066 0.022 0.044 -0.062 0.021 0.041 32 C 13 -2.75031378e+00 -1.90155532e-01 -3.35480942e-01 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 6 7 7 8 5 6 6 6 1 6 1 6 1 1 1 7 1 7 6 1 1 1 6 1 1 6 1 1 1 6 1 6 1 0.002907487 -0.003053043 0.002353759 0.027855444 0.009645253 0.001895056 0.011942156 -0.023297857 -0.012263257 -0.009048596 0.004157447 0.000430872 -0.004790715 0.002567212 0.000026741 -0.000187451 0.001966479 0.000721209 -0.001221668 -0.002622109 -0.000145786 0.001265576 -0.000019296 0.000945329 -0.000780054 0.000960020 0.000157731 -0.000106381 0.000158307 -0.000034083 -0.001188966 0.000304439 -0.000788773 -0.000226397 -0.000851307 -0.000427225 0.000180241 -0.000116981 0.000006294 0.000188326 -0.000044582 0.000020770 0.000124051 -0.000063683 -0.000000602 0.004203375 -0.001458328 0.000125134 0.002155730 -0.000613033 -0.001232319 -0.000224990 0.002459282 0.000283361 -0.001188841 -0.000366613 0.000415450 0.000393214 0.000496748 -0.000203461 0.000058920 -0.000039247 0.000086811 0.000374005 -0.000488920 0.000089522 0.001090039 -0.001021368 -0.000176572 -0.000180168 0.000010594 0.000121066 0.000155886 0.000047428 0.000087675 -0.000332705 -0.000889055 -0.000755103 0.000192400 -0.000012947 0.000106261 0.000337277 0.000490276 -0.000375278 -0.000151393 -0.001109167 -0.000197103 0.023100412 -0.010017593 -0.005515052 -0.036148737 0.025162161 0.013786691 0.024259720 -0.008096525 -0.004989985 -0.045007199 0.005756009 0.005444864 0.045007199 0.008694088 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7542 0.7602 0.7547 0.7547 0.7546 0.7545 0.7544 0.7543 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7543 0.7543 0.7543 0.7543 0.7543 open 1 1 1 -747.049846456592 -747.049857553971 -0.000011097379 -747.049858298771 -0.000000744800 -747.049858345279 -0.000000046508 -747.049858372041 -0.000000026763 -747.049858374594 -0.000000002553 -747.049858375598 -0.000000001004 -747.049858375746 -0.000000000149 -747.049858375802 -0.000000000055 -747.049858375809 -0.000000000008 -747.049858375824 -0.000000000015 -747.049858376 11 0.7543 7.392948950951e+02 -4.041439802698e+03 1.401746709743e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572631104 LenY= 1572518438 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. 0.7543 (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 C N N O B C C C H C H C H H H N H N C H H H C H H C H H H C H C H 13 14 14 17 11 13 13 13 1 13 1 13 1 1 1 14 1 14 13 1 1 1 13 1 1 13 1 1 1 13 1 13 1 -0.00006 -0.00032 0.00394 0.00006 0.00047 -0.00335 0.00813 0.00436 0.00011 0.00402 0.00119 -0.00122 -0.00042 -0.00027 -0.00003 0.01088 0.00000 0.09150 -0.00977 0.00192 0.00097 0.00608 0.17481 -0.00634 -0.00412 -0.00430 0.00144 0.00091 0.00596 -0.00007 -0.00001 0.00026 -0.00002 -0.06629 -0.10439 1.27237 -0.03403 0.67027 -3.76200 9.14108 4.90487 0.50195 4.51698 5.31748 -1.37241 -1.86312 -1.20549 -0.11498 3.51660 0.02082 29.56460 -10.98580 8.59493 4.32302 27.17095 196.52505 -28.31836 -18.41388 -4.82948 6.44999 4.06645 26.63308 -0.07902 -0.04185 0.28840 -0.08207 -0.02365 -0.03725 0.45401 -0.01214 0.23917 -1.34237 3.26176 1.75018 0.17911 1.61177 1.89741 -0.48971 -0.66481 -0.43015 -0.04103 1.25481 0.00743 10.54938 -3.92001 3.06688 1.54256 9.69527 70.12503 -10.10470 -6.57053 -1.72328 2.30152 1.45101 9.50335 -0.02820 -0.01493 0.10291 -0.02928 -0.02211 -0.03482 0.42442 -0.01135 0.22358 -1.25487 3.04913 1.63609 0.16743 1.50670 1.77372 -0.45779 -0.62147 -0.40211 -0.03835 1.17301 0.00694 9.86169 -3.66447 2.86696 1.44200 9.06325 65.55370 -9.44599 -6.14221 -1.61094 2.15148 1.35642 8.88384 -0.02636 -0.01396 0.09620 -0.02738 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 0.001116 0.001685 0.003787 0.000494 0.002241 0.000801 0.000438 -0.008247 -0.000477 -0.009149 -0.004992 -0.002434 -0.002016 -0.002093 -0.000242 -0.015265 0.002697 -0.091970 0.004136 0.002854 -0.002087 0.008451 -0.100695 -0.034750 0.016310 -0.010076 -0.007061 -0.002907 0.000498 0.001889 0.001400 0.000057 0.000458 -0.000542 0.001436 -0.000830 -0.001110 0.000014 0.003828 -0.001121 0.000761 0.001697 0.003963 0.003168 0.004118 0.002846 0.000672 0.001382 -0.002491 -0.000000 0.405298 -0.005812 -0.000165 -0.004846 -0.005053 0.375375 -0.010235 -0.020086 -0.004662 -0.002807 0.002069 -0.004935 -0.000660 -0.000869 -0.000215 -0.000016 -0.000574 -0.003122 -0.002957 0.000616 -0.002255 -0.004630 0.000684 0.007486 -0.001220 0.005186 0.001824 -0.001684 -0.000830 0.001421 -0.001140 0.017756 -0.002697 -0.313329 0.001676 -0.002689 0.006933 -0.003398 -0.274680 0.044986 0.003776 0.014739 0.009868 0.000837 0.004436 -0.001229 -0.000531 0.000158 -0.000442 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 -0.000610 -0.001760 -0.003268 -0.000208 -0.003110 0.002955 0.005074 -0.009439 -0.000656 -0.004771 -0.004651 -0.000009 0.000780 0.000878 0.001416 -0.030855 -0.003730 -0.454168 0.007223 0.006617 0.002118 0.001416 -0.462077 -0.015049 -0.015756 0.007012 0.000080 0.004420 0.002072 -0.000624 -0.000345 -0.000612 -0.000654 -0.000182 0.000330 -0.002053 0.000118 -0.000149 0.003461 0.000631 -0.013531 0.000270 -0.007239 -0.005880 0.000085 -0.001180 0.002538 0.000266 -0.038177 0.003020 -0.118988 0.013597 0.005262 0.008208 0.005629 -0.168820 -0.023840 0.043515 -0.007644 0.000640 -0.004835 -0.008098 -0.000853 -0.001087 0.000569 0.000144 -0.000012 -0.000986 0.001462 0.000147 0.000711 -0.006000 -0.009209 0.016862 -0.000831 0.016548 0.008882 0.002317 -0.001011 0.002748 0.000591 0.044086 -0.001129 0.201301 0.002339 0.004744 0.003327 0.000093 0.277107 -0.017481 0.016099 -0.010807 -0.006857 -0.007426 -0.002036 0.000316 0.000136 0.001078 -0.000047 0.3188 0.879 0.3545 -0.0311 -0.3641 0.9308 0.9473 -0.3078 -0.0887 -8.0E-4 -6.0E-4 0.0013 -0.103 -0.076 0.179 -0.037 -0.027 0.064 -0.034 -0.025 0.06 1 C 13 0.0077 0.2054 0.9786 0.7026 0.6953 -0.1515 0.7116 -0.6887 0.1389 -0.0033 -1.0E-4 0.0035 -0.128 -0.005 0.133 -0.046 -0.002 0.048 -0.043 -0.002 0.044 2 N 14 0.0987 -0.3564 0.9291 0.5152 0.8171 0.2588 0.8514 -0.4531 -0.2642 -0.0037 -0.0024 0.0062 -0.144 -0.094 0.238 -0.051 -0.033 0.085 -0.048 -0.031 0.079 3 N 14 0.1312 0.9872 -0.0909 0.8489 -0.1592 -0.504 0.512 0.011 0.8589 -0.0012 5.0E-4 7.0E-4 0.083 -0.033 -0.05 0.03 -0.012 -0.018 0.028 -0.011 -0.017 4 O 17 -0.3364 -0.5738 0.7467 0.4775 0.5795 0.6604 0.8117 -0.5787 -0.0791 -0.0027 -0.0017 0.0045 -0.468 -0.298 0.766 -0.167 -0.106 0.273 -0.156 -0.099 0.255 5 B 11 -0.3929 0.4449 0.8048 0.8976 -0.005 0.4409 0.2001 0.8956 -0.3974 -0.0096 0.0025 0.0072 -1.293 0.333 0.96 -0.461 0.119 0.342 -0.431 0.111 0.32 6 C 13 -0.3532 0.7267 0.5892 0.8792 0.0427 0.4745 0.3197 0.6856 -0.654 -0.0111 0.001 0.01 -1.483 0.137 1.346 -0.529 0.049 0.48 -0.495 0.046 0.449 7 C 13 0.8511 -0.0466 0.5229 0.331 0.8207 -0.4657 -0.4074 0.5694 0.714 -0.016 -0.0126 0.0287 -2.153 -1.693 3.845 -0.768 -0.604 1.372 -0.718 -0.565 1.283 8 C 13 -0.1115 0.232 0.9663 0.9584 0.282 0.0429 -0.2626 0.9309 -0.2538 -0.0015 -7.0E-4 0.0021 -0.774 -0.351 1.125 -0.276 -0.125 0.401 -0.258 -0.117 0.375 9 H 1 0.6163 -0.4502 0.6461 0.7454 0.5982 -0.2942 -0.254 0.6629 0.7043 -0.0133 -0.0101 0.0234 -1.778 -1.358 3.136 -0.635 -0.485 1.119 -0.593 -0.453 1.046 10 C 13 0.8255 -0.0951 0.5564 0.4347 0.7359 -0.5191 -0.3601 0.6703 0.6489 -0.0084 -0.0058 0.0143 -4.492 -3.118 7.61 -1.603 -1.113 2.715 -1.498 -1.04 2.538 11 H 1 -0.5696 -0.2704 0.7762 0.8219 -0.1904 0.5368 0.0026 0.9437 0.3307 -0.0026 -0.0024 0.0049 -0.343 -0.319 0.662 -0.122 -0.114 0.236 -0.114 -0.106 0.221 12 C 13 0.8576 -0.0267 0.5137 -0.4739 0.3475 0.8092 0.2001 0.9373 -0.2853 -0.0027 -6.0E-4 0.0033 -1.466 -0.306 1.771 -0.523 -0.109 0.632 -0.489 -0.102 0.591 13 H 1 0.8347 0.1692 -0.524 -0.4264 0.8008 -0.4207 0.3485 0.5746 0.7406 -0.0035 -0.0012 0.0047 -1.872 -0.661 2.533 -0.668 -0.236 0.904 -0.624 -0.22 0.845 14 H 1 0.1594 -0.294 0.9424 0.8572 -0.4323 -0.2799 0.4897 0.8524 0.1831 -0.0013 -0.001 0.0023 -0.682 -0.557 1.239 -0.244 -0.199 0.442 -0.228 -0.186 0.413 15 H 1 0.8823 0.3598 0.3035 -0.0812 0.7514 -0.6548 -0.4636 0.5531 0.6922 -0.041 -0.0376 0.0785 -1.58 -1.449 3.029 -0.564 -0.517 1.081 -0.527 -0.483 1.011 16 N 14 -0.4866 -0.2063 0.849 0.3728 0.8298 0.4153 0.7901 -0.5186 0.3268 -0.0042 -0.0022 0.0064 -2.216 -1.196 3.412 -0.791 -0.427 1.218 -0.739 -0.399 1.138 17 H 1 0.0663 -0.2153 0.9743 0.865 0.4991 0.0514 -0.4973 0.8394 0.2193 -0.3659 -0.3611 0.727 -14.112 -13.927 28.039 -5.036 -4.969 10.005 -4.707 -4.645 9.353 18 N 14 0.6626 -0.5136 -0.5451 0.1709 0.8123 -0.5576 0.7292 0.2763 0.626 -0.0126 -0.0059 0.0185 -1.697 -0.792 2.489 -0.606 -0.282 0.888 -0.566 -0.264 0.83 19 C 13 -0.0716 -0.5579 0.8268 0.7165 -0.6055 -0.3464 0.6939 0.5676 0.4431 -0.0063 -0.0053 0.0116 -3.386 -2.818 6.204 -1.208 -1.006 2.214 -1.129 -0.94 2.069 20 H 1 0.8669 -0.1 -0.4884 -0.0232 0.9705 -0.2401 0.498 0.2195 0.839 -0.007 -0.0057 0.0127 -3.711 -3.052 6.763 -1.324 -1.089 2.413 -1.238 -1.018 2.256 21 H 1 -0.3574 0.5081 0.7836 0.1202 0.8571 -0.5009 0.9262 0.0848 0.3674 -0.0059 -0.0049 0.0108 -3.151 -2.619 5.77 -1.124 -0.935 2.059 -1.051 -0.874 1.925 22 H 1 0.8505 0.5256 -0.0191 0.173 -0.2453 0.9539 -0.4967 0.8146 0.2995 -0.3824 -0.3765 0.759 -51.321 -50.528 101.848 -18.313 -18.03 36.342 -17.119 -16.854 33.973 23 C 13 0.8487 0.441 0.2918 -0.4808 0.8733 0.0785 -0.2203 -0.2069 0.9532 -0.0508 -0.0035 0.0543 -27.087 -1.879 28.966 -9.665 -0.67 10.336 -9.035 -0.627 9.662 24 H 1 -0.5325 -0.5942 0.6028 -0.3747 0.804 0.4617 0.759 -0.02 0.6508 -0.0505 -0.0035 0.054 -26.963 -1.867 28.83 -9.621 -0.666 10.287 -8.994 -0.623 9.617 25 H 1 0.8299 -0.5578 0.0107 0.4759 0.7177 0.5084 -0.2913 -0.4169 0.861 -0.0149 -0.0077 0.0226 -1.998 -1.029 3.027 -0.713 -0.367 1.08 -0.666 -0.343 1.01 26 C 13 0.9711 -0.2065 -0.1197 0.237 0.8929 0.3829 0.0278 -0.4002 0.916 -0.0072 -0.0057 0.0129 -3.819 -3.055 6.874 -1.363 -1.09 2.453 -1.274 -1.019 2.293 27 H 1 0.5857 0.3389 0.7363 0.7015 -0.6669 -0.2512 0.4059 0.6636 -0.6284 -0.0064 -0.0054 0.0118 -3.429 -2.869 6.298 -1.224 -1.024 2.247 -1.144 -0.957 2.101 28 H 1 0.7329 -0.4929 0.469 0.2985 0.8524 0.4294 -0.6114 -0.1747 0.7718 -0.0061 -0.0052 0.0113 -3.243 -2.793 6.036 -1.157 -0.997 2.154 -1.082 -0.932 2.013 29 H 1 0.2023 -0.2143 0.9556 0.2711 0.9499 0.1556 0.9411 -0.2275 -0.2503 -0.0015 -8.0E-4 0.0023 -0.199 -0.106 0.304 -0.071 -0.038 0.109 -0.066 -0.035 0.101 30 C 13 0.4231 0.165 0.8909 0.0497 0.9776 -0.2047 0.9047 -0.1309 -0.4054 -0.001 -9.0E-4 0.0019 -0.545 -0.488 1.034 -0.195 -0.174 0.369 -0.182 -0.163 0.345 31 H 1 0.46 0.6746 -0.5774 0.886 -0.3921 0.2477 0.0593 0.6255 0.778 -0.0016 5.0E-4 0.0011 -0.209 0.065 0.143 -0.074 0.023 0.051 -0.07 0.022 0.048 32 C 13 PT20907.200S Wed Jul 3 14:05:13 2024 -19.24481 -14.52250 -14.46464 -14.41966 -14.41507 -10.37502 -10.37331 -10.37171 -10.35576 -10.34251 -10.34236 -10.33136 -10.32723 -10.32139 -10.31832 -10.30381 -6.84412 -1.12949 -1.10170 -1.03661 -1.00228 -0.95799 -0.93999 -0.89630 -0.80643 -0.79645 -0.77082 -0.76860 -0.75292 -0.69512 -0.68543 -0.66739 -0.63836 -0.61522 -0.58552 -0.57936 -0.56956 -0.56555 -0.56169 -0.55457 -0.54655 -0.54214 -0.52641 -0.51085 -0.50248 -0.48923 -0.48047 -0.47563 -0.47024 -0.46083 -0.45680 -0.45669 -0.44510 -0.40543 -0.39807 -0.38966 -0.37337 -0.36957 -0.36359 -0.34423 -0.27360 -0.20939 -0.00509 -0.00226 0.02247 0.07461 0.11935 0.13803 0.16130 0.16970 0.17809 0.18258 0.18543 0.19061 0.19557 0.20047 0.20846 0.21281 0.22377 0.22446 0.22725 0.24112 0.25363 0.27034 0.27272 0.27362 0.30150 0.30987 0.31737 0.32628 0.33434 0.33859 0.34462 0.35330 0.36301 0.36704 0.39778 0.40703 0.41489 0.43452 0.44045 0.46400 0.47250 0.48869 0.49734 0.51323 0.52026 0.52184 0.53614 0.54401 0.54811 0.55849 0.56349 0.56997 0.57221 0.58747 0.59477 0.59609 0.60841 0.62685 0.63011 0.64781 0.65450 0.66972 0.67571 0.68565 0.69601 0.69695 0.70399 0.71106 0.71621 0.72542 0.73331 0.73738 0.74464 0.74708 0.75183 0.76025 0.76372 0.76808 0.77958 0.78269 0.78695 0.79277 0.80181 0.80860 0.81245 0.81574 0.82248 0.83075 0.84025 0.85853 0.88481 0.89714 0.90738 0.91178 0.92745 0.93894 0.96956 1.00685 1.02358 1.03834 1.05151 1.06809 1.07197 1.09786 1.10628 1.12269 1.12555 1.15480 1.16440 1.17657 1.18768 1.19298 1.20696 1.21485 1.22625 1.24718 1.25885 1.26966 1.28032 1.30205 1.31361 1.32338 1.32622 1.33926 1.34857 1.37351 1.38386 1.39497 1.40486 1.43724 1.44890 1.46011 1.48192 1.51296 1.55530 1.57882 1.58253 1.59577 1.60751 1.62464 1.62818 1.64335 1.66673 1.70208 1.70700 1.71842 1.72636 1.75035 1.76058 1.77120 1.78198 1.78416 1.80024 1.81106 1.81645 1.82177 1.82875 1.84022 1.85218 1.85905 1.86543 1.87141 1.88745 1.89908 1.90823 1.91220 1.92082 1.93175 1.93375 1.94239 1.95222 1.96507 1.98562 1.99444 2.00079 2.01481 2.02904 2.03686 2.04802 2.05890 2.08271 2.09079 2.09364 2.10541 2.12344 2.14501 2.19127 2.20377 2.20774 2.22771 2.24655 2.24959 2.27469 2.28017 2.32020 2.35309 2.36115 2.37055 2.38575 2.39152 2.40733 2.42691 2.45308 2.46852 2.48039 2.48742 2.49482 2.51097 2.53097 2.53764 2.55959 2.59543 2.60372 2.60553 2.62655 2.66952 2.70319 2.70902 2.71908 2.73478 2.75193 2.76136 2.76857 2.77153 2.78135 2.78597 2.78793 2.82909 2.83379 2.84698 2.89437 2.92705 2.95014 2.95511 2.95717 2.97068 2.98018 3.00314 3.02857 3.04341 3.07300 3.14040 3.15405 3.17755 3.18112 3.22637 3.24040 3.26834 3.27455 3.29191 3.35290 3.40110 3.49373 3.56410 3.73331 3.74655 -19.24481 -14.52187 -14.45911 -14.41962 -14.41509 -10.37510 -10.37344 -10.37171 -10.35577 -10.34227 -10.34204 -10.33136 -10.32721 -10.32156 -10.31858 -10.29547 -6.84411 -1.12948 -1.10079 -1.02368 -1.00225 -0.95797 -0.93925 -0.89598 -0.80490 -0.78334 -0.77051 -0.76809 -0.75262 -0.69508 -0.68498 -0.65406 -0.63821 -0.61484 -0.58490 -0.57890 -0.56477 -0.56139 -0.55560 -0.55097 -0.54368 -0.53592 -0.52598 -0.51049 -0.50236 -0.48878 -0.48006 -0.47405 -0.46691 -0.45782 -0.45615 -0.45173 -0.44388 -0.40313 -0.39776 -0.37761 -0.37117 -0.36701 -0.34438 -0.33218 -0.27340 -0.00722 -0.00225 0.01790 0.07011 0.07475 0.11991 0.13874 0.16198 0.17002 0.17977 0.18373 0.18733 0.19145 0.19684 0.20119 0.20911 0.21387 0.22571 0.22710 0.22939 0.24325 0.25458 0.27112 0.27471 0.27510 0.30219 0.31036 0.31752 0.32662 0.33482 0.33951 0.34548 0.35471 0.36384 0.36971 0.39976 0.40941 0.41523 0.43485 0.44078 0.46708 0.47313 0.48949 0.49849 0.51370 0.52183 0.52319 0.53749 0.54623 0.54845 0.55976 0.56495 0.57214 0.57528 0.59116 0.59556 0.60610 0.61077 0.62873 0.63265 0.64970 0.65494 0.67099 0.67739 0.68846 0.69741 0.69748 0.70541 0.71177 0.71744 0.72605 0.73382 0.74030 0.74596 0.74810 0.75615 0.76195 0.76477 0.76934 0.77968 0.78354 0.78890 0.79342 0.80258 0.81014 0.81821 0.81897 0.82412 0.83225 0.84097 0.86003 0.88605 0.89862 0.90771 0.91215 0.92828 0.94034 0.97759 1.01511 1.02524 1.03984 1.05252 1.06920 1.07497 1.09977 1.10710 1.12372 1.12626 1.15685 1.16605 1.17843 1.18865 1.19552 1.20890 1.21678 1.22725 1.24841 1.26044 1.27105 1.28310 1.30294 1.31485 1.32425 1.32748 1.34848 1.35112 1.37559 1.38565 1.39557 1.40565 1.43770 1.44907 1.46080 1.48218 1.51329 1.55908 1.57903 1.58385 1.59678 1.60773 1.62577 1.62909 1.64905 1.66799 1.70285 1.70910 1.72047 1.72846 1.75127 1.76190 1.77247 1.78527 1.78918 1.80124 1.81137 1.81714 1.82209 1.82918 1.84462 1.85327 1.86036 1.86644 1.87364 1.88984 1.90237 1.91251 1.91605 1.92234 1.93404 1.93483 1.94313 1.95294 1.96526 1.98627 1.99586 2.00197 2.01630 2.03320 2.03961 2.04865 2.06004 2.08312 2.09492 2.09968 2.10787 2.12418 2.14546 2.19203 2.20541 2.20810 2.24973 2.25100 2.25885 2.27682 2.28319 2.32053 2.35856 2.36583 2.38017 2.38977 2.39518 2.40889 2.42727 2.45320 2.46955 2.48127 2.48802 2.49764 2.51155 2.53671 2.53837 2.55979 2.59571 2.60382 2.60571 2.62699 2.67019 2.70430 2.71696 2.72572 2.73671 2.75412 2.76226 2.76868 2.77207 2.78308 2.78809 2.79556 2.82914 2.83402 2.84804 2.90234 2.92749 2.95196 2.95608 2.95844 2.97238 2.98131 3.00530 3.03653 3.05039 3.07332 3.14655 3.16115 3.17779 3.18139 3.22649 3.24042 3.26843 3.27459 3.29982 3.36052 3.40137 3.49376 3.56411 3.73350 3.74661 2-A. -2.64503907e+00 -5.18840018e-01 -3.79990245e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7230 -1.3188 -0.9658 6.9189 -110.9465 -89.7328 -98.7314 9.8929 5.0049 -1.1955 -11.1430 10.0708 1.0722 9.8929 5.0049 -1.1955 -128.4899 -4.1801 -4.4612 -12.5350 -33.1214 -4.8586 -4.8113 8.8295 3.9728 6.7475 -3603.6585 -2298.4258 -513.2310 83.5335 129.3163 111.6429 -48.2192 -13.9014 4.4213 -862.1368 -589.2069 -475.7326 -5.0033 -5.6550 -0.6883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -747.0498584 0.754337 0. 0.750014 9.225E-9 1.526E-5 -10.3984736,9.4106596,0.987814,-3.0808981,4.570825,-1.4773037 C01 [X(C11H16B1N4O1)] 2.5015308 -0.9237607 0.5466525 -0.000002272 -0.000015335 -0.000005105 -0.000040377 -0.000000024 0.000000844 -0.000032911 0.000006354 0.000002941 -0.000006243 0.000012333 0.000001108 -0.000053051 0.000041281 -0.000019199 -0.000007929 0.000018664 -0.000004994 0.000018272 0.000022159 -0.000002245 -0.000008368 -0.000007018 -0.000009035 0.000004873 -0.000007849 0.000000793 0.000003373 -0.000013281 0.000003733 -0.000016427 -0.000002914 0.000006726 -0.000001283 0.000010554 0.000006057 -0.000000343 -0.000000102 -0.000000748 0.000002862 -0.000002917 -0.000002674 -0.000000274 -0.000000496 -0.000001584 0.000022299 -0.000041605 0.000006368 0.000003118 0.000002724 0.000022624 -0.000021629 -0.000029253 -0.000014076 0.000012439 0.000010113 0.000014228 -0.000002792 0.000003918 -0.000004470 -0.000006354 -0.000002385 -0.000000395 0.000002530 -0.000002893 0.000001000 0.000019584 0.000011742 -0.000006305 0.000002349 -0.000001294 -0.000001111 -0.000000567 0.000001035 -0.000002746 -0.000011973 0.000023510 0.000017083 -0.000004922 -0.000008462 0.000002358 0.000016291 0.000004817 -0.000000559 0.000001845 -0.000005077 -0.000006409 0.000038998 -0.000013303 -0.000012429 0.000010772 -0.000013998 -0.000007975 0.000041043 -0.000011109 0.000032728 0.000017070 0.000010113 -0.000016532 214.95489999999995 AuxInfo=1/0/N:12,8,10,6,7,30,32,1,5,3,2,16,4;23,19,26,18/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1;1.3/rA:33nC3N2N2O1B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3H/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s5;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s1s3;s30;s1s2;s32;/rC:-2.8077,.3352,.1357;-1.3808,-1.4673,-.6807;-.4014,.6859,.3947;-3.9248,.7838,.2658;-.212,-.5271,-.4929;1.1551,-2.6692,-.3049;1.9456,-.8121,.8582;2.2434,-3.4281,.0855;.3403,-3.0505,-.9227;3.0554,-1.5254,1.3027;1.7379,.2179,1.1418;3.2116,-2.8468,.9095;2.3237,-4.4638,-.2448;3.7847,-1.0311,1.9448;4.0759,-3.426,1.241;1.0165,-1.3896,.0834;.1519,-.1412,-1.6043;2.5389,2.3446,-1.0034;1.5575,2.5306,-2.0453;1.4237,3.6058,-2.2442;1.9011,2.0498,-2.9714;.5774,2.0997,-1.7722;3.271,1.1812,-.9603;3.4189,.6599,-1.9087;4.077,1.1441,-.2214;2.2602,3.0346,.234;3.1272,2.9605,.9068;2.0721,4.1016,.0371;1.3715,2.6093,.7392;-1.5877,1.0769,.6113;-1.8088,1.9876,1.1982;-2.5446,-1.0296,-.436;-3.451,-1.6408,-.6007; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 93 C1[X(C11H16BN4O)] 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 0 214.95489999999995 AuxInfo=1/0/N:12,8,10,6,7,30,32,1,5,3,2,16,4;23,19,26,18/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1;1.3/rA:33nC3N2N2O1B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3H/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s5;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s1s3;s30;s1s2;s32;/rC:-2.8077,.3352,.1357;-1.3808,-1.4673,-.6807;-.4014,.6859,.3947;-3.9248,.7838,.2658;-.212,-.5271,-.4929;1.1551,-2.6692,-.3049;1.9456,-.8121,.8582;2.2434,-3.4281,.0855;.3403,-3.0505,-.9227;3.0554,-1.5254,1.3027;1.7379,.2179,1.1418;3.2116,-2.8468,.9095;2.3237,-4.4638,-.2448;3.7847,-1.0311,1.9448;4.0759,-3.426,1.241;1.0165,-1.3896,.0834;.1519,-.1412,-1.6042;2.5389,2.3446,-1.0034;1.5575,2.5306,-2.0453;1.4237,3.6058,-2.2442;1.9011,2.0498,-2.9714;.5774,2.0997,-1.7722;3.271,1.1812,-.9603;3.4189,.6599,-1.9087;4.077,1.1441,-.2214;2.2602,3.0346,.234;3.1272,2.9605,.9068;2.0721,4.1016,.0371;1.3715,2.6093,.7392;-1.5877,1.0769,.6113;-1.8088,1.9876,1.1982;-2.5446,-1.0296,-.436;-3.451,-1.6408,-.6007; 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 12 14 14 16 11 12 12 12 1 12 1 12 1 1 1 14 1 14 12 1 1 1 12 1 1 12 1 1 1 12 1 12 1 12.0000000 14.0030740 14.0030740 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 2 2 0 3 0 0 0 1 0 1 0 1 1 1 2 1 2 0 1 1 1 0 1 1 0 1 1 1 0 1 0 1 3.6000000 4.5500000 4.5500000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "14_p_TMA.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 1 1 1 2 2 3 3 5 5 6 6 6 7 7 7 8 8 10 10 12 17 18 18 18 19 19 19 23 23 26 26 26 30 32 4 30 32 5 32 5 30 16 17 8 9 16 10 11 16 12 13 12 14 15 22 19 23 26 20 21 22 24 25 27 28 29 31 33 1.2109 1.5049 1.5029 1.5118 1.2672 1.5149 1.2677 1.6079 1.2315 1.383 1.0913 1.3443 1.3922 1.0883 1.3405 1.3979 1.0901 1.3875 1.0902 1.0919 2.2871 1.4434 1.3752 1.444 1.1016 1.0986 1.1049 1.0924 1.0941 1.0999 1.1012 1.1071 1.1058 1.1056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 4 30 5 5 2 2 2 3 3 16 8 8 9 10 10 11 6 6 12 7 7 12 8 8 10 5 5 6 5 19 19 23 18 18 18 20 20 21 17 18 18 24 18 18 18 27 27 28 1 1 3 1 1 2 1 1 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 18 18 18 19 19 19 19 19 19 22 23 23 23 26 26 26 26 26 26 30 30 30 32 32 32 30 32 32 32 30 3 16 17 16 17 17 9 16 16 11 16 16 12 13 13 12 14 14 10 15 15 6 7 7 22 23 26 26 20 21 22 21 22 22 19 24 25 25 27 28 29 28 29 29 3 31 31 2 33 33 122.0969 122.6027 115.2087 118.1142 117.6499 118.3013 107.5539 108.1312 108.3635 108.3487 105.4182 123.7482 121.463 114.7765 123.627 121.0907 115.2174 118.8931 119.5916 121.5123 119.1543 119.2848 121.5592 119.0188 120.4355 120.5453 119.0709 120.3702 120.3632 115.3599 119.5763 115.1978 118.6978 109.7981 109.8429 111.9913 108.238 108.5146 108.3651 124.425 116.6587 116.232 118.059 109.8665 110.0437 111.2461 108.0202 109.1286 108.4628 123.5421 114.3043 122.131 123.2218 114.5287 122.2255 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 4 4 32 32 4 4 30 30 32 32 32 5 5 30 30 30 5 5 2 2 3 3 17 17 2 3 16 9 9 16 16 8 8 9 9 11 11 16 16 10 10 11 11 6 6 13 13 7 7 14 14 5 23 23 23 26 26 26 19 19 26 26 19 19 19 23 23 23 18 20 21 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 30 30 30 30 32 32 32 32 5 5 5 32 32 5 5 5 30 30 16 16 16 16 16 16 17 17 17 8 8 8 8 16 16 16 16 10 10 10 10 16 16 16 16 12 12 12 12 12 12 12 12 22 19 19 19 19 19 19 23 23 23 23 26 26 26 26 26 26 22 22 22 3 31 3 31 2 33 2 33 3 16 17 1 33 2 16 17 1 31 6 7 6 7 6 7 22 22 22 12 13 12 13 5 7 5 7 12 14 12 14 5 6 5 6 10 15 10 15 8 15 8 15 19 20 21 22 20 21 22 24 25 24 25 27 28 29 27 28 29 17 17 17 -174.1307 7.5681 9.2691 -169.0321 173.9455 -7.8015 -9.4734 168.7796 20.3915 143.4591 -103.1502 -5.1453 176.7335 -20.5186 -143.1801 102.9147 5.4947 -176.3336 33.5333 -151.5315 162.5061 -22.5587 -81.6692 93.2661 135.3386 5.9775 -109.8574 -178.2279 1.1577 0.4318 179.8173 175.4334 0.4978 -5.7941 179.2703 178.3657 -2.0893 1.437 -179.018 -176.3137 -1.4443 6.5128 -178.6177 -0.4111 179.3806 -179.7844 0.0074 -0.4902 179.7183 179.9755 0.184 119.3377 -152.9569 -34.0408 86.422 55.733 174.6491 -64.8881 26.6656 173.1927 176.9815 -36.4914 -171.4326 -52.619 67.6153 36.9907 155.8043 -83.9614 -69.7709 168.8658 51.5475 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00070 0.00134 0.00285 0.00318 0.00410 0.00496 0.00587 0.00913 0.01006 0.01075 0.01530 0.01740 0.01783 0.01829 0.02252 0.02350 0.02440 0.02529 0.02637 0.02946 0.02993 0.03156 0.03342 0.04231 0.04592 0.04751 0.05207 0.05537 0.05707 0.06031 0.06207 0.06903 0.09601 0.09845 0.10203 0.10753 0.11299 0.11624 0.11982 0.12391 0.12635 0.12923 0.13162 0.13241 0.14120 0.14794 0.15113 0.16008 0.16475 0.17043 0.17446 0.18553 0.19725 0.19950 0.20551 0.21082 0.21535 0.21719 0.21807 0.22408 0.23412 0.26168 0.27547 0.29202 0.29374 0.30339 0.32470 0.32688 0.33106 0.33510 0.33863 0.34056 0.34524 0.34886 0.35922 0.36625 0.36640 0.36998 0.37088 0.37192 0.37673 0.39525 0.39861 0.44259 0.45988 0.48297 0.50954 0.52891 0.56724 0.65899 0.67909 0.77975 0.90522 Angle between quadratic step and forces= 75.38 degrees. 1 2 0.00091167 0.00000098 0.00000089 0.00000002 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 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 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 2.28821 2.84385 2.84001 2.85680 2.39466 2.86276 2.39568 3.03840 2.32715 2.61354 2.06232 2.54038 2.63081 2.05666 2.53320 2.64174 2.05998 2.62203 2.06012 2.06348 4.32201 2.72756 2.59872 2.72869 2.08167 2.07600 2.08799 2.06425 2.06749 2.07851 2.08099 2.09218 2.08957 2.08925 2.13099 2.13982 2.01077 2.06148 2.05338 2.06475 1.87717 1.88725 1.89130 1.89104 1.83989 2.15981 2.11993 2.00323 2.15770 2.11343 2.01092 2.07508 2.08727 2.12079 2.07964 2.08191 2.12161 2.07727 2.10200 2.10391 2.07818 2.10086 2.10073 2.01341 2.08700 2.01058 2.07167 1.91634 1.91712 1.95462 1.88911 1.89394 1.89133 2.17163 2.03608 2.02863 2.06052 1.91753 1.92062 1.94161 1.88531 1.90465 1.89303 2.15622 1.99499 2.13159 2.15063 1.99890 2.13324 -3.03915 0.13209 0.16178 -2.95017 3.03592 -0.13616 -0.16534 2.94576 0.35590 2.50383 -1.80031 -0.08980 3.08458 -0.35812 -2.49896 1.79620 0.09590 -3.07760 0.58527 -2.64472 2.83627 -0.39372 -1.42540 1.62780 2.36210 0.10433 -1.91737 -3.11066 0.02021 0.00754 3.13840 3.06189 0.00869 -0.10113 3.12886 3.11307 -0.03646 0.02508 -3.12445 -3.07725 -0.02521 0.11367 -3.11747 -0.00717 3.13078 -3.13783 0.00013 -0.00856 3.13668 3.14116 0.00321 2.08284 -2.66960 -0.59412 1.50835 0.97272 3.04820 -1.13251 0.46540 3.02278 3.08891 -0.63689 -2.99206 -0.91837 1.18011 0.64561 2.71930 -1.46540 -1.21773 2.94726 0.89967 0.00001 -0.00000 -0.00001 -0.00000 -0.00005 -0.00002 -0.00006 0.00003 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 -0.00003 -0.00005 -0.00010 -0.00006 0.00024 -0.00009 0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00003 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00048 -0.00007 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00004 -0.00001 -0.00005 -0.00005 -0.00001 0.00006 -0.00005 -0.00008 -0.00006 0.00007 -0.00004 0.00015 -0.00002 -0.00009 -0.00009 -0.00008 -0.00001 0.00009 0.00011 -0.00003 -0.00009 -0.00002 0.00002 -0.00000 -0.00001 0.00004 -0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00023 -0.00010 0.00024 0.00009 0.00007 -0.00008 0.00001 -0.00002 -0.00007 -0.00081 -0.00002 0.00001 -0.00002 -0.00003 0.00009 -0.00014 0.00000 -0.00013 0.00021 0.00002 0.00003 -0.00005 0.00003 0.00006 -0.00008 0.00026 0.00025 0.00013 0.00011 -0.00041 0.00009 -0.00027 0.00023 0.00004 0.00003 -0.00002 0.00020 -0.00034 -0.00018 -0.00016 0.00000 0.00007 0.00009 0.00002 -0.00000 0.00007 0.00004 -0.00009 -0.00012 0.00010 -0.00003 0.00008 0.00006 0.00002 -0.00001 -0.00005 0.00010 0.00013 0.00003 0.00006 -0.00025 -0.00030 0.00009 0.00004 -0.00014 -0.00017 0.00017 0.00014 -0.00006 -0.00004 -0.00002 0.00000 0.00002 -0.00000 0.00007 0.00005 0.00058 0.00118 0.00128 0.00119 0.00037 0.00048 0.00039 -0.00044 -0.00050 0.00029 0.00024 -0.00241 -0.00237 -0.00214 -0.00321 -0.00316 -0.00293 -0.00019 -0.00024 -0.00019 0.00001 0.00000 -0.00003 -0.00003 -0.00005 -0.00010 -0.00006 0.00024 -0.00009 0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00003 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00048 -0.00007 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00004 -0.00001 -0.00005 -0.00005 -0.00001 0.00006 -0.00005 -0.00008 -0.00006 0.00007 -0.00004 0.00015 -0.00002 -0.00009 -0.00009 -0.00008 -0.00001 0.00009 0.00011 -0.00003 -0.00009 -0.00002 0.00002 -0.00000 -0.00001 0.00004 -0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00023 -0.00010 0.00024 0.00009 0.00007 -0.00008 0.00001 -0.00002 -0.00007 -0.00081 -0.00002 0.00001 -0.00002 -0.00003 0.00009 -0.00014 0.00000 -0.00013 0.00021 0.00002 0.00003 -0.00005 0.00003 0.00006 -0.00008 0.00026 0.00025 0.00013 0.00011 -0.00041 0.00009 -0.00027 0.00023 0.00004 0.00003 -0.00002 0.00020 -0.00034 -0.00018 -0.00016 0.00000 0.00007 0.00009 0.00002 -0.00000 0.00007 0.00004 -0.00009 -0.00012 0.00010 -0.00003 0.00008 0.00006 0.00002 -0.00001 -0.00005 0.00010 0.00013 0.00003 0.00006 -0.00025 -0.00030 0.00009 0.00004 -0.00014 -0.00017 0.00017 0.00014 -0.00006 -0.00004 -0.00002 0.00000 0.00002 -0.00000 0.00007 0.00005 0.00058 0.00118 0.00128 0.00119 0.00037 0.00048 0.00039 -0.00044 -0.00050 0.00029 0.00024 -0.00241 -0.00237 -0.00214 -0.00321 -0.00316 -0.00293 -0.00019 -0.00024 -0.00019 2.28822 2.84386 2.83999 2.85678 2.39461 2.86265 2.39562 3.03864 2.32705 2.61354 2.06231 2.54034 2.63082 2.05668 2.53322 2.64175 2.05998 2.62201 2.06011 2.06348 4.32249 2.72749 2.59872 2.72872 2.08170 2.07599 2.08799 2.06425 2.06748 2.07847 2.08102 2.09217 2.08952 2.08921 2.13098 2.13988 2.01072 2.06140 2.05332 2.06482 1.87713 1.88740 1.89128 1.89095 1.83980 2.15973 2.11992 2.00332 2.15781 2.11340 2.01083 2.07506 2.08729 2.12079 2.07962 2.08195 2.12158 2.07730 2.10198 2.10390 2.07819 2.10080 2.10078 2.01339 2.08723 2.01048 2.07191 1.91643 1.91719 1.95454 1.88912 1.89392 1.89126 2.17082 2.03606 2.02864 2.06050 1.91750 1.92072 1.94147 1.88531 1.90453 1.89324 2.15623 1.99502 2.13154 2.15066 1.99896 2.13316 -3.03889 0.13233 0.16190 -2.95006 3.03551 -0.13607 -0.16562 2.94599 0.35594 2.50386 -1.80033 -0.08960 3.08424 -0.35830 -2.49912 1.79620 0.09597 -3.07751 0.58529 -2.64473 2.83633 -0.39368 -1.42549 1.62768 2.36220 0.10430 -1.91730 -3.11060 0.02023 0.00752 3.13835 3.06199 0.00882 -0.10110 3.12891 3.11282 -0.03676 0.02517 -3.12441 -3.07740 -0.02537 0.11384 -3.11732 -0.00724 3.13075 -3.13785 0.00013 -0.00853 3.13668 3.14124 0.00326 2.08341 -2.66843 -0.59284 1.50954 0.97310 3.04868 -1.13213 0.46496 3.02228 3.08920 -0.63666 -2.99448 -0.92074 1.17797 0.64240 2.71613 -1.46834 -1.21792 2.94703 0.89948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.006054 0.000912 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.187988e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 335 A 318 A 318 537 335 62 61 1153.3725005411 33 33 33 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 -0.0241610574 0.000000 2.439512 0.000000 2.445452 2.598444 0.000000 1.210870 3.526335 3.527144 0.000000 2.806419 1.511755 1.514906 4.009847 0.000000 4.992370 2.831384 3.764083 6.168808 2.548101 0.000000 4.942810 3.723183 2.822571 6.112209 2.561557 2.329368 0.000000 6.299060 4.191291 4.900537 7.471247 3.844401 1.383027 2.743896 0.000000 4.742638 2.351042 4.030639 5.857082 2.618660 1.091330 3.280001 2.186498 0.000000 6.260940 4.859786 4.202796 7.425034 3.859622 2.739288 1.392164 2.400274 3.827546 0.000000 4.657008 3.985890 2.313757 5.757905 2.651220 3.281350 1.088336 3.829402 4.110626 2.191054 0.000000 6.852404 5.051946 5.079217 8.032690 4.366779 2.394862 2.396954 1.397946 3.412126 1.387518 3.408528 0.000000 7.036066 4.784638 5.861271 8.175709 4.689270 2.142439 3.833331 1.090093 2.528006 3.400707 4.917734 2.176138 0.000000 6.971329 5.810892 4.782721 8.096306 4.708525 3.828714 2.147404 3.402664 4.915717 1.090166 2.528744 2.167261 4.325794 0.000000 7.921579 6.107789 6.137551 9.093103 5.458564 3.390190 3.393690 2.166363 4.333236 2.158135 4.330580 1.091944 2.520892 2.513064 0.000000 4.195411 2.517298 2.532757 5.401205 1.607852 1.344311 1.340510 2.379236 2.056168 2.379598 2.055385 2.761239 3.356683 3.355100 3.853168 0.000000 3.465961 2.227244 2.232940 4.579481 1.231473 3.014247 3.119481 4.246625 2.994040 4.335578 3.191418 4.795990 5.024977 5.156154 5.855231 2.270361 0.000000 5.824190 5.477134 3.653984 6.769553 4.009338 5.247899 3.712470 5.881905 5.826436 4.534468 3.125147 5.573336 6.853915 4.651834 6.379592 4.176559 3.498317 0.000000 5.350830 5.145806 3.632383 6.200685 3.858868 5.498058 4.444624 6.365290 5.821578 5.468436 3.941941 6.354785 7.262982 5.793754 7.254181 4.493631 3.051055 1.443365 0.000000 5.853663 6.003857 4.338316 6.547569 4.777398 6.573284 5.423559 7.454851 6.872152 6.447602 4.800167 7.401217 8.362180 6.680057 8.284109 5.526129 4.008367 2.091369 1.101571 0.000000 5.896287 5.328069 4.300296 6.784051 4.153156 5.471320 4.781016 6.282434 5.713707 5.690521 4.505646 6.383978 7.073895 6.099938 7.242802 4.684479 3.119192 2.089647 1.098570 1.782635 0.000000 4.267604 4.213035 2.766361 5.114223 3.026554 5.022835 4.155666 6.064912 5.225186 5.360669 3.657791 6.212757 6.961487 5.822834 7.200840 3.976400 2.287109 2.120975 1.104916 1.790893 1.786779 0.000000 6.234296 5.360201 3.945581 7.310283 3.907400 4.442037 3.006171 4.836865 5.147567 3.534592 2.774410 4.441238 5.768505 3.687600 5.169158 3.575132 3.448507 1.375185 2.435949 3.307419 2.583642 2.959363 0.000000 6.561671 5.391713 4.461120 7.659928 4.073981 4.333552 3.463171 4.697902 4.921086 3.901396 3.511023 4.503573 5.497304 4.224151 5.200664 3.733807 3.377613 2.105316 2.642568 3.573759 2.316212 3.188397 1.092352 0.000000 6.941179 6.067764 4.543713 8.024692 4.611053 4.804695 3.087944 4.935696 5.661182 3.239240 2.861438 4.237352 5.875654 3.083804 4.798398 3.984929 4.355540 2.101940 3.405348 4.146195 3.621699 3.945227 1.094067 1.874706 0.000000 5.742810 5.861827 3.553391 6.581919 4.396130 5.834790 3.909762 6.464453 6.484802 4.750589 3.005187 5.996057 7.513998 4.667077 6.786054 4.598240 4.232036 1.443962 2.437821 2.677178 3.372428 2.780423 2.425531 3.402003 2.661238 0.000000 6.535223 6.515178 4.229294 7.408066 5.027172 6.086894 3.953667 6.501526 6.873554 4.503889 3.083436 5.807928 7.555964 4.176505 6.465239 4.904788 4.977795 2.091471 3.370968 3.639602 4.168071 3.797277 2.583165 3.647670 2.339747 1.099900 0.000000 6.165037 6.591702 4.232427 6.857338 5.188723 6.841142 4.983511 7.531826 7.421116 5.850808 4.051651 7.095093 8.573783 5.737433 7.882255 5.592011 4.937868 2.094676 2.658748 2.422839 3.645510 3.084658 3.310716 4.176826 3.582365 1.101211 1.780964 0.000000 4.796020 5.119622 2.638508 5.622118 3.723271 5.385114 3.471343 6.134993 5.988236 4.499877 2.452656 5.760590 7.204487 4.531027 6.632548 4.067924 3.813749 2.114096 2.791770 3.145785 3.789671 2.682803 2.921566 3.873468 3.223198 1.107135 1.798224 1.791821 0.000000 1.504903 2.860965 1.267741 2.380639 2.384240 4.732394 4.014140 5.937094 4.806861 5.367352 3.475436 6.206275 6.836079 5.923264 7.262844 3.625481 3.068966 4.609053 4.366155 4.859828 5.094514 3.378639 5.107583 5.620595 5.725945 4.333740 5.085780 4.782534 3.334938 0.000000 2.203908 3.955985 2.078697 2.606929 3.425383 5.720983 4.695689 6.854822 5.873618 6.001061 3.964095 6.975641 7.796227 6.399840 7.996164 4.542094 4.028617 4.886457 4.706115 4.991805 5.581485 3.811864 5.577956 6.224593 6.113052 4.310783 5.039383 4.569330 3.272921 1.105753 0.000000 1.502871 1.267198 2.868135 2.384504 2.386767 4.048855 4.677985 5.380504 3.555776 5.884647 4.731265 6.184373 5.960779 6.762293 7.237805 3.616679 3.069972 6.127724 5.664986 6.364256 5.972843 4.617882 6.243630 6.370766 6.972509 6.328719 7.063481 6.918574 5.473478 2.539670 3.509350 0.000000 2.204660 2.079010 3.962883 2.617952 3.426841 4.728829 5.651381 6.007685 4.057753 6.780142 5.780600 6.937298 6.437708 7.694649 7.951950 4.526529 4.029467 7.205889 6.676298 7.347847 6.919964 5.620685 7.299176 7.362089 8.035556 7.427936 8.168049 7.992906 6.566277 3.510959 4.370133 1.105585 0.000000 C11H16BN4O(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 0 214.95489999999995 AuxInfo=1/0/N:12,8,10,6,7,30,32,1,5,3,2,16,4;23,19,26,18/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1;1.3/rA:33nC3N2N2O1B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3H/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s5;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s1s3;s30;s1s2;s32;/rC:3.4355,-.2717,-.2843;1.7203,-1.5856,.8484;1.1312,.4737,-.6227;4.6127,-.0754,-.4888;.7435,-.4931,.4772;-1.0057,-2.3339,.6886;-1.4673,-.6123,-.8111;-2.2278,-2.9324,.4412;-.2593,-2.74,1.3734;-2.7035,-1.1728,-1.1205;-1.0785,.2879,-1.2832;-3.0932,-2.3431,-.4851;-2.4912,-3.8535,.9612;-3.3455,-.6786,-1.85;-4.0599,-2.7998,-.7072;-.6409,-1.1998,.0659;.4906,.1561,1.4927;-1.4046,2.8916,.4141;-.3761,3.0803,1.409;-.0375,4.1285,1.4015;-.7769,2.8555,2.4069;.4976,2.428,1.2298;-2.3426,1.9009,.5869;-2.5583,1.6043,1.6159;-3.1623,1.8794,-.1374;-1.0373,3.2719,-.9296;-1.9219,3.2386,-1.5825;-.647,4.3016,-.937;-.2591,2.5989,-1.3385;2.363,.5852,-.9008;2.7338,1.311,-1.648;2.9379,-1.4301,.5338;3.7182,-2.16,.8179; 0.5048388 0.3738638 0.2442406 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= 334 334 334 334 334 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -747.049858375808 -747.049858376 1 0.7543 7.392948960474e+02 -4.041439806625e+03 1.401746712719e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572631104 LenY= 1572518438 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. 0.7543 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9940 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= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 2.04D+02 5.78D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.79D+01 1.20D+00. 99 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.65D+00 1.66D-01. 99 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 2.93D-02 1.72D-02. 99 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.82D-04 1.96D-03. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.04D-06 1.24D-04. 99 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 2.74D-08 1.52D-05. 59 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.28D-10 1.41D-06. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.11D-12 1.35D-07. 3 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.21D-14 1.59D-08. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.05D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 766 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.551 17.690 190.457 2.479 -13.609 119.892 218.675 19.235 176.899 0.658 -21.406 144.243 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 C N N O B C C C H C H C H H H N H N C H H H C H H C H H H C H C H 13 14 14 17 11 13 13 13 1 13 1 13 1 1 1 14 1 14 13 1 1 1 13 1 1 13 1 1 1 13 1 13 1 -0.00006 -0.00032 0.00394 0.00006 0.00047 -0.00335 0.00813 0.00436 0.00011 0.00402 0.00119 -0.00122 -0.00042 -0.00027 -0.00003 0.01088 0.00000 0.09150 -0.00977 0.00192 0.00097 0.00608 0.17481 -0.00634 -0.00412 -0.00430 0.00144 0.00091 0.00596 -0.00007 -0.00001 0.00026 -0.00002 -0.06626 -0.10437 1.27237 -0.03401 0.67026 -3.76190 9.14109 4.90481 0.50191 4.51685 5.31748 -1.37229 -1.86311 -1.20545 -0.11502 3.51662 0.02083 29.56461 -10.98581 8.59493 4.32302 27.17096 196.52488 -28.31832 -18.41386 -4.82948 6.44999 4.06645 26.63309 -0.07901 -0.04186 0.28834 -0.08205 -0.02364 -0.03724 0.45401 -0.01213 0.23917 -1.34234 3.26177 1.75016 0.17910 1.61172 1.89741 -0.48967 -0.66480 -0.43013 -0.04104 1.25482 0.00743 10.54939 -3.92001 3.06689 1.54256 9.69527 70.12497 -10.10468 -6.57052 -1.72328 2.30152 1.45101 9.50335 -0.02819 -0.01494 0.10289 -0.02928 -0.02210 -0.03481 0.42442 -0.01134 0.22357 -1.25484 3.04914 1.63607 0.16742 1.50666 1.77372 -0.45775 -0.62147 -0.40209 -0.03837 1.17302 0.00695 9.86169 -3.66447 2.86696 1.44200 9.06326 65.55365 -9.44598 -6.14220 -1.61094 2.15148 1.35642 8.88384 -0.02636 -0.01396 0.09618 -0.02737 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 0.001116 0.001685 0.003787 0.000494 0.002241 0.000801 0.000438 -0.008247 -0.000477 -0.009149 -0.004992 -0.002434 -0.002016 -0.002093 -0.000242 -0.015265 0.002697 -0.091970 0.004136 0.002854 -0.002087 0.008451 -0.100695 -0.034750 0.016310 -0.010076 -0.007061 -0.002907 0.000498 0.001889 0.001400 0.000057 0.000458 -0.000542 0.001436 -0.000830 -0.001109 0.000014 0.003828 -0.001121 0.000761 0.001697 0.003964 0.003168 0.004118 0.002846 0.000672 0.001382 -0.002491 -0.000000 0.405298 -0.005812 -0.000165 -0.004846 -0.005053 0.375375 -0.010235 -0.020086 -0.004662 -0.002807 0.002069 -0.004935 -0.000660 -0.000869 -0.000215 -0.000016 -0.000574 -0.003121 -0.002957 0.000615 -0.002255 -0.004629 0.000684 0.007486 -0.001220 0.005186 0.001824 -0.001684 -0.000830 0.001421 -0.001140 0.017756 -0.002697 -0.313329 0.001676 -0.002689 0.006933 -0.003398 -0.274680 0.044986 0.003776 0.014739 0.009868 0.000837 0.004436 -0.001229 -0.000531 0.000158 -0.000442 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 -0.000610 -0.001760 -0.003268 -0.000208 -0.003110 0.002955 0.005074 -0.009439 -0.000656 -0.004771 -0.004651 -0.000009 0.000780 0.000878 0.001416 -0.030855 -0.003730 -0.454168 0.007223 0.006617 0.002118 0.001416 -0.462077 -0.015049 -0.015756 0.007012 0.000080 0.004420 0.002072 -0.000624 -0.000345 -0.000612 -0.000654 -0.000182 0.000330 -0.002053 0.000118 -0.000149 0.003461 0.000631 -0.013531 0.000270 -0.007238 -0.005880 0.000085 -0.001180 0.002538 0.000266 -0.038177 0.003020 -0.118988 0.013597 0.005262 0.008208 0.005629 -0.168820 -0.023840 0.043515 -0.007644 0.000640 -0.004835 -0.008098 -0.000853 -0.001087 0.000569 0.000144 -0.000012 -0.000985 0.001462 0.000147 0.000711 -0.006000 -0.009209 0.016862 -0.000831 0.016548 0.008882 0.002317 -0.001011 0.002748 0.000591 0.044086 -0.001129 0.201301 0.002339 0.004744 0.003327 0.000093 0.277107 -0.017481 0.016099 -0.010807 -0.006857 -0.007426 -0.002036 0.000316 0.000136 0.001078 -0.000047 0.3188 0.8791 0.3544 -0.0311 -0.364 0.9309 0.9473 -0.3078 -0.0887 -8.0E-4 -6.0E-4 0.0013 -0.103 -0.076 0.179 -0.037 -0.027 0.064 -0.034 -0.025 0.06 1 C 13 0.0077 0.2054 0.9787 0.7026 0.6953 -0.1515 0.7116 -0.6887 0.1389 -0.0033 -1.0E-4 0.0035 -0.128 -0.005 0.133 -0.046 -0.002 0.048 -0.043 -0.002 0.044 2 N 14 0.0986 -0.3565 0.9291 0.5152 0.8171 0.2588 0.8514 -0.4531 -0.2642 -0.0037 -0.0024 0.0062 -0.144 -0.094 0.238 -0.051 -0.033 0.085 -0.048 -0.031 0.079 3 N 14 0.1312 0.9872 -0.0908 0.8485 -0.1592 -0.5047 0.5127 0.0108 0.8585 -0.0012 5.0E-4 7.0E-4 0.083 -0.033 -0.05 0.03 -0.012 -0.018 0.028 -0.011 -0.017 4 O 17 -0.3364 -0.5738 0.7467 0.4775 0.5795 0.6604 0.8117 -0.5787 -0.0791 -0.0027 -0.0017 0.0045 -0.468 -0.298 0.766 -0.167 -0.106 0.273 -0.156 -0.099 0.255 5 B 11 -0.3929 0.4449 0.8048 0.8976 -0.005 0.4409 0.2001 0.8956 -0.3974 -0.0096 0.0025 0.0072 -1.293 0.333 0.96 -0.461 0.119 0.342 -0.431 0.111 0.32 6 C 13 -0.3532 0.7267 0.5892 0.8792 0.0427 0.4745 0.3197 0.6856 -0.654 -0.0111 0.001 0.01 -1.483 0.137 1.346 -0.529 0.049 0.48 -0.495 0.046 0.449 7 C 13 0.8511 -0.0466 0.5229 0.331 0.8207 -0.4657 -0.4074 0.5694 0.714 -0.016 -0.0126 0.0287 -2.153 -1.693 3.845 -0.768 -0.604 1.372 -0.718 -0.565 1.283 8 C 13 -0.1116 0.232 0.9663 0.9584 0.282 0.0429 -0.2626 0.9309 -0.2538 -0.0015 -7.0E-4 0.0021 -0.774 -0.351 1.125 -0.276 -0.125 0.401 -0.258 -0.117 0.375 9 H 1 0.6163 -0.4502 0.6461 0.7454 0.5982 -0.2942 -0.254 0.6629 0.7043 -0.0133 -0.0101 0.0234 -1.778 -1.358 3.136 -0.635 -0.485 1.119 -0.593 -0.453 1.046 10 C 13 0.8255 -0.0951 0.5564 0.4347 0.7359 -0.5191 -0.3601 0.6703 0.6489 -0.0084 -0.0058 0.0143 -4.492 -3.118 7.61 -1.603 -1.113 2.715 -1.498 -1.04 2.538 11 H 1 -0.5695 -0.2704 0.7762 0.822 -0.1904 0.5367 0.0026 0.9437 0.3307 -0.0026 -0.0024 0.0049 -0.343 -0.319 0.662 -0.122 -0.114 0.236 -0.114 -0.106 0.221 12 C 13 0.8576 -0.0267 0.5137 -0.4739 0.3475 0.8092 0.2001 0.9373 -0.2853 -0.0027 -6.0E-4 0.0033 -1.466 -0.306 1.771 -0.523 -0.109 0.632 -0.489 -0.102 0.591 13 H 1 0.8347 0.1692 -0.524 -0.4264 0.8008 -0.4207 0.3485 0.5746 0.7406 -0.0035 -0.0012 0.0047 -1.872 -0.661 2.533 -0.668 -0.236 0.904 -0.624 -0.22 0.845 14 H 1 0.1594 -0.294 0.9424 0.8572 -0.4323 -0.2799 0.4897 0.8524 0.1831 -0.0013 -0.001 0.0023 -0.682 -0.557 1.239 -0.244 -0.199 0.442 -0.228 -0.186 0.413 15 H 1 0.8823 0.3598 0.3035 -0.0812 0.7514 -0.6548 -0.4636 0.5531 0.6922 -0.041 -0.0376 0.0785 -1.58 -1.449 3.029 -0.564 -0.517 1.081 -0.527 -0.483 1.011 16 N 14 -0.4866 -0.2063 0.849 0.3728 0.8298 0.4153 0.7901 -0.5186 0.3268 -0.0042 -0.0022 0.0064 -2.216 -1.196 3.412 -0.791 -0.427 1.218 -0.739 -0.399 1.138 17 H 1 0.0663 -0.2153 0.9743 0.865 0.4991 0.0514 -0.4973 0.8394 0.2193 -0.3659 -0.3611 0.727 -14.112 -13.927 28.039 -5.036 -4.969 10.005 -4.707 -4.645 9.353 18 N 14 0.6626 -0.5136 -0.5451 0.1709 0.8123 -0.5576 0.7292 0.2763 0.626 -0.0126 -0.0059 0.0185 -1.697 -0.792 2.489 -0.606 -0.282 0.888 -0.566 -0.264 0.83 19 C 13 -0.0716 -0.5579 0.8268 0.7165 -0.6055 -0.3464 0.6939 0.5676 0.4431 -0.0063 -0.0053 0.0116 -3.386 -2.818 6.204 -1.208 -1.006 2.214 -1.129 -0.94 2.069 20 H 1 0.8669 -0.1 -0.4884 -0.0232 0.9705 -0.2401 0.498 0.2195 0.839 -0.007 -0.0057 0.0127 -3.711 -3.052 6.763 -1.324 -1.089 2.413 -1.238 -1.018 2.256 21 H 1 -0.3574 0.5081 0.7836 0.1202 0.8571 -0.5009 0.9262 0.0848 0.3674 -0.0059 -0.0049 0.0108 -3.151 -2.619 5.77 -1.124 -0.935 2.059 -1.051 -0.874 1.925 22 H 1 0.8505 0.5256 -0.0191 0.173 -0.2453 0.9539 -0.4967 0.8146 0.2995 -0.3824 -0.3765 0.759 -51.321 -50.528 101.848 -18.313 -18.03 36.342 -17.119 -16.854 33.973 23 C 13 0.8487 0.441 0.2918 -0.4808 0.8733 0.0785 -0.2203 -0.2069 0.9532 -0.0508 -0.0035 0.0543 -27.087 -1.879 28.966 -9.665 -0.67 10.336 -9.035 -0.627 9.662 24 H 1 -0.5325 -0.5942 0.6028 -0.3747 0.804 0.4617 0.759 -0.02 0.6508 -0.0505 -0.0035 0.054 -26.963 -1.867 28.83 -9.621 -0.666 10.287 -8.994 -0.623 9.617 25 H 1 0.8299 -0.5578 0.0107 0.4759 0.7177 0.5084 -0.2913 -0.4169 0.861 -0.0149 -0.0077 0.0226 -1.998 -1.029 3.027 -0.713 -0.367 1.08 -0.666 -0.343 1.01 26 C 13 0.9711 -0.2065 -0.1197 0.237 0.8929 0.3829 0.0278 -0.4002 0.916 -0.0072 -0.0057 0.0129 -3.819 -3.055 6.874 -1.363 -1.09 2.453 -1.274 -1.019 2.293 27 H 1 0.5857 0.3389 0.7363 0.7015 -0.6669 -0.2512 0.4059 0.6636 -0.6284 -0.0064 -0.0054 0.0118 -3.429 -2.869 6.298 -1.224 -1.024 2.247 -1.144 -0.957 2.101 28 H 1 0.7329 -0.4929 0.469 0.2985 0.8524 0.4294 -0.6114 -0.1747 0.7718 -0.0061 -0.0052 0.0113 -3.243 -2.793 6.036 -1.157 -0.997 2.154 -1.082 -0.932 2.013 29 H 1 0.2023 -0.2143 0.9556 0.2711 0.9499 0.1556 0.9411 -0.2275 -0.2503 -0.0015 -8.0E-4 0.0023 -0.199 -0.106 0.304 -0.071 -0.038 0.109 -0.066 -0.035 0.101 30 C 13 0.4231 0.165 0.8909 0.0497 0.9776 -0.2047 0.9047 -0.1309 -0.4054 -0.001 -9.0E-4 0.0019 -0.545 -0.488 1.034 -0.195 -0.174 0.369 -0.182 -0.163 0.345 31 H 1 0.46 0.6746 -0.5774 0.886 -0.392 0.2478 0.0592 0.6255 0.7779 -0.0016 5.0E-4 0.0011 -0.209 0.065 0.143 -0.074 0.023 0.051 -0.07 0.022 0.048 32 C 13 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT5917.700S Wed Jul 3 14:14:31 2024 -19.24481 -14.52250 -14.46464 -14.41966 -14.41508 -10.37502 -10.37331 -10.37171 -10.35576 -10.34251 -10.34236 -10.33136 -10.32723 -10.32139 -10.31832 -10.30381 -6.84412 -1.12949 -1.10170 -1.03661 -1.00228 -0.95799 -0.93999 -0.89630 -0.80643 -0.79645 -0.77082 -0.76860 -0.75292 -0.69512 -0.68543 -0.66739 -0.63836 -0.61522 -0.58552 -0.57936 -0.56956 -0.56555 -0.56169 -0.55457 -0.54655 -0.54214 -0.52641 -0.51085 -0.50248 -0.48923 -0.48047 -0.47563 -0.47024 -0.46083 -0.45680 -0.45669 -0.44510 -0.40543 -0.39807 -0.38966 -0.37337 -0.36957 -0.36359 -0.34423 -0.27360 -0.20939 -0.00509 -0.00226 0.02247 0.07461 0.11935 0.13803 0.16130 0.16970 0.17809 0.18258 0.18543 0.19061 0.19557 0.20047 0.20846 0.21281 0.22377 0.22446 0.22725 0.24112 0.25363 0.27034 0.27272 0.27362 0.30150 0.30987 0.31737 0.32628 0.33434 0.33859 0.34462 0.35330 0.36301 0.36704 0.39778 0.40703 0.41489 0.43452 0.44045 0.46400 0.47250 0.48869 0.49734 0.51323 0.52026 0.52184 0.53614 0.54401 0.54811 0.55849 0.56349 0.56997 0.57222 0.58747 0.59477 0.59609 0.60841 0.62685 0.63011 0.64781 0.65450 0.66972 0.67571 0.68565 0.69601 0.69695 0.70399 0.71106 0.71621 0.72542 0.73331 0.73738 0.74464 0.74708 0.75183 0.76025 0.76372 0.76808 0.77958 0.78269 0.78695 0.79277 0.80181 0.80860 0.81245 0.81574 0.82248 0.83075 0.84025 0.85853 0.88481 0.89714 0.90738 0.91178 0.92745 0.93894 0.96956 1.00685 1.02358 1.03834 1.05151 1.06809 1.07197 1.09786 1.10628 1.12269 1.12555 1.15480 1.16440 1.17657 1.18768 1.19298 1.20696 1.21485 1.22625 1.24718 1.25885 1.26966 1.28032 1.30205 1.31361 1.32338 1.32622 1.33926 1.34857 1.37351 1.38386 1.39497 1.40486 1.43724 1.44890 1.46011 1.48192 1.51296 1.55530 1.57882 1.58253 1.59577 1.60751 1.62464 1.62818 1.64335 1.66673 1.70208 1.70700 1.71842 1.72636 1.75035 1.76058 1.77120 1.78198 1.78416 1.80024 1.81106 1.81645 1.82177 1.82875 1.84022 1.85218 1.85905 1.86543 1.87141 1.88745 1.89908 1.90823 1.91220 1.92082 1.93175 1.93375 1.94239 1.95222 1.96507 1.98562 1.99444 2.00079 2.01481 2.02904 2.03686 2.04802 2.05890 2.08271 2.09079 2.09364 2.10541 2.12344 2.14501 2.19127 2.20377 2.20774 2.22771 2.24655 2.24959 2.27469 2.28017 2.32020 2.35309 2.36115 2.37055 2.38575 2.39152 2.40733 2.42691 2.45308 2.46852 2.48039 2.48742 2.49482 2.51097 2.53097 2.53764 2.55959 2.59543 2.60372 2.60553 2.62655 2.66952 2.70319 2.70902 2.71908 2.73478 2.75193 2.76136 2.76857 2.77153 2.78135 2.78597 2.78793 2.82909 2.83379 2.84698 2.89437 2.92705 2.95014 2.95511 2.95717 2.97068 2.98018 3.00314 3.02857 3.04341 3.07300 3.14040 3.15405 3.17755 3.18112 3.22637 3.24040 3.26834 3.27455 3.29191 3.35290 3.40110 3.49373 3.56410 3.73331 3.74655 -19.24481 -14.52187 -14.45911 -14.41962 -14.41509 -10.37510 -10.37344 -10.37171 -10.35577 -10.34227 -10.34204 -10.33136 -10.32721 -10.32156 -10.31858 -10.29547 -6.84411 -1.12948 -1.10079 -1.02368 -1.00225 -0.95797 -0.93925 -0.89598 -0.80490 -0.78334 -0.77051 -0.76809 -0.75262 -0.69508 -0.68498 -0.65406 -0.63821 -0.61484 -0.58490 -0.57890 -0.56477 -0.56139 -0.55560 -0.55097 -0.54368 -0.53592 -0.52598 -0.51049 -0.50236 -0.48878 -0.48006 -0.47405 -0.46691 -0.45782 -0.45615 -0.45173 -0.44388 -0.40313 -0.39776 -0.37761 -0.37117 -0.36701 -0.34438 -0.33218 -0.27340 -0.00722 -0.00225 0.01790 0.07011 0.07475 0.11991 0.13874 0.16198 0.17002 0.17977 0.18373 0.18733 0.19145 0.19684 0.20119 0.20911 0.21387 0.22571 0.22710 0.22939 0.24325 0.25458 0.27112 0.27471 0.27510 0.30219 0.31036 0.31752 0.32662 0.33482 0.33951 0.34548 0.35471 0.36384 0.36971 0.39976 0.40941 0.41523 0.43485 0.44078 0.46708 0.47313 0.48949 0.49849 0.51370 0.52183 0.52319 0.53749 0.54623 0.54845 0.55976 0.56495 0.57214 0.57528 0.59116 0.59556 0.60610 0.61077 0.62873 0.63265 0.64970 0.65494 0.67099 0.67739 0.68846 0.69741 0.69748 0.70541 0.71177 0.71744 0.72605 0.73382 0.74030 0.74596 0.74810 0.75615 0.76195 0.76477 0.76934 0.77968 0.78354 0.78890 0.79342 0.80258 0.81014 0.81821 0.81897 0.82412 0.83225 0.84097 0.86003 0.88605 0.89862 0.90771 0.91215 0.92828 0.94034 0.97759 1.01511 1.02524 1.03984 1.05252 1.06920 1.07497 1.09977 1.10710 1.12372 1.12626 1.15685 1.16605 1.17843 1.18865 1.19552 1.20890 1.21678 1.22726 1.24841 1.26044 1.27105 1.28310 1.30294 1.31485 1.32425 1.32748 1.34848 1.35112 1.37559 1.38565 1.39557 1.40565 1.43770 1.44907 1.46080 1.48218 1.51329 1.55908 1.57903 1.58385 1.59678 1.60773 1.62577 1.62909 1.64905 1.66799 1.70285 1.70910 1.72047 1.72846 1.75127 1.76190 1.77247 1.78527 1.78918 1.80124 1.81137 1.81714 1.82209 1.82918 1.84462 1.85327 1.86036 1.86644 1.87364 1.88984 1.90237 1.91251 1.91605 1.92234 1.93404 1.93483 1.94313 1.95294 1.96526 1.98627 1.99586 2.00197 2.01630 2.03320 2.03961 2.04865 2.06004 2.08312 2.09492 2.09968 2.10787 2.12418 2.14546 2.19203 2.20541 2.20810 2.24973 2.25100 2.25885 2.27682 2.28319 2.32053 2.35856 2.36583 2.38017 2.38977 2.39518 2.40889 2.42727 2.45320 2.46955 2.48127 2.48802 2.49764 2.51155 2.53671 2.53837 2.55979 2.59571 2.60382 2.60571 2.62699 2.67019 2.70430 2.71696 2.72572 2.73671 2.75412 2.76226 2.76868 2.77207 2.78308 2.78809 2.79556 2.82914 2.83402 2.84804 2.90234 2.92749 2.95196 2.95608 2.95844 2.97238 2.98131 3.00530 3.03653 3.05039 3.07332 3.14655 3.16115 3.17779 3.18139 3.22649 3.24042 3.26843 3.27459 3.29982 3.36052 3.40137 3.49376 3.56411 3.73350 3.74661 2-A. -2.64504031e+00 -5.18838446e-01 -3.79990084e-01 2.05550775e+02 1.76904020e+01 1.90457280e+02 2.47863269e+00 -1.36094989e+01 1.19892452e+02 -0.0008 -0.0006 -0.0005 5.4657 8.3183 9.8654 25.1773 38.3168 43.8840 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9139 38.2745 43.8504 50.6082 56.9504 91.0613 94.9223 123.9728 143.9531 150.7967 184.2619 224.7241 237.0706 290.8807 318.4054 329.2628 395.7438 412.2251 423.7382 429.0226 444.6453 451.1909 461.5950 519.2848 547.5599 573.8106 667.5780 691.1670 691.5400 718.2471 731.5946 767.0451 824.8072 871.8888 880.1906 898.7459 911.5917 919.1037 953.9013 997.7581 1003.6109 1033.2740 1044.0986 1052.7158 1072.9695 1077.7357 1091.8234 1095.1258 1098.4895 1114.6325 1131.9487 1143.6123 1148.2821 1168.4612 1171.5700 1227.1066 1294.8095 1345.3899 1356.0396 1359.7844 1364.3304 1366.2914 1414.4618 1432.9376 1455.2114 1456.3259 1467.3514 1482.8597 1495.6528 1506.2160 1527.8713 1558.9098 1665.0762 1715.3412 1747.7200 1772.6812 1857.0783 2440.3566 3008.3240 3028.7284 3064.7891 3070.3990 3104.9935 3113.7117 3140.3406 3147.4274 3161.2053 3221.2651 3241.0033 3245.4345 3252.1411 3267.4331 3280.8457 3.7824 4.0986 4.0713 5.6646 5.2019 2.3802 4.8100 3.2083 4.0037 4.3667 1.2138 1.0828 5.4682 2.7056 7.1166 4.8811 1.0592 4.7865 2.8850 2.1897 4.3564 4.9245 2.3129 3.9599 10.5768 4.4745 6.2064 1.3467 4.7726 1.9954 9.2493 1.6351 3.1630 3.0573 3.5257 1.2472 1.3109 3.5482 1.6500 1.5299 1.6946 1.3915 1.4981 2.7023 1.3372 2.1447 1.4489 1.7828 1.6466 1.2600 2.4502 1.7217 1.8090 1.3756 1.1397 1.1929 5.4807 2.6900 1.5033 1.2885 3.2821 1.6584 1.2931 1.1860 1.3639 1.0466 1.0464 1.0951 1.1057 2.4753 2.3338 2.1039 6.6023 5.8992 11.1755 10.7285 11.6930 1.0830 1.0404 1.0370 1.0905 1.0912 1.0980 1.1030 1.0527 1.1052 1.1041 1.0905 1.0923 1.0971 1.1004 1.1202 1.0959 0.0014 0.0035 0.0046 0.0085 0.0099 0.0116 0.0255 0.0291 0.0489 0.0585 0.0243 0.0322 0.1811 0.1349 0.4251 0.3118 0.0977 0.4792 0.3052 0.2375 0.5075 0.5907 0.2904 0.6291 1.8684 0.8680 1.6297 0.3790 1.3447 0.6065 2.9168 0.5668 1.2678 1.3693 1.6094 0.5935 0.6418 1.7660 0.8846 0.8974 1.0056 0.8753 0.9622 1.7644 0.9070 1.4677 1.0176 1.2598 1.1707 0.9224 1.8497 1.3267 1.4054 1.1066 0.9217 1.0584 5.4137 2.8687 1.6287 1.4037 3.5995 1.8240 1.5243 1.4347 1.7016 1.3079 1.3275 1.4187 1.4573 3.3086 3.2099 3.0125 10.7848 10.2269 20.1122 19.8633 23.7594 3.8001 5.5477 5.6048 6.0352 6.0611 6.2369 6.3005 6.1166 6.4505 6.5008 6.6671 6.7598 6.8085 6.8570 7.0464 6.9504 0.8999 1.3633 1.0072 0.6184 0.3183 2.2452 2.6440 6.9111 1.7975 4.0755 0.5568 0.1470 15.4611 25.7243 15.2321 0.6720 1.9662 1.5336 2.0647 0.2145 26.5958 18.8789 2.3990 8.7763 1.9986 18.6014 0.3174 15.2316 5.2523 49.4150 10.6995 20.2947 22.4604 1.1957 6.3847 2.8364 0.2228 12.3079 10.6500 17.0775 31.1863 13.4454 4.6367 24.4660 3.2921 71.6416 5.5323 79.0931 33.6941 2.9341 83.6340 61.4206 57.5761 53.6866 3.4747 28.1126 7.2627 8.2225 3.9107 1.7199 22.1380 16.0159 19.3067 0.1881 52.3456 2.9376 17.1325 4.9690 6.9114 94.3093 20.9094 91.1570 59.1609 30.6567 6.0651 88.3266 203.8455 88.9548 45.5366 52.9120 61.9044 57.8983 38.9125 22.9488 14.3664 16.2214 11.5040 3.1799 5.2762 0.6592 9.9062 11.0270 9.7811 -0.04 0.06 0.06 -0.04 0.03 0.02 -0.05 -0.03 -0.05 -0.03 0.09 0.11 -0.05 -0.00 -0.03 0.00 -0.07 -0.08 -0.06 -0.01 0.00 0.01 -0.08 -0.08 0.02 -0.08 -0.11 -0.06 -0.02 0.01 -0.09 0.01 0.03 -0.03 -0.05 -0.03 0.03 -0.10 -0.11 -0.09 0.00 0.04 -0.02 -0.06 -0.03 -0.03 -0.03 -0.04 -0.09 0.03 -0.06 0.11 0.00 0.02 0.23 0.08 -0.12 0.20 0.09 -0.21 0.36 0.12 -0.06 0.22 0.09 -0.19 0.15 -0.01 0.19 0.29 0.03 0.23 0.05 -0.05 0.30 -0.07 -0.06 -0.05 -0.15 -0.11 0.07 -0.09 -0.05 -0.15 -0.10 -0.06 -0.11 -0.04 0.00 -0.01 -0.03 -0.01 -0.02 -0.03 0.06 0.06 -0.02 0.08 0.11 -0.04 0.07 0.01 0.00 -0.03 -0.04 -0.07 -0.04 -0.02 -0.04 0.13 0.05 -0.03 -0.05 -0.02 0.02 -0.10 -0.03 -0.06 -0.07 0.04 0.02 -0.12 -0.00 0.05 -0.11 -0.07 -0.07 -0.07 0.08 -0.10 -0.04 0.05 -0.02 -0.10 0.06 0.06 -0.14 -0.02 -0.11 -0.06 0.12 -0.03 -0.11 0.08 -0.03 -0.08 -0.00 -0.03 -0.06 -0.02 0.09 0.10 -0.03 0.01 -0.02 0.08 0.10 -0.05 0.13 -0.11 -0.00 0.03 -0.03 -0.09 0.15 0.01 0.15 -0.15 -0.13 0.15 -0.18 0.09 0.22 -0.25 0.24 0.12 0.02 0.29 0.26 -0.05 0.36 0.08 0.10 0.19 0.05 0.04 -0.07 0.02 -0.01 -0.09 0.03 -0.00 -0.00 0.03 -0.03 0.02 0.05 -0.03 0.01 -0.06 -0.01 0.02 -0.05 0.02 0.02 0.01 0.11 0.01 -0.10 -0.07 0.03 -0.03 0.07 0.07 -0.10 -0.09 -0.01 0.06 0.12 0.09 -0.12 -0.14 0.10 -0.16 -0.15 -0.00 0.06 0.09 -0.05 0.13 0.22 0.05 -0.03 -0.05 0.13 -0.19 -0.25 -0.03 0.13 0.17 0.06 -0.04 -0.09 0.02 -0.02 0.04 0.04 -0.07 0.10 -0.08 0.13 -0.03 -0.05 0.13 -0.07 0.09 0.08 -0.21 -0.07 0.32 -0.03 -0.13 -0.01 0.01 -0.12 0.18 0.06 -0.13 0.29 0.09 -0.12 0.15 0.06 -0.07 -0.01 -0.07 -0.07 -0.05 -0.07 -0.05 -0.02 -0.17 -0.09 -0.06 -0.01 0.01 -0.00 0.07 0.00 0.02 0.09 0.02 -0.07 -0.02 0.01 -0.09 -0.07 -0.05 -0.06 -0.05 -0.06 0.18 0.21 -0.03 -0.01 -0.09 -0.05 -0.19 -0.17 -0.06 0.12 0.02 0.03 0.01 -0.00 -0.01 -0.03 -0.04 0.08 -0.07 -0.06 0.03 0.07 0.04 0.04 -0.11 -0.09 -0.04 -0.01 -0.03 0.09 -0.13 -0.10 0.12 -0.08 -0.06 0.04 -0.16 -0.12 0.13 -0.20 -0.15 -0.01 0.03 0.00 -0.14 0.23 -0.08 0.02 0.06 0.07 -0.03 0.09 0.12 -0.11 0.12 0.17 -0.04 0.02 0.09 0.03 0.17 0.12 0.05 0.02 0.03 0.02 0.00 0.02 0.08 0.00 -0.00 0.06 0.08 0.09 0.08 0.09 0.07 0.06 0.08 0.12 0.07 0.08 0.10 -0.03 -0.09 -0.12 -0.01 -0.19 -0.21 -0.06 0.10 0.18 -0.07 0.14 0.31 -0.08 0.02 -0.03 -0.01 -0.03 0.00 -0.08 0.13 0.25 -0.09 -0.02 -0.16 -0.04 -0.00 0.15 -0.05 0.02 0.09 0.05 -0.04 -0.00 -0.02 -0.02 0.01 -0.11 0.04 0.17 0.09 -0.08 -0.10 0.07 -0.05 0.00 0.06 -0.07 -0.10 -0.05 -0.00 0.01 0.15 -0.12 -0.18 0.09 -0.10 -0.17 -0.02 0.00 0.09 -0.03 -0.12 0.23 0.08 -0.01 -0.05 0.13 -0.04 -0.08 0.07 -0.02 -0.01 0.19 -0.15 -0.08 0.15 0.02 -0.19 0.11 -0.04 -0.06 0.17 -0.11 -0.07 0.08 -0.02 -0.02 0.00 0.09 -0.04 -0.03 0.11 0.01 -0.02 0.10 0.01 -0.01 0.13 -0.12 -0.10 0.14 0.17 -0.14 0.23 0.24 -0.03 -0.03 -0.08 -0.02 -0.06 -0.20 0.01 -0.02 0.02 0.00 0.02 0.05 0.02 -0.01 -0.02 0.02 -0.04 0.01 0.00 0.01 -0.00 0.04 -0.03 -0.04 -0.02 0.03 0.04 0.03 -0.02 -0.02 0.06 -0.05 -0.08 -0.03 0.04 0.07 -0.02 0.04 0.05 -0.01 0.02 0.04 0.05 -0.05 -0.05 -0.06 0.07 0.11 -0.02 0.03 0.05 0.01 -0.00 -0.01 -0.01 0.03 -0.02 -0.02 -0.01 -0.02 0.06 -0.16 -0.08 -0.05 -0.12 0.17 0.20 -0.48 -0.10 0.11 -0.01 -0.36 -0.03 -0.01 -0.09 0.03 -0.15 -0.11 -0.08 0.10 -0.04 -0.12 0.19 0.01 -0.17 0.31 0.07 -0.09 0.18 0.14 -0.16 0.23 -0.15 0.02 -0.03 -0.01 0.03 -0.04 -0.02 0.01 0.01 0.06 0.01 0.03 0.10 0.02 -0.05 0.01 0.00 -0.10 -0.09 0.02 -0.06 -0.05 0.03 0.01 0.11 0.03 -0.06 -0.04 -0.03 0.02 0.08 0.05 -0.11 -0.09 -0.03 0.01 0.09 -0.06 0.07 0.15 0.06 -0.14 -0.10 0.06 -0.13 -0.12 0.03 -0.08 -0.01 -0.06 0.06 0.17 0.10 -0.20 -0.18 0.04 -0.10 -0.01 0.00 -0.04 -0.01 0.07 -0.06 -0.03 -0.08 0.20 0.06 -0.01 0.17 -0.00 0.03 0.15 -0.05 0.04 0.21 0.03 -0.05 0.13 -0.05 0.05 0.06 0.05 0.13 -0.01 0.04 0.02 0.00 0.08 -0.16 0.25 0.05 -0.20 0.24 0.10 -0.19 0.25 0.06 -0.17 0.27 -0.01 0.03 -0.06 -0.02 0.04 -0.06 -0.02 0.01 -0.10 -0.08 -0.00 -0.13 -0.12 -0.01 -0.00 -0.02 -0.01 0.00 -0.02 -0.00 -0.02 -0.04 -0.00 0.05 0.06 0.01 0.04 0.01 -0.03 0.09 0.09 -0.00 0.03 0.02 0.02 0.02 0.01 -0.06 0.13 0.15 0.06 -0.05 -0.07 -0.03 0.05 0.04 0.08 -0.07 -0.09 0.03 0.02 0.02 0.09 -0.10 -0.13 0.13 -0.14 -0.18 -0.03 0.08 0.07 0.09 0.06 0.01 0.01 -0.01 0.02 0.09 -0.17 -0.03 0.20 -0.21 0.01 0.14 -0.20 -0.02 0.01 -0.25 -0.13 -0.17 0.17 0.08 -0.22 0.27 0.10 -0.19 0.30 0.10 0.01 -0.07 0.01 -0.03 0.07 0.05 0.18 -0.14 -0.02 -0.12 -0.20 -0.03 -0.01 -0.05 -0.07 -0.02 -0.09 -0.12 -0.02 -0.02 -0.04 -0.03 -0.03 -0.06 -0.01 -0.06 0.00 -0.11 0.00 -0.10 0.03 0.10 -0.02 0.01 -0.06 0.15 -0.02 0.11 -0.03 0.07 0.09 0.01 -0.11 0.09 0.07 0.14 -0.05 -0.00 0.13 0.14 -0.02 -0.06 -0.04 0.07 -0.18 0.10 0.04 0.08 -0.11 0.02 0.25 -0.10 -0.04 -0.12 -0.09 0.08 0.13 -0.22 -0.01 -0.05 0.13 0.03 0.06 0.12 -0.01 0.03 -0.06 -0.03 -0.03 0.06 0.01 -0.28 0.14 0.15 0.01 -0.16 -0.02 0.13 0.29 -0.06 0.06 -0.08 -0.04 0.07 -0.11 -0.05 0.06 -0.10 -0.05 0.03 -0.01 -0.01 0.06 -0.09 -0.04 -0.08 0.04 0.01 0.12 0.08 0.01 0.04 0.02 0.00 0.11 0.02 0.03 -0.11 -0.11 -0.14 -0.18 -0.23 -0.23 -0.03 -0.01 -0.06 0.05 -0.04 0.04 -0.06 -0.13 -0.03 -0.04 0.15 0.04 0.03 -0.03 0.10 -0.06 -0.02 0.07 0.05 0.09 0.16 -0.03 -0.01 -0.09 -0.11 -0.08 0.09 0.07 0.12 0.02 0.12 0.08 0.21 0.04 0.05 -0.13 -0.07 -0.06 -0.20 0.14 0.17 0.00 0.08 0.05 -0.26 -0.01 0.02 0.17 0.15 0.03 0.08 0.00 -0.02 -0.02 -0.05 0.07 0.01 -0.19 0.12 0.07 -0.03 -0.04 -0.01 0.05 0.20 -0.01 0.08 -0.10 -0.06 0.10 -0.16 -0.07 0.09 -0.15 -0.07 0.00 0.04 -0.01 0.03 -0.05 -0.04 -0.11 0.08 0.02 0.08 0.12 0.01 -0.09 -0.16 -0.16 -0.16 -0.26 -0.30 0.03 -0.03 -0.04 0.06 -0.01 -0.08 0.01 0.01 0.00 0.02 -0.01 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.02 0.00 -0.01 -0.02 -0.01 0.01 -0.03 -0.02 -0.02 0.00 0.01 -0.02 -0.03 -0.00 0.01 -0.01 -0.01 0.02 -0.02 -0.01 -0.02 0.01 0.00 -0.04 0.01 0.02 0.01 -0.00 -0.02 -0.03 0.03 0.01 0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.07 -0.00 -0.41 0.20 0.35 0.16 -0.45 -0.06 0.23 0.47 -0.30 -0.04 0.05 0.03 -0.09 0.12 0.04 -0.03 0.06 0.01 0.03 -0.05 -0.00 0.04 -0.02 -0.01 0.08 -0.06 -0.02 0.01 -0.09 0.03 0.00 0.01 0.02 -0.00 0.02 0.02 0.01 0.00 -0.00 0.02 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.01 0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.01 0.00 0.01 0.00 -0.00 0.01 0.01 0.01 0.01 -0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 0.00 -0.02 0.02 0.02 -0.02 0.02 0.01 -0.04 0.03 0.01 -0.01 0.02 0.05 0.04 -0.03 -0.01 0.04 -0.06 -0.02 0.06 -0.07 -0.04 -0.02 -0.03 -0.01 -0.15 0.52 0.12 0.51 -0.23 0.06 -0.41 -0.36 -0.21 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.14 -0.09 -0.07 -0.08 0.03 0.10 -0.08 0.06 0.08 -0.13 0.05 0.12 -0.04 0.06 0.10 0.18 -0.05 -0.11 0.17 -0.05 -0.13 0.11 0.05 0.03 0.22 -0.05 -0.16 0.12 0.03 -0.02 0.18 -0.06 -0.13 0.05 0.13 0.14 0.08 0.09 0.08 0.09 0.04 0.02 -0.05 0.26 0.32 0.14 -0.04 -0.11 -0.17 0.02 0.09 -0.01 0.01 0.01 0.02 -0.03 -0.01 0.04 -0.04 0.00 0.03 -0.04 -0.00 -0.01 -0.05 -0.04 -0.03 0.03 0.02 -0.06 0.07 0.03 -0.03 0.04 0.01 0.01 -0.02 0.01 0.05 -0.15 -0.03 -0.09 0.02 -0.03 0.10 0.04 0.08 -0.12 -0.09 -0.10 -0.13 -0.18 -0.18 -0.12 -0.11 -0.10 -0.14 -0.17 -0.20 -0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.03 -0.02 -0.02 -0.02 0.00 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.01 -0.19 0.24 0.07 0.02 -0.08 -0.06 0.15 -0.12 0.09 0.19 -0.25 -0.03 -0.11 -0.16 -0.39 0.10 -0.06 -0.03 0.15 -0.22 -0.07 0.14 -0.27 -0.07 0.07 -0.09 0.03 0.19 -0.22 -0.13 0.12 -0.11 -0.15 0.11 -0.24 0.37 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 0.14 -0.06 -0.17 0.09 0.24 0.17 0.13 0.15 0.14 0.17 0.05 0.09 0.02 0.18 0.16 -0.13 -0.10 -0.04 -0.07 -0.12 -0.00 -0.16 -0.07 -0.05 -0.18 -0.16 -0.02 -0.10 -0.08 -0.02 -0.10 -0.11 -0.01 -0.19 -0.05 -0.01 -0.16 -0.07 -0.05 -0.05 -0.04 -0.03 -0.23 0.01 0.02 -0.05 -0.06 0.03 -0.18 0.16 0.11 -0.01 0.01 0.01 0.01 -0.02 -0.01 0.06 -0.03 -0.04 0.01 0.03 0.00 -0.03 -0.06 -0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.02 -0.01 -0.00 -0.00 -0.02 0.03 0.10 -0.04 -0.11 0.04 -0.10 -0.21 0.03 -0.05 -0.20 -0.06 -0.21 -0.35 0.04 -0.06 -0.00 0.08 -0.12 -0.02 0.02 0.03 0.23 -0.00 0.13 -0.06 0.03 -0.06 0.10 0.02 0.15 -0.09 -0.14 0.06 -0.12 0.06 0.04 0.01 0.07 0.21 -0.10 -0.13 -0.05 -0.03 -0.23 0.08 -0.17 -0.02 -0.06 0.03 0.17 0.05 0.07 -0.21 -0.13 -0.02 0.00 -0.14 0.09 -0.05 0.14 -0.12 0.04 -0.27 0.24 0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.04 0.03 0.01 -0.01 0.01 -0.00 0.02 0.05 0.01 0.00 -0.00 -0.00 0.05 -0.04 -0.00 -0.03 0.04 0.04 -0.00 0.00 -0.00 -0.01 0.03 0.01 0.01 -0.00 0.01 -0.02 -0.00 -0.02 -0.03 -0.21 -0.05 -0.09 -0.34 -0.21 0.12 -0.02 0.13 0.14 0.05 0.25 0.00 0.00 0.00 -0.00 -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 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.01 0.02 -0.01 -0.01 0.04 -0.02 -0.01 0.04 -0.02 -0.00 -0.00 -0.03 -0.04 0.03 -0.03 0.02 -0.52 0.52 0.07 0.38 -0.40 -0.36 -0.02 0.01 0.01 -0.03 0.02 0.02 -0.04 0.02 0.03 -0.01 0.05 -0.02 -0.00 -0.01 -0.01 -0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.07 0.01 0.08 0.08 0.26 -0.02 -0.20 -0.12 -0.04 0.14 -0.09 0.00 -0.02 -0.01 -0.01 0.11 0.02 -0.03 0.02 -0.08 0.05 0.02 -0.03 -0.04 0.20 0.11 -0.08 0.04 0.04 -0.04 -0.01 -0.14 0.02 -0.03 -0.02 0.10 0.01 -0.02 -0.15 0.06 0.11 0.05 -0.09 -0.03 0.00 0.03 -0.08 -0.11 0.19 -0.17 -0.00 -0.01 0.01 0.01 0.00 -0.01 0.02 -0.00 -0.04 0.03 0.02 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.15 0.13 0.01 0.09 -0.09 -0.11 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.00 0.02 -0.00 0.02 0.03 0.21 0.10 0.19 0.41 0.03 -0.20 -0.11 -0.04 -0.34 -0.26 -0.01 0.01 -0.02 -0.01 -0.01 -0.04 0.01 0.05 0.03 0.00 -0.03 0.02 -0.00 -0.00 -0.01 -0.09 0.10 0.16 0.10 -0.12 -0.14 0.07 -0.10 -0.13 -0.23 0.25 0.40 -0.07 0.10 0.14 0.19 -0.23 -0.29 0.01 -0.01 -0.01 0.12 -0.18 -0.24 -0.17 0.25 0.33 -0.00 0.01 -0.00 0.02 -0.03 -0.02 -0.02 -0.06 0.02 0.03 0.02 0.01 0.01 -0.01 0.04 0.00 -0.01 0.10 -0.04 -0.05 0.02 0.01 -0.00 0.06 0.01 0.02 -0.02 -0.04 0.05 -0.02 0.04 0.05 -0.04 -0.04 -0.02 -0.02 -0.08 -0.09 0.04 -0.08 -0.00 -0.10 -0.04 -0.01 -0.04 -0.01 -0.00 -0.04 -0.02 -0.02 -0.07 -0.01 0.03 0.01 0.02 0.07 0.05 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.02 0.02 0.02 -0.01 0.02 0.02 0.04 -0.04 -0.07 0.01 -0.02 -0.03 -0.03 0.04 0.05 -0.00 -0.00 0.00 -0.02 0.03 0.04 0.03 -0.05 -0.06 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.08 0.09 -0.01 -0.03 -0.08 0.16 -0.00 -0.08 0.46 -0.24 -0.27 0.03 -0.03 -0.08 0.22 0.11 0.08 -0.03 0.10 0.04 -0.05 0.13 0.03 -0.06 -0.12 -0.05 -0.12 -0.25 -0.29 0.07 -0.26 -0.00 -0.40 -0.14 -0.05 -0.17 0.00 0.00 0.01 0.01 0.00 0.02 0.00 -0.01 -0.01 -0.00 -0.02 -0.02 0.07 -0.03 0.16 -0.06 0.05 -0.14 -0.01 0.00 -0.08 -0.00 0.10 -0.13 -0.02 0.14 0.03 0.00 -0.04 -0.02 0.06 -0.08 -0.06 0.04 -0.09 -0.12 0.03 -0.10 -0.08 0.05 -0.06 -0.07 0.12 -0.16 -0.16 -0.09 0.10 0.13 0.11 -0.19 -0.27 0.12 -0.10 -0.15 -0.21 0.26 0.32 -0.08 0.10 0.18 0.16 0.16 0.06 0.00 -0.00 0.01 0.01 0.00 0.00 0.02 0.00 -0.02 0.02 0.03 0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 -0.01 -0.04 -0.03 -0.02 0.07 -0.01 -0.01 -0.01 0.01 -0.02 -0.02 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.10 0.10 0.17 -0.24 0.04 0.02 -0.08 0.07 -0.15 -0.28 0.01 0.01 -0.19 0.03 -0.05 0.10 -0.10 -0.01 0.24 -0.02 -0.07 0.16 -0.07 -0.03 0.06 -0.15 -0.02 -0.05 0.06 0.02 0.00 0.10 -0.07 0.03 0.08 -0.07 -0.03 0.13 0.01 0.06 0.08 -0.00 0.06 0.19 0.06 -0.05 -0.11 -0.18 0.11 0.16 -0.00 0.14 0.14 0.13 -0.12 -0.28 0.08 -0.14 -0.08 -0.14 -0.05 -0.10 -0.01 0.01 -0.03 -0.03 -0.02 -0.00 -0.02 -0.03 0.04 -0.06 -0.05 -0.02 -0.04 -0.03 -0.01 0.02 -0.00 0.05 0.09 0.04 0.07 -0.03 -0.06 0.10 0.02 0.01 -0.02 0.04 0.05 -0.04 0.05 0.00 0.01 0.02 0.00 -0.01 0.04 -0.13 0.04 0.31 -0.14 0.17 0.04 -0.13 0.11 -0.11 -0.20 0.34 0.00 0.02 0.00 0.00 -0.00 0.01 -0.00 -0.03 -0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.00 0.01 0.00 0.01 -0.01 -0.03 0.01 -0.01 -0.03 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.01 -0.02 -0.04 -0.01 0.01 0.02 0.03 -0.03 -0.05 -0.01 -0.00 -0.00 -0.03 0.03 0.05 -0.01 0.02 0.01 0.02 0.01 0.01 -0.03 0.01 -0.12 -0.13 -0.09 -0.02 -0.08 -0.10 0.16 -0.26 -0.20 -0.10 -0.13 -0.11 0.02 0.06 -0.02 0.21 0.27 0.29 0.34 -0.08 -0.30 0.38 0.09 0.09 -0.09 0.15 0.21 -0.18 0.13 0.08 0.08 0.11 0.12 -0.09 -0.00 0.01 0.00 -0.02 0.00 -0.02 -0.00 0.01 -0.01 0.00 0.00 -0.04 -0.13 -0.13 -0.14 0.08 -0.10 0.12 0.03 0.16 -0.06 -0.13 0.02 0.07 0.15 -0.05 -0.13 -0.02 0.01 -0.01 -0.01 -0.03 0.01 0.00 -0.03 -0.07 -0.03 -0.06 -0.05 0.01 -0.07 -0.04 -0.02 -0.05 -0.06 -0.09 0.02 0.05 0.08 -0.09 -0.14 0.08 -0.10 -0.12 -0.14 0.07 0.12 -0.01 0.08 0.10 0.36 0.03 -0.11 -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 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.04 0.10 -0.05 0.20 0.36 0.28 0.06 -0.06 0.06 0.22 0.23 0.37 -0.02 0.11 -0.06 -0.33 -0.25 0.14 0.42 -0.09 0.10 -0.06 0.24 -0.18 -0.00 -0.03 0.03 -0.02 -0.03 0.01 0.03 -0.00 0.02 -0.02 -0.03 0.02 -0.02 -0.04 -0.00 0.03 -0.00 0.03 0.04 0.01 0.04 0.01 -0.02 0.00 -0.03 -0.02 0.03 0.02 0.01 0.05 0.01 0.00 -0.04 0.01 -0.02 -0.01 -0.07 0.10 -0.07 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 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.01 0.33 0.07 -0.13 0.25 0.08 -0.16 -0.36 0.02 0.05 -0.32 0.03 -0.02 -0.10 0.13 0.23 0.05 -0.09 0.00 0.01 0.05 -0.10 -0.14 -0.06 -0.04 0.21 0.16 0.13 -0.01 0.04 -0.07 0.01 -0.07 0.03 -0.07 0.08 -0.02 -0.11 -0.04 -0.01 -0.04 -0.04 0.08 -0.12 -0.03 0.00 -0.11 -0.10 -0.08 -0.02 0.14 0.12 -0.01 0.10 0.14 -0.09 -0.14 -0.12 0.15 0.01 -0.04 0.21 0.14 0.13 -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 0.01 -0.00 -0.00 -0.00 0.01 -0.02 -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 0.00 -0.00 0.01 0.03 -0.04 0.10 -0.33 -0.35 0.04 -0.04 0.01 0.05 -0.20 -0.44 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.02 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.25 -0.06 0.18 -0.15 -0.26 0.09 0.17 0.27 -0.10 0.20 -0.12 0.20 -0.26 0.07 -0.20 -0.12 -0.24 0.18 -0.03 0.10 -0.10 -0.01 0.28 -0.18 -0.13 0.23 -0.21 0.05 -0.20 0.20 0.03 -0.09 0.09 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 0.01 -0.02 -0.01 -0.03 0.07 0.01 -0.05 0.10 0.05 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.02 0.01 -0.02 0.00 0.00 -0.01 0.01 0.02 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.01 -0.03 0.00 0.01 0.00 0.01 -0.00 -0.02 0.02 0.00 0.00 -0.02 -0.02 0.01 -0.01 -0.00 0.01 0.03 -0.00 -0.02 -0.02 0.00 0.00 0.01 -0.00 0.00 -0.02 0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 0.09 -0.12 -0.06 -0.25 0.56 0.09 -0.30 0.62 0.31 -0.01 -0.00 0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.02 -0.02 -0.03 0.04 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.02 0.06 -0.08 -0.14 -0.11 0.05 -0.08 -0.06 -0.13 0.05 0.08 0.04 0.02 -0.00 -0.01 -0.01 0.02 0.11 -0.11 0.09 -0.09 0.08 -0.02 0.15 -0.09 -0.12 -0.03 -0.05 0.06 -0.11 0.15 -0.11 -0.06 -0.01 -0.20 -0.12 -0.06 0.19 0.20 0.09 0.22 0.11 0.16 -0.20 -0.11 -0.07 0.19 0.09 0.04 0.15 0.05 0.00 -0.00 0.00 0.00 -0.00 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 -0.04 0.10 0.02 -0.06 0.13 0.07 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.06 -0.02 0.07 -0.18 0.26 0.28 -0.08 0.05 0.02 -0.14 0.12 0.37 0.00 0.02 0.02 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.02 -0.04 0.06 0.06 -0.04 0.06 0.10 0.06 -0.06 -0.11 -0.23 0.25 0.38 0.07 -0.09 -0.09 -0.21 0.26 0.36 -0.04 0.03 0.04 -0.05 0.12 0.14 -0.03 0.08 0.11 -0.26 0.29 0.41 0.06 -0.05 -0.08 -0.13 -0.05 -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 -0.00 0.01 -0.01 -0.01 -0.02 0.04 -0.00 -0.02 0.06 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.05 -0.05 -0.00 -0.00 -0.01 -0.01 -0.03 -0.06 0.27 0.07 -0.01 -0.10 -0.30 0.20 -0.26 0.22 -0.17 0.32 0.05 -0.06 -0.03 0.03 0.05 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.02 0.01 0.00 0.02 -0.00 -0.01 -0.02 0.04 0.05 -0.02 0.04 0.05 0.01 0.01 0.01 0.00 0.00 0.00 -0.05 0.02 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 -0.00 -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 -0.19 0.18 -0.13 -0.29 0.13 -0.25 -0.06 -0.23 0.16 -0.15 -0.37 0.09 -0.01 -0.04 -0.06 -0.01 -0.01 -0.04 -0.00 -0.04 -0.02 -0.00 0.01 0.01 0.05 0.08 0.09 0.02 -0.06 -0.04 0.01 -0.02 -0.07 -0.01 -0.04 0.03 -0.05 0.08 0.11 -0.02 0.02 -0.03 -0.07 0.12 0.13 0.08 -0.03 -0.06 -0.28 0.25 0.40 -0.29 0.27 0.37 -0.11 0.21 0.27 -0.05 0.02 0.03 0.26 0.12 0.10 0.00 0.00 -0.00 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 -0.02 -0.00 0.01 -0.03 -0.02 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 0.03 0.01 -0.00 0.13 0.11 0.00 0.00 0.03 0.01 0.07 0.16 -0.00 -0.07 -0.10 -0.04 -0.00 -0.09 -0.01 -0.09 -0.04 -0.00 0.01 0.02 0.12 0.16 0.19 -0.04 0.02 0.06 -0.06 0.05 0.03 -0.01 -0.06 0.02 -0.03 0.03 0.06 -0.04 0.03 -0.05 -0.02 0.02 0.02 0.00 0.08 0.09 0.10 -0.29 -0.33 0.10 -0.28 -0.38 0.18 -0.16 -0.23 0.07 -0.10 -0.14 0.21 0.15 0.20 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.08 0.01 -0.08 0.22 0.12 -0.00 -0.02 0.08 -0.04 0.02 0.27 0.03 0.05 0.07 -0.07 0.11 0.04 -0.04 -0.02 0.13 0.03 -0.00 -0.02 0.27 -0.06 -0.20 -0.02 -0.02 0.01 -0.02 0.01 -0.01 -0.02 -0.05 0.02 -0.01 -0.01 0.01 -0.03 0.02 -0.04 -0.01 0.01 -0.01 0.03 0.02 0.01 -0.08 -0.06 -0.01 -0.08 -0.03 -0.04 0.03 0.02 0.01 0.01 -0.01 -0.01 0.77 0.10 -0.16 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.08 -0.03 -0.00 -0.26 -0.06 -0.11 -0.09 -0.03 -0.01 -0.23 -0.17 -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 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.04 -0.01 0.00 0.01 0.03 -0.04 -0.06 -0.00 -0.00 -0.00 -0.04 0.06 0.08 0.02 -0.03 -0.04 -0.01 0.01 0.01 0.00 0.00 0.00 -0.03 0.01 -0.00 0.09 -0.03 -0.03 -0.19 -0.05 -0.20 -0.21 -0.04 -0.17 -0.30 -0.07 -0.26 -0.17 -0.04 -0.14 0.17 0.17 -0.03 0.25 0.15 -0.03 0.23 0.17 -0.08 -0.05 -0.08 0.26 -0.12 -0.13 0.36 -0.08 -0.07 0.24 -0.07 -0.07 0.19 0.00 0.00 -0.01 0.01 0.02 0.02 0.01 0.00 0.01 0.00 -0.01 -0.02 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 0.03 -0.04 -0.04 -0.02 0.03 0.03 0.04 -0.04 -0.06 -0.16 0.16 0.27 -0.04 0.04 0.06 0.17 -0.21 -0.27 -0.00 0.00 0.00 -0.25 0.32 0.44 0.22 -0.31 -0.41 0.01 -0.02 -0.02 0.00 0.00 0.01 0.04 -0.05 0.05 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.02 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.02 -0.00 0.01 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 0.02 0.01 -0.07 -0.06 -0.01 -0.00 -0.02 0.01 0.06 0.08 0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 -0.00 -0.03 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.01 0.01 0.02 -0.02 -0.03 0.01 -0.01 -0.01 -0.02 0.03 0.04 -0.00 0.00 -0.00 0.05 -0.06 -0.09 -0.03 0.06 0.07 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.09 -0.23 0.17 0.00 0.00 -0.00 -0.00 -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 0.01 0.00 -0.00 0.01 0.00 -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 0.02 0.06 0.09 -0.03 -0.46 -0.45 -0.03 -0.05 -0.10 0.10 0.34 0.56 -0.02 0.00 0.01 0.02 0.13 -0.09 0.09 -0.11 0.09 -0.05 -0.01 0.01 -0.03 -0.03 -0.04 0.01 0.01 -0.00 0.01 -0.00 0.01 0.01 0.02 -0.02 0.05 0.01 -0.05 0.02 -0.01 0.02 0.08 -0.06 -0.04 -0.01 -0.02 -0.02 -0.01 0.08 0.08 0.03 0.03 0.03 -0.06 0.05 0.06 -0.04 0.02 0.03 -0.40 -0.12 -0.07 -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 -0.01 -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 -0.00 -0.03 0.24 -0.14 -0.34 0.11 -0.44 0.10 -0.22 0.15 -0.11 -0.44 0.18 -0.00 0.01 -0.02 0.02 -0.10 -0.00 0.00 -0.03 0.08 0.00 -0.01 0.00 -0.03 0.15 -0.09 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.02 -0.00 0.02 0.01 0.00 0.01 0.01 0.01 -0.04 0.00 0.01 0.00 0.01 -0.00 -0.06 0.00 0.02 0.05 -0.01 -0.03 -0.00 0.04 -0.04 0.00 0.00 -0.00 -0.23 0.70 -0.50 -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 -0.01 -0.03 -0.02 0.05 -0.19 -0.12 -0.12 0.04 -0.02 -0.02 0.19 0.18 0.10 0.00 0.05 0.07 0.01 0.02 0.00 0.01 -0.00 0.02 -0.00 -0.01 -0.01 -0.03 -0.00 0.01 0.01 -0.02 -0.06 0.03 -0.07 -0.06 0.00 0.01 -0.01 -0.18 0.19 0.27 0.00 0.01 0.03 -0.30 0.34 0.46 -0.01 0.04 0.06 -0.00 0.02 0.01 0.08 -0.06 -0.09 0.20 -0.22 -0.31 -0.03 0.01 0.02 0.03 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.02 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.08 0.02 0.25 0.20 0.01 -0.06 -0.05 0.06 0.12 0.28 0.01 0.08 0.10 0.00 0.01 0.00 0.01 -0.00 0.02 0.00 -0.02 -0.02 -0.01 0.02 0.04 -0.01 0.01 0.04 -0.02 0.06 0.05 -0.00 -0.00 0.01 0.12 -0.11 -0.17 -0.00 -0.01 -0.02 0.22 -0.24 -0.33 0.00 -0.03 -0.04 0.02 -0.02 -0.02 -0.05 0.04 0.06 -0.15 0.15 0.21 0.02 -0.02 -0.02 -0.02 0.06 0.02 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.06 -0.10 0.04 0.39 0.36 -0.01 -0.08 -0.09 0.09 0.24 0.47 -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 -0.00 0.05 -0.08 -0.08 -0.02 0.07 0.04 -0.02 0.04 0.04 -0.33 0.25 0.52 0.02 -0.05 -0.06 0.23 -0.21 -0.30 -0.03 0.01 0.03 0.14 -0.14 -0.20 -0.22 0.18 0.30 0.10 -0.17 -0.15 0.01 0.00 0.02 0.05 0.08 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.02 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 0.01 -0.00 0.01 0.00 -0.01 0.02 -0.00 0.01 -0.00 -0.01 -0.01 -0.02 0.01 -0.00 0.01 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 0.02 0.00 -0.00 -0.02 -0.01 -0.09 -0.02 -0.06 0.02 -0.04 0.06 0.06 -0.27 0.13 0.24 -0.02 0.03 0.06 -0.11 -0.00 0.07 0.12 -0.03 -0.06 0.19 -0.24 -0.38 0.15 -0.24 -0.27 -0.18 0.35 0.49 -0.00 0.00 0.01 -0.12 -0.03 -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 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -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 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.10 0.01 -0.00 -0.14 0.09 -0.12 -0.09 -0.15 0.11 0.01 -0.00 -0.06 -0.18 -0.14 -0.23 0.04 -0.04 -0.03 -0.10 -0.33 -0.21 0.18 0.11 0.09 -0.15 0.17 0.14 -0.12 0.14 0.25 0.35 -0.09 -0.15 0.00 0.01 0.02 -0.46 -0.16 -0.03 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 -0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.02 0.01 0.01 0.03 0.06 -0.02 0.01 -0.01 -0.01 0.05 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 0.01 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 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.04 -0.01 -0.00 0.01 -0.00 0.06 -0.03 0.01 -0.07 0.02 -0.01 0.11 -0.20 -0.07 -0.16 -0.06 -0.06 0.05 0.04 -0.02 0.11 -0.43 -0.44 -0.10 0.30 0.52 -0.20 -0.01 0.01 -0.07 0.10 0.09 -0.23 0.04 -0.01 0.09 0.07 0.05 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 0.00 0.01 0.00 0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.11 -0.00 0.01 -0.03 -0.02 0.03 -0.04 0.02 -0.02 0.00 0.15 -0.12 -0.05 -0.18 -0.05 0.08 -0.10 0.12 -0.10 -0.02 -0.13 0.08 0.03 0.03 -0.30 0.17 -0.26 -0.14 -0.34 0.17 0.10 0.01 0.07 -0.06 -0.06 -0.05 0.63 0.23 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.03 -0.03 -0.01 0.03 0.04 -0.02 -0.00 0.00 -0.01 0.01 0.01 -0.03 0.01 -0.00 0.01 0.01 -0.00 0.02 0.01 0.02 -0.01 0.00 -0.02 -0.06 0.02 -0.01 0.01 0.03 -0.03 -0.05 0.00 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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 0.00 -0.01 0.01 -0.03 0.01 -0.01 -0.00 0.00 -0.00 -0.04 -0.00 -0.03 -0.00 -0.01 0.01 -0.00 0.02 -0.02 -0.00 0.00 -0.00 -0.05 -0.05 0.02 -0.02 0.01 -0.06 0.12 0.04 -0.02 0.10 0.05 0.36 -0.37 -0.07 -0.24 0.13 -0.06 0.37 -0.01 0.00 -0.03 0.09 0.09 0.01 -0.07 -0.11 0.04 -0.10 -0.04 0.05 0.18 0.11 -0.34 0.06 -0.10 0.35 0.08 0.00 0.33 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.02 0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.16 0.02 -0.03 -0.01 0.05 -0.05 -0.05 -0.11 0.08 0.00 -0.07 0.06 0.11 0.24 -0.08 0.02 0.04 -0.02 -0.10 -0.19 -0.08 0.01 0.03 -0.02 0.20 -0.09 0.14 0.32 0.36 -0.07 -0.05 0.21 -0.15 0.01 0.00 -0.04 0.61 0.03 0.16 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.02 0.00 0.01 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.02 0.00 -0.04 0.01 -0.01 0.01 -0.00 -0.02 0.05 0.01 0.01 -0.02 -0.03 0.03 -0.03 0.03 -0.01 0.02 0.06 -0.04 -0.12 -0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.06 -0.09 0.06 -0.10 0.04 -0.06 0.05 0.01 0.01 0.04 0.01 -0.00 -0.24 -0.26 -0.12 -0.07 0.05 -0.07 0.29 0.03 0.23 0.02 -0.04 0.04 0.35 0.05 0.22 -0.12 -0.03 -0.09 0.09 -0.30 0.28 0.04 -0.04 0.03 0.21 0.40 -0.19 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.02 -0.00 0.02 -0.02 -0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.00 0.02 0.01 -0.00 0.00 0.01 0.00 -0.02 -0.01 -0.00 0.04 0.03 -0.08 0.02 -0.02 0.07 0.02 0.00 0.06 0.01 0.02 -0.00 0.07 -0.09 -0.09 0.01 -0.01 -0.00 -0.03 -0.02 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 -0.00 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 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.02 0.02 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.00 0.01 -0.00 -0.00 -0.03 -0.02 0.10 0.03 0.44 -0.04 0.24 0.11 -0.22 0.01 -0.33 -0.22 -0.30 -0.01 -0.00 -0.01 0.01 -0.02 -0.01 -0.03 0.02 0.01 0.03 -0.09 0.01 -0.07 0.17 0.13 -0.22 0.00 0.36 0.11 0.22 -0.36 -0.00 -0.00 -0.00 -0.00 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 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.11 -0.02 -0.02 0.01 -0.02 0.03 0.00 -0.00 -0.02 -0.06 -0.08 0.02 -0.10 -0.23 0.03 -0.09 -0.01 -0.04 -0.31 0.08 -0.13 0.05 0.04 -0.00 -0.39 -0.08 -0.13 -0.34 -0.29 -0.01 0.03 0.14 -0.09 0.22 0.12 0.05 0.02 -0.07 0.05 -0.01 -0.03 -0.00 -0.02 -0.01 0.06 0.00 -0.02 -0.14 0.22 0.02 0.16 -0.05 0.02 -0.16 0.05 0.05 -0.01 0.07 0.06 -0.00 0.07 0.06 -0.03 -0.05 -0.02 -0.04 0.10 0.09 -0.25 0.03 -0.05 0.19 0.07 0.03 0.12 0.00 0.01 -0.01 -0.03 0.02 -0.02 0.01 -0.01 0.01 0.01 -0.03 -0.02 -0.00 -0.00 0.00 0.01 -0.02 0.02 0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.07 0.07 -0.07 -0.02 -0.01 0.00 0.03 0.02 0.00 -0.02 -0.02 -0.00 -0.11 -0.17 0.00 -0.04 0.01 -0.03 0.06 0.02 0.01 0.02 -0.01 0.01 -0.09 -0.01 -0.03 -0.17 -0.11 -0.01 0.05 -0.12 0.12 0.08 0.03 0.02 0.10 -0.22 0.17 0.03 0.03 -0.00 0.03 0.05 -0.08 0.12 0.02 0.27 -0.30 -0.11 -0.25 -0.04 -0.11 0.14 -0.07 -0.08 0.01 -0.12 -0.08 0.01 -0.10 -0.08 0.04 0.07 0.04 0.06 -0.15 -0.17 0.38 -0.01 0.07 -0.36 -0.13 -0.10 -0.11 -0.00 -0.01 -0.01 -0.10 0.07 0.02 0.01 -0.01 0.01 0.08 0.01 -0.10 0.00 -0.01 0.00 0.00 -0.04 0.03 0.01 -0.04 0.02 0.00 -0.00 0.00 -0.01 0.18 -0.13 -0.05 -0.01 -0.02 0.05 0.02 0.01 0.02 0.04 -0.02 -0.12 -0.13 -0.02 -0.00 0.01 -0.01 0.25 0.02 0.16 -0.00 -0.03 0.02 0.16 0.05 0.07 -0.04 -0.03 -0.01 0.05 -0.23 0.20 -0.04 -0.03 0.00 0.04 -0.47 0.31 -0.02 -0.00 0.01 -0.01 -0.04 0.04 -0.12 -0.00 -0.18 0.16 0.08 0.14 0.06 0.08 -0.05 0.04 0.04 -0.01 0.06 0.04 -0.01 0.06 0.06 -0.03 -0.03 -0.03 -0.03 0.07 0.11 -0.18 -0.02 -0.04 0.21 0.08 0.08 -0.01 -0.01 -0.02 0.00 -0.20 0.14 0.07 0.01 0.00 0.01 0.14 0.06 -0.18 0.00 -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 -0.01 -0.01 0.00 0.01 -0.01 -0.00 0.03 0.02 0.00 -0.04 -0.06 0.00 -0.00 -0.01 0.01 0.05 0.01 0.07 -0.01 0.02 -0.02 0.25 0.02 0.13 -0.11 -0.14 0.03 -0.05 0.20 -0.18 -0.03 -0.02 -0.00 -0.03 -0.05 0.03 0.05 -0.08 -0.02 -0.04 0.07 0.03 0.31 -0.04 0.09 0.15 -0.17 0.05 -0.26 -0.15 -0.26 -0.00 0.00 -0.00 0.03 0.02 0.01 0.01 -0.01 -0.01 -0.05 0.08 0.01 0.11 -0.17 -0.19 0.26 -0.04 -0.28 -0.11 -0.22 0.40 -0.00 -0.00 0.00 -0.03 0.01 0.01 -0.00 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 -0.01 0.01 0.00 -0.01 0.01 0.04 0.01 0.01 -0.07 -0.11 0.02 -0.02 -0.03 0.01 0.09 -0.01 0.07 -0.01 0.05 -0.04 0.40 0.02 0.22 -0.32 -0.34 0.07 -0.12 0.46 -0.41 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 0.03 0.01 0.02 -0.03 -0.02 -0.12 0.02 -0.02 -0.08 0.06 -0.03 0.11 0.05 0.12 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 -0.01 0.00 0.01 0.03 -0.03 -0.00 -0.05 0.06 0.10 -0.11 0.02 0.10 0.03 0.08 -0.17 -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 -0.01 -0.01 0.00 0.02 0.07 -0.05 0.04 -0.04 0.06 -0.04 -0.01 -0.01 0.32 0.50 -0.11 -0.03 -0.01 -0.01 0.47 -0.08 0.33 -0.00 -0.00 0.00 -0.31 -0.03 -0.17 -0.27 -0.27 0.03 -0.01 0.02 -0.02 -0.00 -0.01 0.00 0.02 0.01 -0.01 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 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 0.02 -0.01 -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 -0.01 -0.13 0.44 -0.31 -0.00 0.02 -0.01 -0.00 0.02 -0.01 0.02 -0.06 0.04 -0.01 0.03 -0.02 -0.01 -0.01 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.01 0.01 0.03 0.00 0.00 0.01 -0.00 -0.04 0.00 -0.03 -0.00 0.00 -0.00 0.08 0.01 0.04 -0.06 -0.05 0.01 0.01 -0.05 0.04 0.00 -0.01 0.01 0.03 -0.12 0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.02 -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 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.01 -0.00 0.05 -0.17 0.13 0.39 -0.25 0.23 0.05 -0.18 0.12 -0.21 -0.42 0.25 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.01 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.09 0.03 0.09 -0.03 0.07 0.14 -0.01 0.08 -0.26 -0.34 0.07 -0.09 -0.12 0.03 0.40 -0.05 0.27 -0.01 0.06 -0.05 -0.36 -0.01 -0.18 0.27 0.25 -0.03 -0.00 0.03 -0.03 -0.06 0.17 -0.15 0.01 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.01 -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 -0.01 -0.02 0.02 -0.01 0.25 -0.06 0.04 0.01 0.02 -0.01 -0.18 -0.13 0.10 0.01 -0.02 0.02 0.06 -0.06 0.02 -0.02 -0.05 0.05 -0.00 -0.00 0.00 -0.02 0.06 -0.04 0.01 0.02 -0.00 -0.02 0.00 -0.01 -0.03 -0.00 -0.02 0.03 0.03 -0.00 0.02 0.03 -0.01 -0.04 0.00 -0.03 0.00 -0.01 0.01 0.08 0.00 0.04 -0.06 -0.06 0.01 0.00 -0.02 0.01 0.01 -0.03 0.03 0.01 -0.05 0.03 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 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.05 0.05 -0.05 0.58 -0.14 0.06 0.01 0.09 -0.05 -0.58 -0.37 0.32 -0.01 -0.01 -0.00 -0.05 0.03 -0.01 -0.04 -0.05 0.05 0.04 0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.03 0.00 -0.02 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.02 -0.02 0.00 0.00 -0.02 0.01 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 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 0.05 -0.04 0.73 -0.19 0.07 -0.01 -0.05 0.03 0.47 0.31 -0.28 0.00 -0.00 0.00 0.00 -0.00 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 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.08 -0.04 0.34 -0.05 0.03 -0.13 -0.10 0.05 0.07 -0.17 -0.16 -0.21 -0.19 -0.22 0.07 -0.03 0.02 -0.11 0.32 0.35 0.06 -0.23 -0.38 0.14 -0.01 -0.01 -0.15 0.05 0.21 -0.23 0.04 -0.02 0.00 0.19 0.17 -0.04 -0.00 0.00 0.00 -0.01 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 0.09 0.10 -0.02 -0.12 0.01 -0.07 -0.02 -0.00 -0.01 -0.30 -0.42 0.09 0.01 0.02 -0.01 0.44 -0.03 0.28 0.02 -0.10 0.09 -0.25 -0.01 -0.13 0.20 0.21 -0.04 -0.10 0.34 -0.31 0.02 -0.03 0.03 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.02 -0.01 -0.01 0.02 0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.01 0.02 -0.02 -0.02 0.03 -0.01 -0.01 -0.00 0.02 -0.02 0.00 -0.00 0.00 0.03 -0.01 0.01 -0.00 -0.01 0.01 0.03 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 0.00 0.00 -0.00 -0.00 0.00 -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 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.11 -0.07 0.01 0.04 0.02 -0.02 -0.07 0.05 0.23 0.12 0.01 0.02 -0.05 -0.15 0.21 -0.01 0.01 0.01 0.52 0.24 0.17 0.34 0.34 -0.38 0.04 0.02 0.01 0.06 0.00 -0.03 -0.14 0.08 -0.15 -0.14 -0.09 -0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 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 0.01 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 -0.00 -0.00 -0.06 -0.00 -0.06 0.24 -0.09 0.23 0.36 0.02 0.12 0.15 0.13 0.36 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.09 -0.27 -0.07 0.33 -0.07 0.05 0.39 0.04 -0.23 0.39 -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 -0.01 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 0.01 -0.00 0.02 -0.00 0.02 -0.02 -0.02 0.01 0.01 -0.02 0.02 0.00 0.01 -0.01 0.01 0.00 -0.00 0.05 0.04 -0.00 -0.10 -0.03 -0.06 0.39 -0.17 0.17 0.30 0.07 0.12 0.25 0.33 0.26 -0.04 -0.04 0.00 0.07 0.03 0.04 0.02 0.03 -0.06 -0.04 -0.04 0.08 0.20 0.20 -0.26 0.06 -0.07 -0.35 0.07 0.26 -0.21 0.00 0.00 -0.00 -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 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.03 -0.03 -0.10 0.01 0.47 0.01 0.51 0.10 -0.05 -0.01 -0.24 -0.01 -0.00 -0.00 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.02 0.03 -0.00 0.02 -0.43 -0.03 0.33 -0.11 0.24 -0.04 0.12 -0.23 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 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 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.03 -0.01 -0.01 0.01 -0.03 0.00 -0.05 -0.00 0.31 -0.13 0.45 0.05 -0.03 0.04 -0.36 -0.01 -0.01 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 0.01 -0.03 -0.01 -0.05 0.49 0.04 -0.33 0.11 -0.22 0.09 -0.13 0.32 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 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.01 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 -0.00 -0.00 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.03 0.01 0.02 -0.04 -0.40 0.14 0.21 0.45 0.01 0.15 -0.24 -0.40 0.31 0.04 0.04 -0.00 -0.26 -0.12 -0.11 -0.12 -0.11 0.19 -0.01 -0.01 0.03 0.06 0.13 -0.06 -0.04 -0.00 -0.18 0.03 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 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 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 0.01 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 0.03 -0.03 0.02 0.01 0.01 -0.15 0.06 -0.07 0.03 -0.05 0.01 -0.09 -0.13 0.00 -0.04 -0.04 0.01 0.17 0.05 0.09 0.11 0.14 -0.16 -0.04 -0.02 -0.02 -0.28 0.09 0.32 0.40 -0.18 -0.14 0.47 0.40 0.24 -0.00 0.00 0.00 -0.00 0.00 -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 -0.02 0.02 0.12 0.02 0.06 -0.11 -0.10 0.01 -0.13 -0.08 -0.02 -0.13 -0.34 0.15 0.16 0.07 0.03 0.25 -0.15 0.23 -0.03 0.07 -0.07 0.23 -0.09 0.20 -0.21 -0.32 0.12 0.09 -0.39 0.34 -0.03 0.11 -0.10 0.01 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.10 0.04 -0.01 0.03 -0.01 0.01 -0.06 -0.09 -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 0.03 -0.00 -0.06 0.02 0.03 -0.02 -0.06 0.05 0.00 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.02 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 0.04 0.12 -0.06 0.09 -0.04 0.08 0.14 -0.04 0.10 -0.31 -0.31 0.02 0.07 0.12 -0.05 -0.41 -0.02 -0.24 -0.11 -0.05 -0.03 -0.44 -0.06 -0.20 -0.34 -0.28 0.01 -0.13 -0.05 -0.03 -0.09 -0.06 -0.01 0.04 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.00 0.00 0.02 0.00 0.01 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 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 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 0.02 0.03 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.03 -0.01 -0.01 0.04 -0.03 0.01 0.00 0.00 0.00 0.01 -0.00 0.18 0.14 -0.03 -0.03 -0.01 -0.00 -0.35 0.09 -0.17 0.20 -0.07 0.08 -0.20 -0.25 0.00 -0.13 -0.13 0.02 0.25 0.07 0.18 0.08 0.12 -0.25 -0.02 -0.00 0.01 0.14 -0.06 -0.21 -0.24 0.08 0.37 -0.24 -0.29 0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.02 -0.02 0.02 0.16 -0.10 -0.15 0.10 -0.17 0.14 -0.12 0.16 -0.15 -0.04 -0.07 -0.02 -0.21 0.14 0.22 0.11 0.10 -0.08 0.32 -0.28 -0.18 -0.15 0.01 0.24 0.02 0.12 0.11 -0.38 0.34 0.07 -0.20 0.18 -0.01 -0.02 0.02 0.02 0.02 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.01 -0.02 -0.02 0.00 0.01 0.01 0.02 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.02 -0.00 -0.02 -0.02 0.00 0.02 -0.02 -0.01 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.00 0.01 -0.01 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 -0.00 0.00 0.00 0.27 0.21 -0.00 0.28 0.06 0.12 -0.27 -0.08 -0.09 -0.17 -0.38 0.15 -0.23 -0.18 -0.00 -0.28 0.12 -0.25 0.12 0.09 0.00 0.22 -0.09 0.19 0.15 0.23 -0.08 0.16 0.03 0.07 -0.14 -0.07 -0.03 0.04 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 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.41 0.02 -0.09 -0.41 -0.06 0.11 -0.01 0.02 -0.01 -0.01 0.04 -0.03 -0.01 -0.02 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.02 0.01 0.01 -0.00 -0.02 -0.00 -0.01 -0.01 0.02 -0.02 -0.01 0.02 -0.02 -0.01 0.05 -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 0.01 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 0.00 0.01 -0.00 0.49 0.02 -0.09 -0.02 0.20 -0.18 -0.46 -0.09 0.14 -0.10 0.21 -0.11 0.08 0.02 -0.01 -0.40 -0.03 0.08 -0.38 -0.06 0.10 -0.12 -0.02 0.02 0.04 -0.00 -0.01 -0.00 -0.01 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 0.01 -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 0.02 0.00 -0.00 -0.03 0.02 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 0.00 -0.00 -0.00 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 0.47 0.03 -0.09 -0.09 0.20 -0.20 0.47 0.08 -0.13 0.05 -0.26 0.13 0.75 0.13 -0.13 0.03 0.00 -0.00 0.03 0.01 -0.01 -0.49 -0.08 0.09 -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 0.04 -0.00 -0.01 -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 0.01 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 -0.11 -0.01 0.02 0.23 -0.06 0.05 -0.10 -0.02 0.03 0.18 0.13 -0.09 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.05 -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 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.20 0.53 0.82 0.00 0.00 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 -0.01 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 0.01 -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 0.01 0.00 0.00 -0.02 -0.06 0.00 0.02 0.01 -0.04 -0.07 0.05 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.03 0.01 0.04 -0.32 -0.01 -0.23 0.14 0.39 0.00 0.57 -0.50 -0.29 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.00 -0.02 0.15 0.51 -0.01 -0.15 -0.08 0.37 0.57 -0.44 -0.13 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.01 -0.00 0.00 0.01 -0.03 -0.00 -0.03 0.01 0.04 -0.00 0.07 -0.06 -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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -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 0.02 0.05 -0.05 -0.26 -0.55 0.56 -0.03 0.03 -0.01 0.38 -0.37 0.15 -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 0.01 -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 0.00 0.01 -0.00 -0.00 -0.01 -0.03 0.03 0.17 0.36 -0.37 -0.05 0.05 -0.02 0.57 -0.56 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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 0.05 0.14 -0.00 -0.01 -0.01 0.04 -0.09 0.07 0.02 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.04 -0.08 0.00 -0.33 -0.02 -0.24 0.26 0.66 0.00 -0.38 0.32 0.20 -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 0.03 -0.08 -0.02 0.22 0.69 -0.02 -0.07 -0.05 0.18 -0.49 0.36 0.11 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.07 0.01 0.05 -0.05 -0.12 -0.00 0.08 -0.07 -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 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -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 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.00 0.06 0.02 -0.00 -0.11 -0.18 0.59 -0.57 -0.03 -0.53 -0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.03 -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 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.01 0.00 0.01 -0.08 -0.04 -0.04 0.67 0.03 0.48 0.19 0.52 0.00 0.06 -0.07 -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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -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 -0.07 -0.11 -0.38 0.00 -0.33 -0.18 0.81 -0.14 0.12 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.03 -0.00 -0.02 -0.01 -0.02 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 0.01 0.02 -0.01 -0.05 0.03 -0.05 0.02 -0.01 0.02 -0.01 -0.03 0.01 -0.07 -0.03 -0.02 -0.07 -0.23 0.13 -0.17 0.13 -0.19 0.81 0.38 0.18 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.03 0.00 0.00 -0.00 -0.01 -0.05 0.03 0.39 -0.23 0.37 0.02 -0.01 0.02 -0.02 -0.05 0.03 -0.01 -0.00 -0.01 0.17 0.60 -0.34 -0.21 0.16 -0.23 0.14 0.06 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 0.00 -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 -0.02 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.22 -0.13 0.21 -0.04 0.04 -0.05 0.03 0.09 -0.05 -0.03 -0.02 -0.00 0.02 0.07 -0.04 0.51 -0.39 0.58 0.29 0.14 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 -0.01 -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 0.05 -0.02 0.04 -0.00 -0.00 0.00 -0.02 -0.05 0.03 -0.49 0.27 -0.46 -0.01 0.01 -0.01 0.02 0.05 -0.03 -0.02 -0.01 -0.00 0.16 0.54 -0.30 0.08 -0.06 0.09 0.16 0.07 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 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -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 -0.03 0.02 -0.10 -0.15 -0.22 0.74 0.46 0.02 0.41 -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 -0.03 -0.07 0.04 0.00 0.00 -0.00 0.03 -0.02 0.03 0.01 -0.00 0.01 0.34 0.82 -0.43 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.08 0.06 -0.09 -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 -0.01 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 6 7 7 8 5 6 6 6 1 6 1 6 1 1 1 7 1 7 6 1 1 1 6 1 1 6 1 1 1 6 1 6 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 6 7 7 8 5 6 6 6 1 6 1 6 1 1 1 7 1 7 6 1 1 1 6 1 1 6 1 1 1 6 1 6 1 12.00000 14.00307 14.00307 15.99491 11.00931 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 14.00307 1.00783 14.00307 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 12.00000 1.00783 231.14172 3574.88640 4827.26950 7389.19450 0.99997 -0.00565 0.00511 0.00567 0.99998 -0.00366 -0.00509 0.00369 0.99998 asymmetric 1 0.02423 0.01794 0.01172 0.50484 0.37386 0.24424 703966.9 35.85 55.07 63.09 72.81 81.94 131.02 136.57 178.37 207.12 216.96 265.11 323.33 341.09 418.51 458.11 473.74 569.39 593.10 609.66 617.27 639.75 649.16 664.13 747.14 787.82 825.59 960.50 994.44 994.97 1033.40 1052.60 1103.61 1186.71 1254.45 1266.40 1293.09 1311.58 1322.39 1372.45 1435.55 1443.97 1486.65 1502.23 1514.62 1543.76 1550.62 1570.89 1575.64 1580.48 1603.71 1628.62 1645.40 1652.12 1681.16 1685.63 1765.53 1862.94 1935.72 1951.04 1956.43 1962.97 1965.79 2035.10 2061.68 2093.72 2095.33 2111.19 2133.50 2151.91 2167.11 2198.27 2242.92 2395.67 2467.99 2514.58 2550.49 2671.92 3511.13 4328.31 4357.66 4409.55 4417.62 4467.39 4479.94 4518.25 4528.45 4548.27 4634.68 4663.08 4669.46 4679.11 4701.11 4720.41 0.268127 0.285661 0.286605 0.219929 -746.781732 -746.764197 -746.763253 -746.829929 179.255 64.165 140.332 0.000 0.000 1.377 0.889 2.981 42.216 0.889 2.981 33.211 177.478 58.203 63.529 1 0.593 1.985 6.198 2 0.594 1.982 5.346 3 0.595 1.980 5.077 4 0.595 1.977 4.793 5 0.596 1.975 4.560 6 0.602 1.956 3.637 7 0.603 1.953 3.556 8 0.610 1.929 3.037 9 0.616 1.909 2.751 10 0.618 1.902 2.662 11 0.631 1.861 2.285 12 0.649 1.803 1.921 13 0.656 1.784 1.825 14 0.687 1.691 1.469 15 0.705 1.638 1.318 16 0.712 1.617 1.264 17 0.762 1.479 0.978 18 0.776 1.444 0.919 19 0.786 1.419 0.879 20 0.790 1.407 0.862 21 0.804 1.373 0.812 22 0.810 1.358 0.792 23 0.819 1.335 0.761 24 0.874 1.207 0.612 25 0.903 1.145 0.549 26 0.930 1.088 0.497 0.147740e+23 22.169498 51.047156 0.132303e+08 7.121571 16.398023 0.200000e+01 0.301030 0.693147 0.138125e+09 8.140271 18.743668 0.404228e+07 6.606626 15.212319 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7230 -1.3188 -0.9658 6.9189 -110.9466 -89.7328 -98.7314 9.8929 5.0049 -1.1955 -11.1430 10.0708 1.0722 9.8929 5.0049 -1.1955 -128.4900 -4.1801 -4.4612 -12.5349 -33.1213 -4.8586 -4.8113 8.8295 3.9728 6.7475 -3603.6593 -2298.4258 -513.2310 83.5334 129.3164 111.6428 -48.2192 -13.9014 4.4213 -862.1369 -589.2069 -475.7326 -5.0033 -5.6550 -0.6883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -747.0498584 0.754337 0. 0.750014 2.278E-9 1.526E-5 0.2681268 0.2856612 -746.7641972 -746.763253 -746.8299295 -10.3984846,9.4106613,0.9878233,-3.0808891,4.5708272,-1.4773046 C01 [X(C11H16B1N4O1)] 2.5015323 -0.9237594 0.5466521 1.2045895 -0.255899 -0.0675877 -0.3100855 0.5480546 0.0440924 -0.0046355 0.0319814 0.3913226 -0.7243831 -0.1165908 -0.1634897 0.1001475 -0.5866576 -0.1091511 -0.0657203 -0.010794 -0.3598886 -0.7022605 0.1188488 0.0295915 -0.0623437 -0.6236082 -0.0285713 -0.1698594 -0.1394099 -0.4030878 -1.232831 0.2419402 0.0895148 0.2956599 -0.5287555 -0.0600856 0.0844778 -0.0584113 -0.3979013 1.3168255 -0.1351669 0.0469762 -0.4180911 0.7221157 0.0443495 0.3327416 0.0324939 0.4660766 0.2529338 0.239987 0.0870751 -0.3144417 -0.0098754 -0.0700474 -0.0233836 0.0921287 0.0634319 0.2409717 -0.0082209 -0.1543482 0.2776445 0.8058142 -0.2330185 0.0075689 -0.4461631 0.1571284 -0.4081609 -0.3776717 -0.0627183 0.0272751 -0.0057677 0.1290921 -0.1751426 -0.2401861 -0.0974648 0.2087658 -0.0544831 -0.0145211 -0.0518705 0.1234504 0.0098634 0.0040029 0.0016169 0.1031448 -0.012302 0.4323362 0.0565669 -0.0055676 -0.6848776 0.1260309 0.0589501 0.1024878 -0.0661159 0.1714947 -0.064754 0.0164629 -0.051445 0.0732808 -0.0067247 0.0359632 0.0598776 0.0639443 0.1967926 0.1600309 0.0477541 0.0619394 0.4942712 -0.0345512 0.1662635 0.3315979 -0.0344597 0.0861322 0.0034073 -0.0167601 0.0167111 -0.0028768 -0.0403618 -0.0161116 -0.0391657 0.1042309 0.0438928 -0.0142449 -0.0541191 -0.0334379 0.056747 -0.0463964 -0.0431013 -0.0346084 0.0794946 0.0138415 0.0596449 -0.0397211 0.0568557 0.0628525 0.0154972 -0.036385 0.0236701 0.0926798 -0.7021219 -0.2559462 0.0846555 0.2349442 -0.4369023 0.0730555 -0.1688411 -0.0565363 -0.0876398 -0.3213993 0.068039 0.0523148 0.073469 -0.1282027 0.0346506 0.0540943 0.020957 -0.2508496 -0.3551505 0.2148591 -0.1258153 0.052018 -1.4193938 0.2462799 -0.0740713 0.1337475 -0.5155692 0.3675697 -0.0114504 0.1381462 0.0044112 0.2762314 -0.1243688 0.1614833 -0.3528276 0.3925234 0.0242472 0.0195071 -0.0346558 0.016214 -0.1842445 0.0956158 -0.028195 0.0347421 0.0421653 0.022415 0.0234058 0.0554042 0.0340646 0.0497176 -0.0957953 -0.0013534 -0.0124879 -0.0721935 -0.1335919 0.0417256 -0.0523384 -0.0331392 0.0394171 -0.0124174 0.0143894 0.0988127 -0.0129711 -0.0516643 -0.643655 0.2471677 -0.1528862 0.5951081 -0.1170704 0.1258822 0.2322366 -0.0848916 0.0618874 0.0312701 -0.0001418 0.0357533 0.0478804 -0.022376 0.0182222 -0.0652518 -0.063062 -0.047023 0.0300156 -0.0790481 -0.001743 0.0613962 -0.0393712 -0.1070367 -0.0223604 -0.0115523 0.1875655 0.1534864 -0.0993981 0.0149775 0.49864 0.0926524 -0.0957998 0.2881763 0.3205121 -0.0714594 -0.0314908 -0.1002717 0.0464026 0.0644939 0.0150828 -0.0578369 -0.0435947 -0.0297675 0.0634909 0.0483208 0.0163243 0.0140443 -0.1820686 -0.0012214 0.0135758 0.0580154 0.0314996 -0.0145699 0.0343795 0.0832738 -0.0024251 0.0031388 0.0329893 0.0628677 -0.1236739 -0.0134116 0.0685897 -0.0885638 -0.0463545 -0.2364237 0.2954303 0.2190275 -0.1423141 0.2269149 0.1558835 -0.0004214 0.0421549 0.0277204 0.060479 -0.1128721 -0.1093836 0.0226869 -0.1039143 -0.0024438 0.4109073 0.2026467 0.068209 0.3390851 0.1172257 0.0098868 0.0761502 0.0022245 -0.0193088 -0.1655737 -0.1078684 -0.0358682 -0.0881958 -0.0291631 -0.0372537 -0.0295324 -0.0222955 0.0585411 198.4956195|-17.9456688|199.6395562|7.982294|-2.3724247|117.7653316 -0.000002072 -0.000015426 -0.000005141 -0.000040392 -0.000000007 0.000000846 -0.000032989 0.000006337 0.000002907 -0.000006382 0.000012388 0.000001128 -0.000053024 0.000041310 -0.000019182 -0.000007932 0.000018711 -0.000004979 0.000018239 0.000022161 -0.000002269 -0.000008369 -0.000007032 -0.000009042 0.000004862 -0.000007859 0.000000782 0.000003365 -0.000013269 0.000003731 -0.000016421 -0.000002956 0.000006718 -0.000001277 0.000010584 0.000006073 -0.000000341 -0.000000116 -0.000000754 0.000002849 -0.000002929 -0.000002685 -0.000000267 -0.000000503 -0.000001583 0.000022326 -0.000041580 0.000006393 0.000003111 0.000002716 0.000022645 -0.000021641 -0.000029259 -0.000014076 0.000012434 0.000010111 0.000014233 -0.000002790 0.000003909 -0.000004468 -0.000006355 -0.000002383 -0.000000391 0.000002546 -0.000002887 0.000000998 0.000019577 0.000011758 -0.000006303 0.000002347 -0.000001297 -0.000001112 -0.000000567 0.000001034 -0.000002746 -0.000011979 0.000023504 0.000017094 -0.000004929 -0.000008462 0.000002352 0.000016292 0.000004808 -0.000000559 0.000001862 -0.000005071 -0.000006421 0.000039045 -0.000013331 -0.000012421 0.000010773 -0.000013997 -0.000007973 0.000041019 -0.000011077 0.000032736 0.000017080 0.000010110 -0.000016531 214.95489999999995 AuxInfo=1/0/N:12,8,10,6,7,30,32,1,5,3,2,16,4;23,19,26,18/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1;1.3/rA:33nC3N2N2O1B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3H/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s5;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s1s3;s30;s1s2;s32;/rC:-2.8077,.3352,.1357;-1.3808,-1.4673,-.6807;-.4014,.6859,.3947;-3.9248,.7838,.2658;-.212,-.5271,-.4929;1.1551,-2.6692,-.3049;1.9456,-.8121,.8582;2.2434,-3.4281,.0855;.3403,-3.0505,-.9227;3.0554,-1.5254,1.3027;1.7379,.2179,1.1418;3.2116,-2.8468,.9095;2.3237,-4.4638,-.2448;3.7847,-1.0311,1.9448;4.0759,-3.426,1.241;1.0165,-1.3896,.0834;.1519,-.1412,-1.6043;2.5389,2.3446,-1.0034;1.5575,2.5306,-2.0453;1.4237,3.6058,-2.2442;1.9011,2.0498,-2.9714;.5774,2.0997,-1.7722;3.271,1.1812,-.9603;3.4189,.6599,-1.9087;4.077,1.1441,-.2214;2.2602,3.0346,.234;3.1272,2.9605,.9068;2.0721,4.1016,.0371;1.3715,2.6093,.7392;-1.5877,1.0769,.6113;-1.8088,1.9876,1.1982;-2.5446,-1.0296,-.436;-3.451,-1.6408,-.6007; Gaussian 16 3-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C11H16BN4O)] 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 0 214.95489999999995 AuxInfo=1/0/N:12,8,10,6,7,30,32,1,5,3,2,16,4;23,19,26,18/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1;1.3/rA:33nC3N2N2O1B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3H/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s5;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s1s3;s30;s1s2;s32;/rC:-2.8077,.3352,.1357;-1.3808,-1.4673,-.6807;-.4014,.6859,.3947;-3.9248,.7838,.2658;-.212,-.5271,-.4929;1.1551,-2.6692,-.3049;1.9456,-.8121,.8582;2.2434,-3.4281,.0855;.3403,-3.0505,-.9227;3.0554,-1.5254,1.3027;1.7379,.2179,1.1418;3.2116,-2.8468,.9095;2.3237,-4.4638,-.2448;3.7847,-1.0311,1.9448;4.0759,-3.426,1.241;1.0165,-1.3896,.0834;.1519,-.1412,-1.6042;2.5389,2.3446,-1.0034;1.5575,2.5306,-2.0453;1.4237,3.6058,-2.2442;1.9011,2.0498,-2.9714;.5774,2.0997,-1.7722;3.271,1.1812,-.9603;3.4189,.6599,-1.9087;4.077,1.1441,-.2214;2.2602,3.0346,.234;3.1272,2.9605,.9068;2.0721,4.1016,.0371;1.3715,2.6093,.7392;-1.5877,1.0769,.6113;-1.8088,1.9876,1.1982;-2.5446,-1.0296,-.436;-3.451,-1.6408,-.6007; chk=14_p_TMA.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 12 14 14 16 11 12 12 12 1 12 1 12 1 1 1 14 1 14 12 1 1 1 12 1 1 12 1 1 1 12 1 12 1 12.0000000 14.0030740 14.0030740 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 2 2 0 3 0 0 0 1 0 1 0 1 1 1 2 1 2 0 1 1 1 0 1 1 0 1 1 1 0 1 0 1 3.6000000 4.5500000 4.5500000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "14_p_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 852 A 751 A 751 1139 852 62 61 1153.3725005411 33 33 33 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 -0.0241610574 0.000000 2.439512 0.000000 2.445452 2.598444 0.000000 1.210870 3.526335 3.527144 0.000000 2.806419 1.511755 1.514906 4.009847 0.000000 4.992370 2.831384 3.764083 6.168808 2.548101 0.000000 4.942810 3.723183 2.822571 6.112209 2.561557 2.329368 0.000000 6.299060 4.191291 4.900537 7.471247 3.844401 1.383027 2.743896 0.000000 4.742638 2.351042 4.030639 5.857082 2.618660 1.091330 3.280001 2.186498 0.000000 6.260940 4.859786 4.202796 7.425034 3.859622 2.739288 1.392164 2.400274 3.827546 0.000000 4.657008 3.985890 2.313757 5.757905 2.651220 3.281350 1.088336 3.829402 4.110626 2.191054 0.000000 6.852404 5.051946 5.079217 8.032690 4.366779 2.394862 2.396954 1.397946 3.412126 1.387518 3.408528 0.000000 7.036066 4.784638 5.861271 8.175709 4.689270 2.142439 3.833331 1.090093 2.528006 3.400707 4.917734 2.176138 0.000000 6.971329 5.810892 4.782721 8.096306 4.708525 3.828714 2.147404 3.402664 4.915717 1.090166 2.528744 2.167261 4.325794 0.000000 7.921579 6.107789 6.137551 9.093103 5.458564 3.390190 3.393690 2.166363 4.333236 2.158135 4.330580 1.091944 2.520892 2.513064 0.000000 4.195411 2.517298 2.532757 5.401205 1.607852 1.344311 1.340510 2.379236 2.056168 2.379598 2.055385 2.761239 3.356683 3.355100 3.853168 0.000000 3.465961 2.227244 2.232940 4.579481 1.231473 3.014247 3.119481 4.246625 2.994040 4.335578 3.191418 4.795990 5.024977 5.156154 5.855231 2.270361 0.000000 5.824190 5.477134 3.653984 6.769553 4.009338 5.247899 3.712470 5.881905 5.826436 4.534468 3.125147 5.573336 6.853915 4.651834 6.379592 4.176559 3.498317 0.000000 5.350830 5.145806 3.632383 6.200685 3.858868 5.498058 4.444624 6.365290 5.821578 5.468436 3.941941 6.354785 7.262982 5.793754 7.254181 4.493631 3.051055 1.443365 0.000000 5.853663 6.003857 4.338316 6.547569 4.777398 6.573284 5.423559 7.454851 6.872152 6.447602 4.800167 7.401217 8.362180 6.680057 8.284109 5.526129 4.008367 2.091369 1.101571 0.000000 5.896287 5.328069 4.300296 6.784051 4.153156 5.471320 4.781016 6.282434 5.713707 5.690521 4.505646 6.383978 7.073895 6.099938 7.242802 4.684479 3.119192 2.089647 1.098570 1.782635 0.000000 4.267604 4.213035 2.766361 5.114223 3.026554 5.022835 4.155666 6.064912 5.225186 5.360669 3.657791 6.212757 6.961487 5.822834 7.200840 3.976400 2.287109 2.120975 1.104916 1.790893 1.786779 0.000000 6.234296 5.360201 3.945581 7.310283 3.907400 4.442037 3.006171 4.836865 5.147567 3.534592 2.774410 4.441238 5.768505 3.687600 5.169158 3.575132 3.448507 1.375185 2.435949 3.307419 2.583642 2.959363 0.000000 6.561671 5.391713 4.461120 7.659928 4.073981 4.333552 3.463171 4.697902 4.921086 3.901396 3.511023 4.503573 5.497304 4.224151 5.200664 3.733807 3.377613 2.105316 2.642568 3.573759 2.316212 3.188397 1.092352 0.000000 6.941179 6.067764 4.543713 8.024692 4.611053 4.804695 3.087944 4.935696 5.661182 3.239240 2.861438 4.237352 5.875654 3.083804 4.798398 3.984929 4.355540 2.101940 3.405348 4.146195 3.621699 3.945227 1.094067 1.874706 0.000000 5.742810 5.861827 3.553391 6.581919 4.396130 5.834790 3.909762 6.464453 6.484802 4.750589 3.005187 5.996057 7.513998 4.667077 6.786054 4.598240 4.232036 1.443962 2.437821 2.677178 3.372428 2.780423 2.425531 3.402003 2.661238 0.000000 6.535223 6.515178 4.229294 7.408066 5.027172 6.086894 3.953667 6.501526 6.873554 4.503889 3.083436 5.807928 7.555964 4.176505 6.465239 4.904788 4.977795 2.091471 3.370968 3.639602 4.168071 3.797277 2.583165 3.647670 2.339747 1.099900 0.000000 6.165037 6.591702 4.232427 6.857338 5.188723 6.841142 4.983511 7.531826 7.421116 5.850808 4.051651 7.095093 8.573783 5.737433 7.882255 5.592011 4.937868 2.094676 2.658748 2.422839 3.645510 3.084658 3.310716 4.176826 3.582365 1.101211 1.780964 0.000000 4.796020 5.119622 2.638508 5.622118 3.723271 5.385114 3.471343 6.134993 5.988236 4.499877 2.452656 5.760590 7.204487 4.531027 6.632548 4.067924 3.813749 2.114096 2.791770 3.145785 3.789671 2.682803 2.921566 3.873468 3.223198 1.107135 1.798224 1.791821 0.000000 1.504903 2.860965 1.267741 2.380639 2.384240 4.732394 4.014140 5.937094 4.806861 5.367352 3.475436 6.206275 6.836079 5.923264 7.262844 3.625481 3.068966 4.609053 4.366155 4.859828 5.094514 3.378639 5.107583 5.620595 5.725945 4.333740 5.085780 4.782534 3.334938 0.000000 2.203908 3.955985 2.078697 2.606929 3.425383 5.720983 4.695689 6.854822 5.873618 6.001061 3.964095 6.975641 7.796227 6.399840 7.996164 4.542094 4.028617 4.886457 4.706115 4.991805 5.581485 3.811864 5.577956 6.224593 6.113052 4.310783 5.039383 4.569330 3.272921 1.105753 0.000000 1.502871 1.267198 2.868135 2.384504 2.386767 4.048855 4.677985 5.380504 3.555776 5.884647 4.731265 6.184373 5.960779 6.762293 7.237805 3.616679 3.069972 6.127724 5.664986 6.364256 5.972843 4.617882 6.243630 6.370766 6.972509 6.328719 7.063481 6.918574 5.473478 2.539670 3.509350 0.000000 2.204660 2.079010 3.962883 2.617952 3.426841 4.728829 5.651381 6.007685 4.057753 6.780142 5.780600 6.937298 6.437708 7.694649 7.951950 4.526529 4.029467 7.205889 6.676298 7.347847 6.919964 5.620685 7.299176 7.362089 8.035556 7.427936 8.168049 7.992906 6.566277 3.510959 4.370133 1.105585 0.000000 C11H16BN4O(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 0 214.95489999999995 AuxInfo=1/0/N:12,8,10,6,7,30,32,1,5,3,2,16,4;23,19,26,18/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,10.2,11.2,13.1;1.3/rA:33nC3N2N2O1B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3H/rB:;;s1;s2s3;;;s6;s6;s7;s7;s8s10;s8;s10;s12;s5s6s7;s5;;s18;s19;s19;s19;s18;s23;s23;s18;s26;s26;s26;s1s3;s30;s1s2;s32;/rC:3.4355,-.2717,-.2843;1.7203,-1.5856,.8484;1.1312,.4737,-.6227;4.6127,-.0754,-.4888;.7435,-.4931,.4772;-1.0057,-2.3339,.6886;-1.4673,-.6123,-.8111;-2.2278,-2.9324,.4412;-.2593,-2.74,1.3734;-2.7035,-1.1728,-1.1205;-1.0785,.2879,-1.2832;-3.0932,-2.3431,-.4851;-2.4912,-3.8535,.9612;-3.3455,-.6786,-1.85;-4.0599,-2.7998,-.7072;-.6409,-1.1998,.0659;.4906,.1561,1.4927;-1.4046,2.8916,.4141;-.3761,3.0803,1.409;-.0375,4.1285,1.4015;-.7769,2.8555,2.4069;.4976,2.428,1.2298;-2.3426,1.9009,.5869;-2.5583,1.6043,1.6159;-3.1623,1.8794,-.1374;-1.0373,3.2719,-.9296;-1.9219,3.2386,-1.5825;-.647,4.3016,-.937;-.2591,2.5989,-1.3385;2.363,.5852,-.9008;2.7338,1.311,-1.648;2.9379,-1.4301,.5338;3.7182,-2.16,.8179; 0.5048388 0.3738638 0.2442406 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= 845 845 845 845 845 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -747.482901049704 -747.670716919836 -0.187815870131 -747.865238673635 -0.194521753800 -747.865507953889 -0.000269280254 -747.865557598614 -0.000049644725 -747.865578416105 -0.000020817490 -747.865579384908 -0.000000968804 -747.865579756491 -0.000000371583 -747.865579822172 -0.000000065681 -747.865579840892 -0.000000018720 -747.865579846627 -0.000000005736 -747.865579848281 -0.000000001654 -747.865579848811 -0.000000000529 -747.865579848978 -0.000000000167 -747.865579849132 -0.000000000154 -747.865579849156 -0.000000000024 -747.865579849 16 0.7551 7.439113780841e+02 -4.047533885358e+03 1.402408587941e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571393874 LenY= 1570667118 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. 0.7551 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 C N N O B C C C H C H C H H H N H N C H H H C H H C H H H C H C H 13 14 14 17 11 13 13 13 1 13 1 13 1 1 1 14 1 14 13 1 1 1 13 1 1 13 1 1 1 13 1 13 1 -0.00004 -0.00020 0.00286 0.00003 0.00046 -0.00174 0.00810 0.00130 0.00010 0.00156 0.00126 -0.00097 -0.00039 -0.00026 -0.00002 0.00445 -0.00005 0.04336 -0.00649 0.00203 0.00087 0.00649 0.08525 -0.00605 -0.00392 -0.00203 0.00133 0.00094 0.00644 -0.00008 -0.00001 0.00009 -0.00002 -0.04972 -0.06402 0.92494 -0.01530 0.65613 -1.95661 9.10221 1.46338 0.45088 1.75099 5.61225 -1.09537 -1.72681 -1.16949 -0.10228 1.43761 -0.23938 14.01062 -7.29438 9.08324 3.89284 28.98917 95.83850 -27.04928 -17.50946 -2.27729 5.93535 4.18441 28.78686 -0.08686 -0.04465 0.09861 -0.08998 -0.01774 -0.02284 0.33004 -0.00546 0.23413 -0.69817 3.24790 0.52217 0.16089 0.62480 2.00259 -0.39086 -0.61617 -0.41730 -0.03649 0.51298 -0.08542 4.99934 -2.60282 3.24113 1.38906 10.34406 34.19756 -9.65186 -6.24781 -0.81259 2.11788 1.49310 10.27187 -0.03099 -0.01593 0.03519 -0.03211 -0.01659 -0.02136 0.30853 -0.00510 0.21886 -0.65266 3.03617 0.48813 0.15040 0.58407 1.87204 -0.36538 -0.57600 -0.39010 -0.03412 0.47954 -0.07985 4.67344 -2.43314 3.02984 1.29851 9.66975 31.96828 -9.02267 -5.84053 -0.75962 1.97982 1.39577 9.60226 -0.02897 -0.01489 0.03289 -0.03001 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 0.001115 0.001817 0.003608 0.000343 0.002038 0.000664 0.001108 -0.008094 -0.000467 -0.008897 -0.004842 -0.002478 -0.001947 -0.002135 -0.000264 -0.015186 0.002625 -0.103662 0.003823 0.002738 -0.002140 0.008249 -0.109047 -0.034566 0.014182 -0.010409 -0.007044 -0.002896 0.000346 0.001901 0.001388 -0.000032 0.000451 -0.000570 0.001501 -0.000582 -0.001219 -0.000008 0.003656 -0.001194 0.000644 0.001662 0.003757 0.003208 0.004147 0.002729 0.000664 0.001397 -0.003255 0.000084 0.440082 -0.005773 -0.000193 -0.004704 -0.005110 0.396112 -0.007553 -0.018641 -0.004856 -0.002752 0.002085 -0.005004 -0.000671 -0.000863 -0.000227 -0.000012 -0.000545 -0.003319 -0.003026 0.000876 -0.002030 -0.004320 0.000086 0.007450 -0.001195 0.005140 0.001634 -0.001668 -0.000782 0.001471 -0.001133 0.018441 -0.002709 -0.336420 0.001950 -0.002545 0.006844 -0.003139 -0.287065 0.042120 0.004459 0.015265 0.009797 0.000811 0.004659 -0.001230 -0.000525 0.000259 -0.000439 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 -0.000592 -0.001698 -0.003287 -0.000170 -0.003081 0.002727 0.006067 -0.009226 -0.000688 -0.005000 -0.004518 -0.000065 0.000723 0.000872 0.001414 -0.030598 -0.003681 -0.484059 0.007052 0.006767 0.002093 0.001586 -0.478603 -0.017530 -0.016472 0.007093 0.000118 0.004486 0.002385 -0.000656 -0.000355 -0.000557 -0.000655 -0.000174 0.000275 -0.002116 0.000166 -0.000208 0.003257 0.001195 -0.013215 0.000271 -0.007505 -0.005735 0.000080 -0.001172 0.002461 0.000239 -0.038344 0.002907 -0.126168 0.013754 0.005213 0.008075 0.005637 -0.174379 -0.022903 0.041568 -0.007437 0.000761 -0.004743 -0.007815 -0.000892 -0.001070 0.000639 0.000146 -0.000028 -0.001093 0.001598 0.000311 0.000886 -0.005686 -0.010936 0.016477 -0.000813 0.016414 0.008585 0.002457 -0.000877 0.002763 0.000584 0.043861 -0.001055 0.215687 0.001924 0.004819 0.003182 -0.000151 0.288980 -0.017819 0.018791 -0.010628 -0.006654 -0.007554 -0.002008 0.000222 0.000138 0.001203 -0.000043 0.3083 0.8923 0.3297 -0.0226 -0.3396 0.9403 0.951 -0.2973 -0.0845 -8.0E-4 -5.0E-4 0.0013 -0.105 -0.071 0.177 -0.038 -0.025 0.063 -0.035 -0.024 0.059 1 C 13 0.0187 0.2171 0.976 0.6985 0.6955 -0.1681 0.7153 -0.6849 0.1387 -0.0036 1.0E-4 0.0035 -0.137 0.002 0.135 -0.049 0.001 0.048 -0.046 0.001 0.045 2 N 14 0.1153 -0.3388 0.9338 0.535 0.8132 0.229 0.8369 -0.4732 -0.275 -0.0039 -0.0023 0.0062 -0.149 -0.088 0.238 -0.053 -0.032 0.085 -0.05 -0.03 0.079 3 N 14 0.1178 0.9816 -0.1502 0.9663 -0.1481 -0.2106 0.229 0.1203 0.966 -0.0013 3.0E-4 0.001 0.093 -0.024 -0.069 0.033 -0.009 -0.025 0.031 -0.008 -0.023 4 O 17 -0.3827 -0.6415 0.6648 0.4615 0.4906 0.7391 0.8003 -0.5897 -0.1083 -0.0028 -0.0016 0.0043 -0.473 -0.269 0.742 -0.169 -0.096 0.265 -0.158 -0.09 0.248 5 B 11 -0.3942 0.4444 0.8044 0.9005 0.0119 0.4347 0.1836 0.8958 -0.4048 -0.0091 0.0023 0.0068 -1.215 0.305 0.91 -0.434 0.109 0.325 -0.405 0.102 0.304 6 C 13 -0.3475 0.7142 0.6076 0.8763 0.0167 0.4814 0.3336 0.6998 -0.6317 -0.0135 0.0019 0.0116 -1.805 0.252 1.553 -0.644 0.09 0.554 -0.602 0.084 0.518 7 C 13 0.8559 -0.0369 0.5158 0.3192 0.8224 -0.4709 -0.4068 0.5677 0.7157 -0.0157 -0.0124 0.028 -2.101 -1.66 3.761 -0.75 -0.592 1.342 -0.701 -0.554 1.255 8 C 13 -0.1081 0.231 0.9669 0.955 0.2944 0.0364 -0.2763 0.9273 -0.2525 -0.0014 -7.0E-4 0.0021 -0.757 -0.357 1.114 -0.27 -0.127 0.398 -0.253 -0.119 0.372 9 H 1 0.61 -0.4505 0.6519 0.7464 0.6029 -0.2818 -0.2661 0.6584 0.704 -0.0132 -0.0101 0.0233 -1.775 -1.356 3.13 -0.633 -0.484 1.117 -0.592 -0.452 1.044 10 C 13 0.821 -0.0979 0.5624 0.4422 0.732 -0.5182 -0.361 0.6742 0.6443 -0.0082 -0.0056 0.0138 -4.392 -2.988 7.38 -1.567 -1.066 2.633 -1.465 -0.997 2.462 11 H 1 -0.5402 -0.2914 0.7895 0.8415 -0.1821 0.5086 -0.0044 0.9391 0.3436 -0.0026 -0.0024 0.005 -0.353 -0.324 0.677 -0.126 -0.116 0.242 -0.118 -0.108 0.226 12 C 13 0.8566 -0.031 0.5151 -0.4771 0.3326 0.8135 0.1965 0.9426 -0.2701 -0.0027 -5.0E-4 0.0031 -1.429 -0.242 1.671 -0.51 -0.086 0.596 -0.477 -0.081 0.557 13 H 1 0.8424 0.1655 -0.5129 -0.4187 0.8001 -0.4296 0.3393 0.5766 0.7432 -0.0035 -0.0013 0.0047 -1.847 -0.681 2.528 -0.659 -0.243 0.902 -0.616 -0.227 0.843 14 H 1 0.2383 -0.3256 0.915 0.8414 -0.4013 -0.362 0.4851 0.8561 0.1783 -0.0013 -0.001 0.0023 -0.682 -0.555 1.238 -0.244 -0.198 0.442 -0.228 -0.185 0.413 15 H 1 0.8795 0.3788 0.2881 -0.1061 0.7462 -0.6573 -0.464 0.5475 0.6964 -0.0409 -0.0375 0.0785 -1.579 -1.448 3.026 -0.563 -0.517 1.08 -0.527 -0.483 1.009 16 N 14 -0.4827 -0.2102 0.8502 0.3801 0.8244 0.4195 0.789 -0.5256 0.318 -0.0041 -0.0021 0.0062 -2.187 -1.147 3.334 -0.78 -0.409 1.19 -0.729 -0.383 1.112 17 H 1 0.1011 -0.194 0.9758 0.8642 0.5031 0.0105 -0.4929 0.8422 0.2185 -0.3924 -0.387 0.7794 -15.133 -14.925 30.058 -5.4 -5.325 10.725 -5.048 -4.978 10.026 18 N 14 0.6643 -0.5076 -0.5487 0.1792 0.8208 -0.5424 0.7256 0.262 0.6362 -0.0129 -0.0055 0.0184 -1.734 -0.739 2.473 -0.619 -0.264 0.882 -0.578 -0.246 0.825 19 C 13 0.0458 -0.6475 0.7607 0.7231 -0.5039 -0.4725 0.6892 0.5717 0.4451 -0.0063 -0.0054 0.0117 -3.379 -2.873 6.252 -1.206 -1.025 2.231 -1.127 -0.958 2.085 20 H 1 0.8679 -0.1329 -0.4787 0.008 0.9672 -0.254 0.4967 0.2167 0.8404 -0.0069 -0.0055 0.0124 -3.689 -2.947 6.635 -1.316 -1.051 2.368 -1.23 -0.983 2.213 21 H 1 -0.3391 0.6502 0.6799 0.1833 0.7546 -0.6301 0.9227 0.089 0.3751 -0.0061 -0.0046 0.0107 -3.252 -2.453 5.705 -1.16 -0.875 2.036 -1.085 -0.818 1.903 22 H 1 0.8596 0.5106 0.0213 0.1352 -0.2674 0.954 -0.4928 0.8172 0.2989 -0.3976 -0.3928 0.7904 -53.358 -52.708 106.067 -19.04 -18.808 37.847 -17.798 -17.582 35.38 23 C 13 0.8437 0.4511 0.2912 -0.4951 0.8634 0.0972 -0.2076 -0.2261 0.9517 -0.0518 5.0E-4 0.0513 -27.661 0.264 27.397 -9.87 0.094 9.776 -9.227 0.088 9.139 24 H 1 0.5284 0.6051 -0.5955 -0.4044 0.7962 0.4501 0.7465 0.003 0.6654 -0.0515 3.0E-4 0.0512 -27.489 0.186 27.303 -9.809 0.066 9.742 -9.169 0.062 9.107 25 H 1 0.8297 -0.5582 0.0078 0.4814 0.7225 0.4962 -0.2826 -0.4079 0.8682 -0.0153 -0.0074 0.0227 -2.046 -0.997 3.043 -0.73 -0.356 1.086 -0.683 -0.332 1.015 26 C 13 0.9663 -0.222 -0.1303 0.2553 0.8913 0.3747 0.033 -0.3953 0.918 -0.0072 -0.0055 0.0127 -3.828 -2.943 6.771 -1.366 -1.05 2.416 -1.277 -0.982 2.258 27 H 1 0.5018 0.4117 0.7607 0.7653 -0.6212 -0.1686 0.4031 0.6668 -0.6268 -0.0064 -0.0055 0.0119 -3.418 -2.93 6.348 -1.219 -1.046 2.265 -1.14 -0.977 2.117 28 H 1 -0.6439 0.6882 -0.3343 0.4731 0.7015 0.533 -0.6013 -0.185 0.7773 -0.0063 -0.0049 0.0112 -3.34 -2.626 5.966 -1.192 -0.937 2.129 -1.114 -0.876 1.99 29 H 1 0.2422 -0.0706 0.9676 0.237 0.9714 0.0115 0.9408 -0.2266 -0.2521 -0.0015 -8.0E-4 0.0023 -0.197 -0.111 0.308 -0.07 -0.04 0.11 -0.066 -0.037 0.103 30 C 13 0.4238 0.1947 0.8846 0.0412 0.9715 -0.2336 0.9048 -0.1354 -0.4037 -0.001 -9.0E-4 0.0019 -0.538 -0.486 1.024 -0.192 -0.173 0.365 -0.179 -0.162 0.341 31 H 1 0.4614 0.672 -0.5793 0.8763 -0.4471 0.1793 0.1385 0.5903 0.7952 -0.0016 4.0E-4 0.0013 -0.221 0.051 0.169 -0.079 0.018 0.06 -0.074 0.017 0.057 32 C 13 PT7536.400S Wed Jul 3 14:25:30 2024 -19.23969 -14.51308 -14.45939 -14.41151 -14.40815 -10.36432 -10.36195 -10.36046 -10.34305 -10.32985 -10.32975 -10.32204 -10.31812 -10.30827 -10.30501 -10.29225 -6.83432 -1.14467 -1.10828 -1.04804 -1.01216 -0.96924 -0.94615 -0.90251 -0.81442 -0.80486 -0.77877 -0.77219 -0.75983 -0.70259 -0.68806 -0.67561 -0.64167 -0.61324 -0.59082 -0.58042 -0.57155 -0.56769 -0.56274 -0.55536 -0.54774 -0.54260 -0.53367 -0.51371 -0.50382 -0.49049 -0.48145 -0.47729 -0.47169 -0.46246 -0.45820 -0.45690 -0.44657 -0.40608 -0.39989 -0.39168 -0.37644 -0.37420 -0.36709 -0.34803 -0.27787 -0.21378 -0.00791 -0.00700 0.01873 0.06697 0.10043 0.11708 0.13125 0.14155 0.14737 0.14986 0.15549 0.16156 0.16697 0.16920 0.17613 0.17812 0.17967 0.18289 0.19321 0.19670 0.20304 0.21039 0.21953 0.22244 0.22951 0.24031 0.24754 0.25050 0.25351 0.26126 0.26872 0.27206 0.27927 0.28037 0.29390 0.29953 0.30726 0.30983 0.31832 0.32270 0.32514 0.33409 0.33626 0.34499 0.35750 0.35976 0.37096 0.37662 0.37976 0.38619 0.39362 0.39628 0.40518 0.40887 0.41191 0.41599 0.41964 0.42159 0.43073 0.43664 0.43815 0.44780 0.45279 0.45533 0.46151 0.47065 0.47223 0.47498 0.47782 0.48133 0.48615 0.49638 0.49882 0.50379 0.51040 0.52065 0.52356 0.53060 0.53213 0.53884 0.54178 0.54672 0.54819 0.55960 0.56300 0.56459 0.57009 0.57779 0.58775 0.59119 0.59628 0.60512 0.60799 0.60901 0.61885 0.62489 0.63349 0.64006 0.64665 0.65130 0.66803 0.67352 0.67958 0.68267 0.69200 0.69507 0.70793 0.71166 0.71332 0.72210 0.72850 0.73121 0.73943 0.74314 0.75882 0.76226 0.77135 0.78075 0.78863 0.79372 0.80628 0.81240 0.81443 0.81834 0.82889 0.83489 0.83859 0.84902 0.85801 0.87133 0.87839 0.88086 0.89493 0.89856 0.90595 0.91357 0.92099 0.92784 0.93528 0.94933 0.95515 0.96318 0.97504 0.98301 0.99501 0.99885 1.00688 1.01175 1.01305 1.02906 1.03268 1.04013 1.04475 1.04851 1.05567 1.06055 1.06494 1.08006 1.08519 1.08938 1.09505 1.11074 1.11767 1.12078 1.12844 1.13833 1.14209 1.14793 1.15684 1.16156 1.17205 1.17519 1.19020 1.19512 1.20332 1.20915 1.22069 1.22707 1.23377 1.24518 1.26043 1.26692 1.27251 1.28209 1.28990 1.29345 1.30120 1.31083 1.31870 1.33004 1.33224 1.34855 1.34984 1.35358 1.36200 1.36815 1.37289 1.37396 1.38680 1.39350 1.40576 1.41207 1.41761 1.42277 1.42615 1.43909 1.44835 1.45394 1.46511 1.47658 1.47950 1.49066 1.49874 1.50977 1.51410 1.52310 1.53435 1.53715 1.54322 1.54890 1.56056 1.56281 1.57397 1.57730 1.58687 1.59669 1.60679 1.60845 1.61966 1.62899 1.63280 1.64351 1.65710 1.66295 1.67176 1.67606 1.68681 1.69754 1.70911 1.71091 1.72044 1.72467 1.72883 1.73159 1.74873 1.75147 1.75945 1.76518 1.78133 1.78520 1.79394 1.81041 1.82046 1.82850 1.83174 1.84038 1.84913 1.85268 1.86910 1.87188 1.88035 1.89257 1.90118 1.90521 1.92157 1.93585 1.94604 1.95647 1.97105 1.97697 2.00165 2.00825 2.01774 2.04330 2.04754 2.05890 2.07463 2.09009 2.10160 2.10716 2.11611 2.13790 2.14287 2.15837 2.17473 2.18563 2.20007 2.20737 2.23109 2.24558 2.27352 2.28884 2.31440 2.33273 2.33896 2.36443 2.37403 2.39124 2.39504 2.40568 2.40683 2.41957 2.42197 2.43515 2.45775 2.46610 2.47560 2.48937 2.49688 2.53283 2.54567 2.55819 2.56272 2.57654 2.59330 2.60011 2.61194 2.62218 2.64314 2.64672 2.65426 2.66246 2.67390 2.68579 2.70305 2.70976 2.71933 2.72758 2.72886 2.73404 2.73982 2.75077 2.75880 2.77619 2.78841 2.79180 2.80781 2.81687 2.82223 2.82842 2.84764 2.86565 2.87397 2.87983 2.88353 2.89223 2.89744 2.90631 2.91505 2.91814 2.93340 2.93850 2.95265 2.96878 2.97378 2.98061 2.98832 2.99302 2.99838 3.00765 3.01038 3.01961 3.02397 3.02604 3.03683 3.04291 3.04635 3.05621 3.06096 3.07031 3.08334 3.08766 3.09636 3.10065 3.10528 3.10852 3.11023 3.12998 3.13805 3.14281 3.15909 3.16351 3.17168 3.17872 3.18207 3.18984 3.19100 3.20000 3.21261 3.21819 3.22913 3.23324 3.24361 3.24389 3.24899 3.25380 3.25675 3.27417 3.28547 3.29141 3.29819 3.30669 3.31682 3.32153 3.33282 3.33873 3.35524 3.36934 3.37662 3.38468 3.38652 3.40278 3.40768 3.42252 3.42452 3.43560 3.44433 3.44831 3.45764 3.46827 3.46982 3.48584 3.48846 3.49763 3.50478 3.51285 3.52501 3.53438 3.53882 3.54656 3.55479 3.56343 3.57135 3.57167 3.57444 3.58523 3.59049 3.59264 3.59880 3.62223 3.63533 3.63659 3.64340 3.65143 3.67052 3.67163 3.68252 3.69142 3.69582 3.70692 3.71698 3.72318 3.73464 3.73893 3.75177 3.76036 3.76370 3.77111 3.78212 3.79691 3.80675 3.83340 3.83865 3.84633 3.85282 3.86492 3.86738 3.87382 3.87647 3.88767 3.88889 3.89532 3.89738 3.90749 3.92380 3.93286 3.93791 3.94205 3.94913 3.95856 3.96681 3.97729 3.98562 3.99097 3.99911 4.00150 4.01261 4.02271 4.03039 4.04153 4.05621 4.06321 4.07337 4.08351 4.08941 4.09593 4.10180 4.11465 4.12538 4.13694 4.14308 4.15569 4.15881 4.17211 4.18770 4.20202 4.20852 4.21646 4.22024 4.22211 4.23173 4.23674 4.25058 4.26104 4.26985 4.27612 4.28035 4.29010 4.29332 4.30693 4.32171 4.32244 4.34163 4.34882 4.36074 4.36429 4.37238 4.38048 4.38932 4.39726 4.40922 4.42335 4.43850 4.43944 4.46534 4.47980 4.48159 4.48951 4.50046 4.50743 4.51806 4.54595 4.56476 4.59574 4.61460 4.62729 4.63657 4.65536 4.67030 4.68117 4.69080 4.69284 4.70508 4.71070 4.74186 4.76099 4.77047 4.77980 4.78639 4.79076 4.79402 4.80040 4.81836 4.82671 4.85490 4.87873 4.89457 4.90256 4.91534 4.92466 4.94407 4.95995 4.96700 4.98706 5.00023 5.00644 5.02680 5.03008 5.03836 5.04439 5.04688 5.07405 5.08185 5.09211 5.09629 5.10151 5.11104 5.11391 5.12891 5.14768 5.15243 5.15363 5.16607 5.20130 5.21223 5.23289 5.23806 5.24242 5.24623 5.25485 5.26392 5.27381 5.27725 5.28198 5.30031 5.30822 5.31376 5.32582 5.33499 5.34018 5.34907 5.36835 5.37294 5.38264 5.39167 5.40137 5.40326 5.41716 5.42266 5.42661 5.44536 5.45668 5.47017 5.48242 5.49842 5.50653 5.51942 5.52842 5.53461 5.54143 5.58877 5.59102 5.62761 5.63047 5.64146 5.67498 5.68485 5.69655 5.71435 5.72885 5.73289 5.73953 5.75127 5.75881 5.76771 5.78627 5.79687 5.81141 5.81883 5.84026 5.84539 5.95940 6.00932 6.05496 6.06268 6.07740 6.13561 6.14514 6.19043 6.19953 6.23281 6.24157 6.25963 6.30141 6.47709 6.58958 6.71187 6.81586 6.90781 6.95578 7.19814 7.21985 16.03798 23.05481 23.20412 23.22508 23.23355 23.26700 23.50144 23.50385 23.51581 23.69507 23.74836 23.87421 32.59905 32.69227 32.99922 33.03823 44.05715 -19.23969 -14.51248 -14.45373 -14.41148 -14.40816 -10.36432 -10.36204 -10.36057 -10.34305 -10.32963 -10.32946 -10.32204 -10.31810 -10.30842 -10.30525 -10.28419 -6.83430 -1.14466 -1.10739 -1.03500 -1.01213 -0.96922 -0.94543 -0.90221 -0.81300 -0.79174 -0.77860 -0.77161 -0.75952 -0.70255 -0.68751 -0.66191 -0.64152 -0.61288 -0.59025 -0.57984 -0.56692 -0.56223 -0.55799 -0.55121 -0.54455 -0.53808 -0.53305 -0.51328 -0.50372 -0.49009 -0.48076 -0.47587 -0.46848 -0.45904 -0.45633 -0.45386 -0.44552 -0.40381 -0.39957 -0.37775 -0.37574 -0.37270 -0.34822 -0.33637 -0.27769 -0.01029 -0.00720 0.01396 0.05873 0.06712 0.10106 0.11729 0.13146 0.14166 0.14790 0.14994 0.15584 0.16181 0.16899 0.16942 0.17804 0.17896 0.18107 0.18342 0.19354 0.19772 0.20415 0.21091 0.21981 0.22446 0.22988 0.24095 0.24770 0.25106 0.25542 0.26154 0.26924 0.27220 0.28024 0.28062 0.29441 0.29977 0.30798 0.30999 0.31842 0.32299 0.32561 0.33553 0.34083 0.34545 0.35790 0.36197 0.37115 0.37718 0.38045 0.38641 0.39425 0.39720 0.40616 0.40951 0.41493 0.41651 0.42110 0.42256 0.43167 0.43682 0.43980 0.45044 0.45386 0.45637 0.46265 0.47143 0.47360 0.47711 0.47826 0.48195 0.48664 0.49670 0.50075 0.50500 0.51073 0.52097 0.52464 0.53156 0.53257 0.54015 0.54244 0.54813 0.54954 0.56106 0.56396 0.56520 0.57399 0.58055 0.58936 0.59475 0.59737 0.60664 0.60822 0.61089 0.62098 0.62554 0.63419 0.64109 0.64741 0.65276 0.66856 0.67366 0.68061 0.68319 0.69229 0.69593 0.70828 0.71198 0.71437 0.72219 0.72876 0.73164 0.74020 0.74425 0.75908 0.76310 0.77237 0.78262 0.78946 0.79527 0.80718 0.81274 0.81555 0.81884 0.82982 0.83534 0.83956 0.84922 0.85805 0.87263 0.88000 0.88198 0.89520 0.89875 0.90828 0.91495 0.92119 0.92822 0.93575 0.95008 0.95533 0.96416 0.97560 0.98377 0.99597 0.99975 1.00714 1.01283 1.01702 1.02982 1.03314 1.04043 1.04655 1.04925 1.05726 1.06154 1.06642 1.08057 1.08629 1.08967 1.09538 1.11132 1.11827 1.12140 1.12879 1.13884 1.14238 1.14861 1.15774 1.16243 1.17518 1.17642 1.19116 1.19616 1.20491 1.20983 1.22311 1.22736 1.23476 1.24601 1.26182 1.26867 1.27406 1.28316 1.29066 1.29638 1.30351 1.31165 1.32037 1.33147 1.33470 1.35075 1.35147 1.35464 1.36287 1.37020 1.37360 1.37567 1.38817 1.39470 1.40690 1.41273 1.41865 1.42313 1.42683 1.44034 1.44879 1.45441 1.46612 1.47865 1.48072 1.49174 1.50002 1.51074 1.51561 1.52419 1.53552 1.53796 1.54540 1.54971 1.56164 1.56329 1.57457 1.57834 1.58771 1.59764 1.60696 1.60869 1.62082 1.63136 1.63430 1.65113 1.65819 1.66340 1.67199 1.67709 1.68717 1.69808 1.71035 1.71391 1.72190 1.72544 1.73060 1.73248 1.75013 1.75238 1.76026 1.76595 1.78261 1.79009 1.79473 1.81134 1.82121 1.82912 1.83340 1.84125 1.84922 1.85335 1.87124 1.87337 1.88346 1.89445 1.90255 1.90865 1.92684 1.94149 1.95152 1.96547 1.97354 1.97842 2.00473 2.00879 2.02098 2.04489 2.05030 2.05988 2.07734 2.09062 2.10180 2.10833 2.11834 2.14077 2.14367 2.15926 2.17755 2.18836 2.20084 2.20833 2.23206 2.24732 2.27412 2.28927 2.31504 2.33301 2.33949 2.36670 2.37505 2.39358 2.39735 2.40629 2.40708 2.42004 2.42214 2.43536 2.45787 2.46664 2.47600 2.49053 2.49829 2.53310 2.54608 2.55958 2.56611 2.57714 2.59530 2.60281 2.61354 2.62711 2.64432 2.65047 2.65636 2.66335 2.67466 2.68747 2.70382 2.71300 2.72062 2.72857 2.72999 2.73679 2.74217 2.75160 2.76096 2.77689 2.78949 2.79438 2.80872 2.82013 2.82386 2.82898 2.84833 2.86603 2.87624 2.88062 2.88459 2.89434 2.90181 2.90902 2.91621 2.92011 2.93508 2.94283 2.95801 2.97011 2.97776 2.98311 2.99084 2.99413 3.00136 3.00857 3.01460 3.02354 3.02496 3.03120 3.03949 3.04371 3.05153 3.05935 3.06254 3.07529 3.08423 3.08860 3.09805 3.10366 3.10682 3.11051 3.11119 3.13168 3.13930 3.14445 3.16196 3.16538 3.17200 3.18222 3.18303 3.19154 3.19191 3.20101 3.21468 3.22269 3.22953 3.23602 3.24423 3.24525 3.25025 3.25487 3.25751 3.27664 3.28643 3.29531 3.30068 3.30749 3.31991 3.32253 3.33354 3.34299 3.36037 3.36973 3.38082 3.38647 3.38759 3.40477 3.41026 3.42457 3.42835 3.43677 3.44561 3.44954 3.45952 3.46915 3.47326 3.48833 3.48943 3.50072 3.50828 3.51443 3.52722 3.53577 3.54147 3.54754 3.55823 3.56384 3.57214 3.57283 3.57528 3.58651 3.59273 3.59654 3.60045 3.62393 3.63610 3.63752 3.64477 3.65377 3.67149 3.67223 3.68416 3.69296 3.69913 3.70887 3.72153 3.72401 3.73502 3.73985 3.75236 3.76126 3.76620 3.77303 3.78459 3.79957 3.80877 3.83548 3.84049 3.84702 3.85487 3.86711 3.87154 3.87576 3.87812 3.88819 3.88942 3.89575 3.89825 3.90904 3.92569 3.93554 3.94029 3.94374 3.95127 3.96070 3.96771 3.97822 3.98612 3.99189 3.99951 4.00487 4.01438 4.02380 4.03166 4.04248 4.05728 4.06507 4.07437 4.08409 4.09085 4.09763 4.10282 4.11766 4.12663 4.13948 4.14367 4.15599 4.16008 4.17278 4.18931 4.20313 4.20980 4.21674 4.22152 4.22299 4.23283 4.23756 4.25184 4.26202 4.27078 4.27724 4.28170 4.29091 4.29392 4.30759 4.32270 4.32435 4.34239 4.34964 4.36170 4.36505 4.37484 4.38093 4.39045 4.39799 4.41149 4.42379 4.43906 4.43980 4.46630 4.48033 4.48222 4.48996 4.50457 4.50780 4.51901 4.54613 4.56541 4.59596 4.61648 4.62801 4.63701 4.65579 4.67267 4.68181 4.69161 4.70056 4.70576 4.71133 4.74420 4.76490 4.77153 4.78097 4.78846 4.79429 4.79603 4.80181 4.81867 4.82695 4.85505 4.87913 4.89520 4.90427 4.91644 4.92605 4.94966 4.96136 4.96717 4.98751 5.00077 5.01574 5.03007 5.03559 5.04061 5.04517 5.04999 5.07556 5.08354 5.09443 5.09795 5.10282 5.11536 5.11741 5.13039 5.14932 5.15624 5.15847 5.16729 5.20186 5.21320 5.23511 5.24095 5.24300 5.24755 5.25670 5.26409 5.27494 5.27756 5.28290 5.30169 5.31160 5.31629 5.32788 5.33616 5.34264 5.35309 5.36953 5.37664 5.38415 5.39278 5.40363 5.40647 5.41838 5.42417 5.42982 5.44679 5.45703 5.47452 5.48782 5.49890 5.50763 5.51992 5.53030 5.53714 5.54896 5.58980 5.59731 5.62961 5.63610 5.64637 5.67644 5.68848 5.69886 5.71559 5.73390 5.73522 5.73997 5.75142 5.76080 5.76980 5.78718 5.79749 5.81226 5.82158 5.84073 5.84591 5.95945 6.01665 6.05632 6.06695 6.07836 6.13965 6.14537 6.19089 6.20560 6.23303 6.24187 6.25965 6.30177 6.47711 6.58959 6.71189 6.81601 6.90783 6.95579 7.19814 7.21985 16.03799 23.05502 23.20439 23.22509 23.23357 23.26701 23.50281 23.50647 23.52427 23.69503 23.74816 23.87432 32.59906 32.69228 33.00435 33.04015 44.05716 2-A. -6.8155 -1.3432 -0.9429 7.0103 -112.3492 -90.2043 -99.4195 10.1063 5.3139 -1.5307 -11.6915 10.4534 1.2382 10.1063 5.3139 -1.5307 -134.9897 -6.4180 -4.6695 -12.3774 -36.1072 -5.2258 -5.2812 8.3842 4.2000 6.7604 -3667.7342 -2313.9123 -524.9396 91.8638 140.2128 119.0541 -51.1526 -13.2766 4.5379 -870.8803 -597.0092 -482.2590 -8.0818 -4.2961 0.7341 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 BPR 2024-07-03T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-747.8655798 S2=0.755118 S2-1=0. S2A=0.750018 RMSD=6.470e-09 Dipole=2.5353565,-0.9415645,0.5406299 Quadrupole=-10.8364674,9.7970269,1.0394405,-3.0451507,4.8459008,-1.3275859 PG=C01 [X(C11H16B1N4O1)] 0 -2.8076521004 0.3351689693 0.1356733246 0 -1.3808077827 -1.4672966813 -0.6806928604 0 -0.4013817413 0.6858565654 0.3947463252 0 -3.9248072274 0.7837705738 0.2657765751 0 -0.211991861 -0.5270906069 -0.4928511823 0 1.1551401967 -2.6691535749 -0.3048718432 0 1.9455619343 -0.8121397936 0.858178945 0 2.2434402621 -3.4280885665 0.0854912339 0 0.3403325522 -3.050496747 -0.922664434 0 3.0554353825 -1.525365707 1.3027123534 0 1.7378577045 0.2178547229 1.141807548 0 3.2116298711 -2.8467961724 0.9094824628 0 2.3237364347 -4.4638184823 -0.2448407247 0 3.7847336087 -1.0311393849 1.9448386419 0 4.0759007297 -3.4259943374 1.2410055159 0 1.0164521317 -1.3896427371 0.0834444551 0 0.1518505072 -0.1411680086 -1.6042500208 0 2.5389326195 2.344593492 -1.0033748745 0 1.5575318253 2.5306284148 -2.045269762 0 1.4237469409 3.6058050142 -2.2441534024 0 1.9011228298 2.0498227304 -2.9713517232 0 0.5774375485 2.0997093945 -1.7722072115 0 3.2709545845 1.1812267694 -0.9603056536 0 3.4189394808 0.6598827767 -1.9087433733 0 4.0769720545 1.1441160502 -0.2214276242 0 2.2601951758 3.0346356872 0.2340313584 0 3.1271614188 2.9605174114 0.9068281826 0 2.0720731337 4.101632154 0.037069417 0 1.3715463684 2.6093465948 0.739185614 0 -1.5876932638 1.0769075666 0.6113383321 0 -1.8088165552 1.9875918155 1.1982352259 0 -2.5445703621 -1.0295907258 -0.4360263563 0 -3.4510227023 -1.6407716073 -0.6007080846