Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 65 66 272 (5D, 7F) def2SVP 78 78 C1[X(C6H16BINSi3)] C1[X(C6H16BINSi3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 308.04286999999994 0 2 AuxInfo=1/0/N:19,18,20,17,21,22,28;14,1,2,6,10/E:(2,3)(4,5);(3,4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3C3C3C3C3C3HHHHHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;s22;/rC:-1.3221,-.014,-.0214;-1.6041,-1.6885,.6482;-2.4918,-1.5286,1.8341;-2.3095,-2.452,-.411;-.3039,-2.2776,1.03;-2.7057,.5284,-1.088;-3.9596,.2683,-.3264;-2.5323,1.9828,-1.3156;-2.6855,-.2679,-2.3342;-1.0273,1.2383,1.2861;-.2931,.6022,2.4021;-.3591,2.4119,.687;-2.3989,1.6072,1.7445;-.0941,-.1463,-1.1148;-.1847,-1.249,-1.6236;-.2034,.7789,-1.9002;5.963,-.4229,1.8649;7.1641,-.437,2.5746;7.6662,.7445,3.1197;6.9677,1.9411,2.9541;5.7672,1.9552,2.2441;5.2646,.7731,1.6998;5.5672,-1.3547,1.4356;7.7142,-1.3803,2.7052;8.6126,.7333,3.6796;7.3638,2.8726,3.3838;5.2165,2.8982,2.1134;3.4565,.7943,.6319; /usr/local/CompChem/Gaussian/g16/g16 Output=NSiH3_BH2_a_PhI.log chk=NSiH3_BH2_a_PhI.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 14 28 1 1 1 28 1 1 1 28 1 1 1 11 1 1 12 12 12 12 12 12 1 1 1 1 1 127 14.0030740 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 2 0 1 1 1 0 1 1 1 0 1 1 1 3 1 1 0 0 0 0 0 0 1 1 1 1 1 5 -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 1 1 1 1 2 2 2 6 6 6 10 10 10 11 12 14 14 14 17 17 17 18 18 19 19 20 20 21 21 22 2 6 10 14 3 4 5 7 8 9 11 12 13 28 28 15 16 28 18 22 23 19 24 20 25 21 26 22 27 28 1.8254 1.8293 1.8343 1.6494 1.49 1.484 1.4776 1.4899 1.4823 1.479 1.4796 1.4774 1.4925 4.1509 4.1447 1.2178 1.2185 4.0673 1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.0997 1.3948 1.0997 1.3951 1.0998 2.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 10 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 11 11 12 10 10 1 1 1 15 15 16 18 18 22 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 11 11 11 12 12 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 11 12 14 14 14 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 28 28 28 28 28 6 10 14 10 14 14 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 28 28 15 16 28 16 28 28 22 23 23 19 24 24 20 25 25 21 26 26 22 27 27 21 28 28 12 14 22 14 22 111.6549 112.9331 106.5357 109.5555 101.5592 114.0544 106.593 106.4747 108.9397 109.8869 111.1823 113.4239 106.662 106.9777 108.7421 110.3791 110.3784 113.4078 108.8979 109.0239 103.8871 115.0212 109.3037 110.1125 96.1235 96.4141 107.1102 107.4362 110.2836 114.297 116.9864 100.341 119.9985 119.9972 120.0043 120.0086 119.9808 120.0106 119.9942 120.0128 119.993 119.994 119.9811 120.0249 120.0047 120.0113 119.984 120.0 120.0 120.0 34.9955 51.9654 124.086 44.9517 142.1693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 14 14 28 28 22 22 11 11 -1 -2 176.0514 estimate D2E/DX2|estimate D2E/DX2 162.5708 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 2 2 6 6 6 10 10 10 1 12 13 1 11 13 10 10 10 10 10 10 1 1 15 15 16 16 22 22 23 23 18 18 23 23 17 17 24 24 18 18 25 25 19 19 26 26 20 20 27 27 17 17 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 10 10 10 10 10 11 11 11 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 12 12 12 28 28 28 28 28 28 28 28 28 28 28 28 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 28 28 28 28 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 15 16 28 15 16 28 15 16 28 28 28 28 28 28 28 12 14 22 11 14 22 11 12 11 12 11 12 19 24 19 24 21 28 21 28 20 25 20 25 21 26 21 26 22 27 22 27 17 28 17 28 11 12 11 12 -82.015 35.2602 157.9274 41.9738 159.249 -78.0838 167.939 -74.7858 47.8815 49.0542 167.1814 -69.9834 -76.8152 41.312 164.1472 162.2435 -79.6293 43.2059 34.2046 160.4264 -82.1911 159.3394 -74.4388 42.9437 -87.6176 38.6042 155.9867 32.5148 155.7404 -95.798 -84.4619 38.7638 147.2254 157.7998 -78.9746 29.487 80.0976 -42.5863 -167.0284 -79.922 42.6944 166.7106 22.4031 -40.8971 156.5321 -22.4516 62.3959 -98.2013 2.9089 -43.5765 -119.7877 -166.273 115.9982 69.5129 0.0323 179.9532 -179.9729 -0.052 0.0149 -179.9851 -179.9798 0.0202 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9995 -179.9563 0.0311 -0.0376 179.9624 179.975 -0.025 96.5623 138.72 -83.4377 -41.28 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 285 A 272 A 490 285 1053.5514675568 28 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 46 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00031 0.00149 0.00301 0.00328 0.00568 0.00639 0.00785 0.00823 0.01559 0.01618 0.02050 0.02151 0.02154 0.02155 0.02155 0.02156 0.02157 0.02162 0.02175 0.02301 0.02765 0.04282 0.05093 0.05257 0.05964 0.06469 0.06746 0.06811 0.06860 0.07600 0.07787 0.08598 0.09533 0.11389 0.12326 0.14980 0.15703 0.15812 0.15919 0.15976 0.15998 0.16000 0.16000 0.16005 0.16059 0.16091 0.16250 0.16670 0.17171 0.17327 0.17388 0.17604 0.17718 0.17746 0.17943 0.18939 0.20359 0.22003 0.22025 0.23201 0.23397 0.23655 0.23913 0.24256 0.24998 0.25607 0.33712 0.33719 0.33720 0.33727 0.38147 0.42122 0.42927 0.46439 0.46466 0.46545 0.46715 -3.20319449e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.42520 3.42520 3.46503 3.04119 2.81597 2.80217 2.79928 2.81600 2.79934 2.80222 2.79853 2.79846 2.84460 6.81926 6.84986 2.29170 2.29169 6.41191 2.63595 2.63845 2.06313 2.63432 2.06435 2.63436 2.06357 2.63589 2.06433 2.63843 2.06310 4.00413 1.99660 2.01087 1.87921 2.01076 1.87936 1.64186 1.88284 1.87118 1.88425 1.93132 1.92355 1.96741 1.88298 1.88423 1.87113 1.92345 1.93137 1.96741 1.92311 1.92344 1.80968 2.03500 1.87897 1.87882 1.64836 1.63709 1.98371 1.98355 2.27357 2.14758 1.50280 1.51323 2.08824 2.09518 2.09977 2.10114 2.08480 2.09725 2.08870 2.09722 2.09726 2.10114 2.09721 2.08484 2.08827 2.09515 2.09977 2.09889 2.09264 2.09166 0.71165 0.86628 2.31304 0.86358 2.31207 3.17933 3.12110 -1.08428 0.99627 3.12040 1.30555 -2.89708 -0.77295 3.11087 -1.09176 1.03237 1.08237 -3.12237 -0.99828 -1.30751 0.77093 2.89502 -3.11287 -1.03442 1.08967 0.81388 3.08386 -1.19274 -3.08563 -0.81564 1.19094 -1.13581 1.13418 3.14077 -0.20270 2.36870 -2.05091 -2.36372 0.20768 2.07126 1.85843 -1.85336 0.01022 1.53267 -0.67616 -2.78820 -1.53673 0.67193 2.78405 0.35762 -0.88740 2.27469 -0.35733 0.89459 -2.27685 0.46630 -0.48459 -1.59312 -2.54402 2.53519 1.58429 -0.00021 -3.14116 3.14052 -0.00042 0.00059 -3.14080 -3.14014 0.00165 -0.00025 -3.14124 3.14069 -0.00030 0.00034 -3.14068 3.14133 0.00030 0.00003 -3.14076 3.14106 0.00027 -0.00050 3.14089 3.14029 -0.00151 0.90159 1.88584 -2.23980 -1.25555 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00037 -0.00023 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00009 0.00000 0.00007 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00005 -0.00012 0.00002 -0.00019 -0.00007 0.00022 -0.00006 -0.00006 -0.00007 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00007 -0.00008 -0.00009 -0.00008 -0.00008 -0.00004 -0.00006 -0.00007 -0.00004 -0.00005 -0.00008 -0.00005 -0.00006 0.00019 0.00018 0.00015 0.00018 0.00016 0.00014 0.00018 0.00016 0.00014 0.00005 0.00000 0.00003 -0.00005 -0.00002 -0.00004 -0.00000 0.00002 -0.00019 0.00001 0.00005 0.00001 -0.00011 -0.00012 -0.00013 -0.00015 -0.00012 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00041 0.00031 0.00042 0.00032 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00024 -0.00016 -0.00001 -0.00000 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00005 -0.00002 0.00007 -0.00001 -0.00004 -0.00005 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00005 -0.00002 -0.00002 0.00005 -0.00007 -0.00000 -0.00000 -0.00004 0.00001 0.00000 -0.00005 0.00002 0.00008 -0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00004 -0.00002 -0.00010 0.00001 -0.00014 -0.00011 0.00011 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00007 -0.00007 -0.00007 -0.00010 -0.00011 -0.00008 -0.00011 -0.00011 -0.00009 -0.00001 -0.00002 0.00000 0.00013 0.00022 0.00020 0.00016 0.00025 0.00023 0.00008 0.00017 0.00015 -0.00006 -0.00000 -0.00014 -0.00013 -0.00008 -0.00022 -0.00009 -0.00003 -0.00017 0.00010 0.00005 0.00007 -0.00015 -0.00006 -0.00012 -0.00004 -0.00005 -0.00016 0.00004 -0.00001 0.00005 0.00016 0.00011 0.00010 0.00005 0.00008 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00006 0.00001 -0.00006 -0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00061 -0.00039 -0.00000 -0.00000 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00006 -0.00004 0.00007 -0.00001 -0.00006 -0.00005 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00004 0.00000 -0.00003 0.00006 -0.00008 -0.00002 0.00001 -0.00008 0.00000 -0.00001 -0.00014 0.00002 0.00015 -0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00007 0.00003 -0.00022 0.00003 -0.00033 -0.00018 0.00032 -0.00011 -0.00010 -0.00011 -0.00009 -0.00009 -0.00009 -0.00013 -0.00012 -0.00013 -0.00019 -0.00020 -0.00017 -0.00018 -0.00020 -0.00016 -0.00009 -0.00011 -0.00007 0.00005 0.00017 0.00014 0.00010 0.00022 0.00018 0.00001 0.00013 0.00009 0.00014 0.00017 0.00001 0.00005 0.00009 -0.00008 0.00009 0.00012 -0.00004 0.00015 0.00005 0.00010 -0.00020 -0.00008 -0.00016 -0.00004 -0.00003 -0.00035 0.00005 0.00003 0.00006 0.00006 -0.00001 -0.00003 -0.00010 -0.00004 -0.00011 -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 0.00000 -0.00001 0.00000 -0.00001 0.00042 0.00025 0.00043 0.00026 3.42520 3.42519 3.46505 3.04121 2.81596 2.80218 2.79928 2.81600 2.79934 2.80221 2.79853 2.79848 2.84460 6.81865 6.84948 2.29169 2.29169 6.41212 2.63595 2.63845 2.06314 2.63433 2.06435 2.63435 2.06358 2.63589 2.06433 2.63843 2.06311 4.00413 1.99667 2.01083 1.87929 2.01075 1.87931 1.64181 1.88284 1.87118 1.88425 1.93133 1.92355 1.96741 1.88298 1.88422 1.87115 1.92344 1.93134 1.96743 1.92315 1.92344 1.80965 2.03507 1.87889 1.87881 1.64837 1.63701 1.98371 1.98354 2.27343 2.14761 1.50295 1.51319 2.08824 2.09518 2.09977 2.10114 2.08480 2.09725 2.08870 2.09722 2.09726 2.10114 2.09721 2.08484 2.08827 2.09515 2.09976 2.09888 2.09264 2.09166 0.71172 0.86632 2.31283 0.86361 2.31174 3.17914 3.12142 -1.08439 0.99617 3.12029 1.30546 -2.89717 -0.77305 3.11074 -1.09189 1.03224 1.08218 -3.12257 -0.99845 -1.30770 0.77073 2.89486 -3.11296 -1.03453 1.08959 0.81393 3.08404 -1.19260 -3.08553 -0.81543 1.19113 -1.13580 1.13431 3.14086 -0.20256 2.36888 -2.05090 -2.36367 0.20777 2.07118 1.85852 -1.85323 0.01018 1.53282 -0.67611 -2.78811 -1.53693 0.67185 2.78389 0.35758 -0.88743 2.27434 -0.35728 0.89463 -2.27679 0.46636 -0.48461 -1.59315 -2.54412 2.53515 1.58418 -0.00021 -3.14116 3.14052 -0.00042 0.00059 -3.14079 -3.14015 0.00166 -0.00025 -3.14123 3.14069 -0.00029 0.00034 -3.14068 3.14132 0.00030 0.00003 -3.14076 3.14106 0.00027 -0.00050 3.14088 3.14029 -0.00151 0.90201 1.88609 -2.23937 -1.25529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.001477 0.000380 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.906963e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 6 6 6 10 10 10 11 12 14 14 14 17 17 17 18 18 19 19 20 20 21 21 22 2 6 10 14 3 4 5 7 8 9 11 12 13 28 28 15 16 28 18 22 23 19 24 20 25 21 26 22 27 28 1.8125 1.8125 1.8336 1.6093 1.4901 1.4828 1.4813 1.4902 1.4813 1.4829 1.4809 1.4809 1.5053 3.6086 3.6248 1.2127 1.2127 3.393 1.3949 1.3962 1.0918 1.394 1.0924 1.394 1.092 1.3949 1.0924 1.3962 1.0917 2.1189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 10 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 11 11 12 10 10 1 1 1 15 15 16 18 18 22 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 11 11 11 12 12 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 11 12 14 14 14 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 28 28 28 28 28 6 10 14 10 14 14 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 28 28 15 16 28 16 28 28 22 23 23 19 24 24 20 25 25 21 26 26 22 27 27 21 28 28 12 14 22 14 22 114.397 115.2146 107.671 115.208 107.6795 94.0716 107.8789 107.2109 107.9597 110.6566 110.2114 112.7242 107.8865 107.9585 107.2078 110.2056 110.6593 112.7244 110.1859 110.2051 103.6869 116.5971 107.6571 107.6486 94.4442 93.7982 113.658 113.6489 130.2661 123.0475 86.104 86.7017 119.6474 120.0448 120.3078 120.3863 119.45 120.1637 119.6738 120.1621 120.1641 120.3863 120.1612 119.4525 119.6488 120.0435 120.3077 120.2574 119.8995 119.8431 40.7744 49.6343 132.5277 49.4794 132.4721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 14 28 22 11 -1 182.162 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 2 2 6 6 6 10 10 10 1 12 13 1 11 13 10 10 10 10 10 10 1 1 15 15 16 16 22 22 23 23 18 18 23 23 17 17 24 24 18 18 25 25 19 19 26 26 20 20 27 27 17 17 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 10 10 10 10 10 11 11 11 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 12 12 12 28 28 28 28 28 28 28 28 28 28 28 28 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 28 28 28 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 15 16 28 15 16 28 15 16 28 28 28 28 28 28 28 12 14 22 11 14 22 11 12 11 12 11 12 19 24 19 24 21 28 21 28 20 25 20 25 21 26 21 26 22 27 22 27 17 28 17 28 11 12 11 -62.1249 57.0821 178.7857 74.8024 -165.9906 -44.2869 178.2396 -62.5533 59.1503 62.0152 -178.8988 -57.1974 -74.915 44.171 165.8724 -178.3541 -59.2681 62.4333 46.6317 176.6923 -68.3387 -176.7935 -46.7329 68.2361 -65.077 64.9837 179.9527 -11.6136 135.7168 -117.5083 -135.4311 11.8993 118.6742 106.4801 -106.1895 0.5854 87.8155 -38.7411 -159.7521 -88.0481 38.4989 159.5145 20.4903 -50.844 130.3302 -20.4735 51.2563 -130.4539 26.7171 -27.7652 -91.2792 -145.7615 145.2557 90.7733 -0.0121 -179.975 179.9386 -0.0243 0.0338 -179.9546 -179.9167 0.0948 -0.0145 -179.9796 179.9481 -0.0171 0.0196 -179.9478 179.9848 0.0174 0.0019 -179.9521 179.9695 0.0155 -0.0288 179.9597 179.9252 -0.0864 51.6576 108.0507 -128.3309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0181993123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.04286999999994 AuxInfo=1/0/N:19,18,20,17,21,22,28;14,1,2,6,10/E:(2,3)(4,5);(3,4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3C3C3C3C3C3HHHHHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;s22;/rC:-1.3221,-.014,-.0214;-1.6041,-1.6885,.6482;-2.4918,-1.5286,1.8341;-2.3095,-2.4521,-.411;-.3039,-2.2776,1.03;-2.7057,.5284,-1.088;-3.9595,.2683,-.3264;-2.5323,1.9828,-1.3156;-2.6855,-.2679,-2.3342;-1.0273,1.2383,1.2861;-.2931,.6022,2.4021;-.3591,2.4119,.687;-2.3989,1.6072,1.7445;-.0941,-.1463,-1.1148;-.1847,-1.249,-1.6236;-.2034,.7789,-1.9002;5.963,-.4229,1.8649;7.1641,-.437,2.5746;7.6662,.7445,3.1197;6.9677,1.9411,2.9541;5.7672,1.9552,2.2441;5.2646,.7731,1.6998;5.5672,-1.3547,1.4356;7.7142,-1.3803,2.7052;8.6126,.7334,3.6796;7.3638,2.8726,3.3839;5.2164,2.8982,2.1134;3.4565,.7943,.6319; 0.000000 1.825352 0.000000 2.665559 1.489956 0.000000 2.659088 1.484045 2.434476 0.000000 2.695543 1.477577 2.448302 2.475686 0.000000 1.829295 3.023673 3.579923 3.081930 4.257713 0.000000 2.670027 3.213559 3.170337 3.182774 4.656694 1.489900 0.000000 2.669650 4.265770 4.717258 4.531644 5.349664 1.482287 2.440303 0.000000 2.696753 3.475958 4.359127 2.934377 4.585706 1.479024 2.437618 2.475196 0.000000 1.834306 3.050561 3.178168 4.259423 3.598685 2.992874 3.484123 3.096494 4.257313 0.000000 2.704071 3.168988 3.114007 4.616047 3.190022 4.243485 4.582490 4.554333 5.377131 1.479610 0.000000 2.704463 4.285442 4.625113 5.354192 4.702377 3.493523 4.311056 2.986215 4.660575 1.477403 2.494214 0.000000 2.627985 3.563040 3.138427 4.596909 4.471124 3.046494 2.918397 3.086003 4.498233 1.492479 2.424201 2.434472 0.000000 1.649443 2.786826 4.044158 3.274038 3.030928 2.697444 3.966698 3.243178 2.866529 2.924350 3.601143 3.140189 4.069632 0.000000 2.320729 2.714564 4.166115 2.726192 2.848491 3.130713 4.270143 4.006335 2.778734 3.919553 4.432300 4.332609 4.940099 1.217839 0.000000 2.325938 3.813711 4.950392 4.134251 4.235377 2.642735 4.104427 2.686115 2.728541 3.322999 4.306899 3.063429 4.334788 1.218532 2.046744 0.000000 7.536456 7.768143 8.526854 8.816552 6.588800 9.207176 10.185158 9.384824 9.615300 7.208301 6.362295 7.028044 8.605675 6.756069 7.116701 7.324301 0.000000 8.884456 9.064175 9.745556 10.135240 7.845110 10.571683 11.517349 10.724318 11.006374 8.459691 7.531255 8.263086 9.814216 8.147295 8.502363 8.705331 1.395160 0.000000 9.551458 9.897799 10.488263 11.054295 8.776291 11.194980 12.135070 11.189960 11.744243 8.898459 7.992831 8.550061 10.195139 8.885193 9.386689 9.334381 2.416205 1.394712 0.000000 9.021991 9.589977 10.137794 10.802305 8.624217 10.578718 11.531037 10.415515 11.226317 8.197330 7.403825 7.683978 9.450262 8.413233 9.071371 8.737254 2.790065 2.416260 1.395427 0.000000 7.698555 8.376151 8.973029 9.576325 7.499994 9.215674 10.201098 9.030743 9.866663 6.899027 6.211482 6.337542 8.188717 7.074850 7.787929 7.362533 2.416183 2.789946 2.416356 1.394825 0.000000 6.853167 7.371859 8.091759 8.498419 6.384669 8.447326 9.457527 8.446788 8.975561 6.322599 5.604477 5.944527 7.708846 6.122331 6.695449 6.546669 1.394829 2.416183 2.790080 2.416236 1.395138 0.000000 7.168098 7.222091 8.070635 8.164283 5.957037 8.851839 9.823277 9.182049 9.137790 7.087497 6.253472 7.061737 8.504448 6.325742 6.515710 6.998509 1.099610 2.165553 3.412986 3.889675 3.413102 2.165331 0.000000 9.537002 9.547596 10.244095 10.551435 8.240253 11.251902 12.173075 11.509482 11.609752 9.234918 8.254570 9.145016 10.588724 8.779784 9.008262 9.410611 2.165414 1.099655 2.165330 3.413316 3.889601 3.412938 2.494427 0.000000 10.627932 10.928660 11.481652 12.090113 9.777057 12.283145 13.203123 12.276908 12.838027 9.945396 8.997775 9.605430 11.214279 9.978306 10.461673 10.433487 3.413229 2.165375 1.099680 2.165806 3.413209 3.889760 4.320860 2.494768 0.000000 9.765896 10.426484 10.904338 11.675845 9.532069 11.264462 12.197002 10.991384 11.981139 8.802397 8.046533 8.193212 9.979914 9.218049 9.952046 9.464019 3.889745 3.413024 2.165678 1.099680 2.165606 3.413344 4.989355 4.320917 2.494678 0.000000 7.469301 8.348942 8.893303 9.572725 7.644451 8.867113 9.852310 8.522913 9.604494 6.513373 5.975778 5.775642 7.732787 6.920433 7.767722 7.069332 3.413055 3.889707 3.413506 2.165528 1.099761 2.165516 4.320781 4.989362 4.321228 2.495147 0.000000 4.890261 5.636861 6.497892 6.698698 4.871957 6.403245 7.496169 6.408710 6.902916 4.552937 4.150868 4.144680 6.015299 4.067260 4.745641 4.450475 3.047079 4.363112 4.890080 4.363055 3.047326 2.100000 3.117518 5.211046 5.989760 5.211497 3.117471 0.000000 C6H16BINSi3(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 0 308.04286999999994 AuxInfo=1/0/N:19,18,20,17,21,22,28;14,1,2,6,10/E:(2,3)(4,5);(3,4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3C3C3C3C3C3HHHHHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;s22;/rC:3.6541,.1116,.0715;3.9148,1.8276,.6366;4.4309,1.7424,2.0317;4.9522,2.4098,-.2507;2.6268,2.5498,.587;5.2105,-.6499,-.5149;6.2339,-.3948,.5375;4.9577,-2.1044,-.6473;5.6063,-.0042,-1.7853;2.8938,-.9558,1.355;1.9558,-.1429,2.1603;2.2951,-2.1394,.7043;4.0474,-1.3676,2.2078;2.7844,.2049,-1.3269;3.1197,1.2316,-1.8895;3.0057,-.8107,-1.9629;-3.7894,1.2642,-.1831;-5.1289,1.4477,.1611;-5.8761,.377,.6514;-5.2841,-.8783,.7966;-3.945,-1.0618,.452;-3.1975,.0096,-.0375;-3.2003,2.1087,-.5692;-5.595,2.4371,.047;-6.9317,.5217,.9234;-5.8734,-1.7224,1.1832;-3.4782,-2.051,.5663;-1.1811,-.2665,-.5552; 1.1794478 0.1290868 0.1263715 -66.31048 -66.30830 -66.30778 -14.48966 -10.34105 -10.31201 -10.31177 -10.31065 -10.31049 -10.30866 -6.94965 -6.83638 -5.44135 -5.43908 -5.43823 -4.97263 -4.95666 -4.95647 -3.79083 -3.78858 -3.78833 -3.78787 -3.78784 -3.78608 -3.78561 -3.78508 -3.78476 -2.00653 -2.00145 -2.00137 -1.98778 -1.98777 -0.98247 -0.96014 -0.85856 -0.84483 -0.77238 -0.70037 -0.67908 -0.67830 -0.67592 -0.64247 -0.60496 -0.59054 -0.54897 -0.53718 -0.51782 -0.51325 -0.51237 -0.48585 -0.47206 -0.47122 -0.46317 -0.45454 -0.44363 -0.44051 -0.43806 -0.43384 -0.42181 -0.40992 -0.37370 -0.37027 -0.33856 -0.32907 -0.30310 -0.21922 0.03843 0.05222 0.05518 0.05706 0.09182 0.09687 0.10800 0.11408 0.11917 0.12721 0.13429 0.14392 0.15147 0.16598 0.17239 0.17723 0.18043 0.20132 0.22139 0.22426 0.22905 0.23037 0.24715 0.26787 0.30673 0.32123 0.32203 0.33255 0.34248 0.34857 0.36097 0.36611 0.36726 0.37001 0.37848 0.39391 0.40307 0.40512 0.41210 0.41991 0.42542 0.43674 0.44135 0.44355 0.44729 0.45675 0.48983 0.49467 0.49733 0.50208 0.50630 0.50761 0.51590 0.51751 0.52626 0.54917 0.55861 0.56447 0.56492 0.56747 0.57930 0.59223 0.61983 0.62368 0.62494 0.62966 0.64199 0.65098 0.65644 0.65848 0.66560 0.67532 0.69405 0.69768 0.70350 0.71542 0.71898 0.72162 0.73365 0.73900 0.74336 0.74571 0.75711 0.76455 0.78630 0.79177 0.81127 0.81312 0.81998 0.83322 0.83521 0.84871 0.90187 0.91148 0.91501 0.92260 0.96493 0.96782 0.97501 0.97667 0.98697 1.00019 1.00316 1.01627 1.03401 1.08667 1.09682 1.14278 1.16739 1.20992 1.25541 1.27833 1.32217 1.32349 1.35000 1.35705 1.36415 1.36906 1.38326 1.41126 1.43904 1.44710 1.44929 1.45785 1.52335 1.54870 1.55745 1.57714 1.59271 1.61220 1.62237 1.67290 1.69703 1.71964 1.72728 1.74089 1.74410 1.74569 1.78488 1.78549 1.79892 1.80761 1.81408 1.81901 1.82262 1.82438 1.82743 1.83121 1.83579 1.84305 1.86073 1.86621 1.87283 1.91109 1.93631 1.96859 2.00157 2.01545 2.02323 2.04286 2.04963 2.05412 2.05537 2.05963 2.09313 2.16140 2.17105 2.21570 2.21865 2.25235 2.25455 2.26081 2.26268 2.28137 2.28413 2.29647 2.34984 2.37366 2.38214 2.39615 2.41688 2.42083 2.42095 2.46077 2.58706 2.60088 2.63597 2.67607 2.68384 2.68477 2.70664 2.72473 2.77267 2.79216 2.79265 2.89133 2.94251 2.95109 3.08608 3.17909 3.27308 3.66989 18.82616 18.99853 19.49583 56.57689 -66.31044 -66.30827 -66.30769 -14.48951 -10.34064 -10.31201 -10.31178 -10.31062 -10.31047 -10.30868 -6.94956 -6.82907 -5.44129 -5.43905 -5.43813 -4.97264 -4.95656 -4.95636 -3.79078 -3.78856 -3.78830 -3.78780 -3.78773 -3.78606 -3.78553 -3.78504 -3.78469 -2.00647 -2.00141 -2.00132 -1.98766 -1.98766 -0.98012 -0.95989 -0.85807 -0.84476 -0.77203 -0.70025 -0.67876 -0.67767 -0.67360 -0.63798 -0.60475 -0.57983 -0.54876 -0.53698 -0.51659 -0.51229 -0.51005 -0.48517 -0.47186 -0.46637 -0.46147 -0.44993 -0.44323 -0.43892 -0.43754 -0.43372 -0.41720 -0.40856 -0.36999 -0.36611 -0.33859 -0.32866 -0.30282 0.01096 0.04071 0.05260 0.05515 0.07399 0.09279 0.09988 0.10795 0.11455 0.12196 0.12793 0.13769 0.14630 0.15229 0.16763 0.17294 0.18041 0.18072 0.20215 0.22219 0.22446 0.22983 0.23419 0.25226 0.27500 0.30996 0.32161 0.32304 0.33311 0.34256 0.34874 0.36144 0.36631 0.36789 0.37219 0.38125 0.39403 0.40385 0.40487 0.41347 0.42346 0.43037 0.44101 0.44186 0.44514 0.44778 0.46824 0.48999 0.49487 0.49772 0.50236 0.50646 0.51137 0.51633 0.51797 0.52706 0.55054 0.55923 0.56460 0.56500 0.56761 0.58136 0.59735 0.62115 0.62375 0.62527 0.63132 0.64268 0.65200 0.65673 0.65976 0.66709 0.67541 0.69411 0.69790 0.70501 0.71689 0.71945 0.72254 0.73388 0.73937 0.74444 0.74583 0.75811 0.76483 0.79005 0.79759 0.81159 0.81380 0.82085 0.83329 0.84056 0.84877 0.90501 0.91241 0.91616 0.92418 0.96543 0.96784 0.97556 0.97805 0.98821 1.00050 1.00496 1.01658 1.03422 1.10264 1.11436 1.14329 1.16750 1.21819 1.25545 1.29901 1.32222 1.32358 1.35004 1.35708 1.36734 1.37488 1.38333 1.41481 1.44338 1.44730 1.45329 1.46405 1.53072 1.54941 1.57096 1.57729 1.59318 1.61672 1.62728 1.67408 1.70035 1.72212 1.73150 1.74303 1.74538 1.74611 1.78510 1.78928 1.79998 1.81421 1.81508 1.82252 1.82348 1.82446 1.82762 1.83134 1.83689 1.84589 1.86297 1.86640 1.87293 1.91156 1.93647 1.97254 2.00188 2.02325 2.02395 2.04341 2.04991 2.05415 2.05671 2.05965 2.09350 2.16958 2.17121 2.21595 2.21869 2.25256 2.25501 2.26163 2.26312 2.28158 2.28483 2.29691 2.35016 2.37394 2.38215 2.39650 2.42087 2.42102 2.42198 2.46443 2.59412 2.60097 2.64436 2.67612 2.68407 2.68580 2.71240 2.72490 2.77846 2.79219 2.79266 2.89190 2.94262 2.95115 3.08627 3.17917 3.27321 3.67003 18.82632 18.99871 19.49568 56.57693 2-A. 1.6469 0.0300 3.5043 3.8721 -93.5483 -112.8056 -126.8538 -1.3329 2.9793 -1.1687 17.5209 -1.7364 -15.7845 -1.3329 2.9793 -1.1687 -99.4644 -5.5529 -15.4663 -38.4504 -0.5480 16.1528 -33.5659 -10.2393 -1.0290 13.9465 -9463.3525 -870.0748 -689.4073 -71.3418 -172.3155 27.5820 5.3384 78.7852 3.7318 -1745.0593 -1944.5265 -265.6350 -1.1251 25.3355 4.2124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.04286999999994 AuxInfo=1/0/N:19,18,20,17,21,22,28;14,1,2,6,10/E:(2,3)(4,5);(3,4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3C3C3C3C3C3HHHHHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;s22;/rC:-1.3828,-.1295,.0469;-2.124,-1.7827,-.0087;-3.4839,-1.6948,.5941;-2.2087,-2.1777,-1.4354;-1.2692,-2.6935,.7875;-2.2778,1.1247,-.9076;-3.6413,1.2592,-.3216;-1.5403,2.4037,-.7859;-2.3552,.6389,-2.3065;-.8055,.4125,1.7007;-.0259,-.667,2.3489;-.1509,1.7374,1.6051;-2.0796,.5882,2.4828;.1027,-.2394,-.5623;.4854,-1.3808,-.7087;.3798,.655,-1.333;5.628,-.2788,2.5275;6.8911,-.0434,3.0707;7.5613,1.1499,2.8059;6.9633,2.1115,1.9929;5.7006,1.8859,1.445;5.0346,.6888,1.7145;5.1086,-1.2158,2.7378;7.3526,-.8029,3.706;8.5501,1.3302,3.2328;7.4818,3.0491,1.7795;5.2379,2.6426,.8084;3.1156,.3401,.8864; 0.000000 1.812539 0.000000 2.676611 1.490147 0.000000 2.659824 1.482845 2.445067 0.000000 2.671215 1.481318 2.437226 2.467830 0.000000 1.812539 3.047068 3.414611 3.345107 4.297640 0.000000 2.676751 3.413614 3.096618 3.886546 4.741373 1.490162 0.000000 2.671217 4.297673 4.741266 4.675230 5.341367 1.481346 2.437175 0.000000 2.659790 3.346233 3.890196 2.951902 4.675166 1.482870 2.445139 2.467875 0.000000 1.833617 3.078820 3.583199 4.302753 3.270476 3.078708 3.584468 3.269293 4.302393 0.000000 2.725671 3.347403 4.011736 4.622595 2.844392 4.345834 4.890063 4.642134 5.366903 1.480917 0.000000 2.725954 4.346034 4.889883 5.367266 4.642383 3.348525 4.015393 2.844517 4.622324 1.480879 2.519890 0.000000 2.633296 3.439583 3.278978 4.797903 3.781642 3.438290 3.279242 3.777722 4.797467 1.505297 2.410678 2.410517 0.000000 1.609327 2.765163 4.039710 3.140375 3.118728 2.765312 4.039943 3.120123 3.139217 2.524109 2.945259 2.944467 3.836689 0.000000 2.372110 2.731378 4.189456 2.902003 2.653338 3.735349 4.914173 4.293200 3.834228 3.269172 3.181154 3.934685 4.543352 1.212713 0.000000 2.371988 3.736936 4.915635 3.838635 4.292760 2.732132 4.190134 2.654017 2.903107 3.266062 3.932995 3.175809 4.540191 1.212710 2.131983 0.000000 7.438259 8.293847 9.421847 8.984758 7.511972 8.733422 9.818517 8.340232 9.377736 6.523152 5.670014 6.189700 7.756370 6.330751 6.175287 6.581785 0.000000 8.809532 9.683956 10.793584 10.376270 8.878364 10.062809 11.141592 9.589035 10.717893 7.830806 6.982389 7.410067 9.012073 7.701928 7.556784 7.891599 1.394887 0.000000 9.447010 10.503647 11.618156 11.158649 9.839846 10.516608 11.631475 9.864685 11.168459 8.471607 7.815036 7.827234 9.662639 8.300978 8.296086 8.303596 2.419955 1.394024 0.000000 8.858171 10.087144 11.206703 10.690087 9.608083 9.735783 10.887671 8.950897 10.367648 7.957796 7.529649 7.134637 9.183397 7.689261 7.839551 7.518395 2.789743 2.410557 1.394041 0.000000 7.496079 8.763318 9.894503 9.347056 8.365457 8.352793 9.528092 7.594425 8.973528 6.675738 6.334560 5.855604 7.955651 6.315302 6.519815 6.127270 2.421424 2.789734 2.419940 1.394853 0.000000 6.680836 7.766774 8.916395 8.402671 7.213631 7.780551 8.929841 7.240306 8.413084 5.846612 5.277176 5.291611 7.156246 5.510848 5.554305 5.563800 1.396207 2.412853 2.790693 2.412834 1.396199 0.000000 7.110456 7.757207 8.868813 8.478428 6.831000 8.563025 9.594004 8.350084 9.197395 6.221131 5.178289 6.137297 7.415464 6.074770 5.768784 6.514006 1.091764 2.159307 3.408359 3.881503 3.412091 2.163292 0.000000 9.494687 10.225656 11.309694 10.942715 9.296572 10.851051 11.888575 10.466231 11.509536 8.488326 7.503414 8.195673 9.612327 8.431907 8.184219 8.725633 2.153471 1.092406 2.160330 3.402956 3.882127 3.400590 2.478611 0.000000 10.532956 11.581589 12.685869 12.241330 10.889785 11.594341 12.699156 10.914123 12.250987 9.524505 8.849690 8.861323 10.681914 9.392842 9.376779 9.383834 3.409511 2.159973 1.091997 2.160009 3.409505 3.882690 4.309434 2.491600 0.000000 9.575269 10.900167 12.006497 11.469996 10.513796 10.304015 11.460386 9.401856 10.921057 8.696905 8.396288 7.746534 9.897962 8.411251 8.646612 8.115251 3.882128 3.402928 2.160311 1.092397 2.153460 3.400578 4.973890 4.308828 2.491604 0.000000 7.217854 8.628261 9.743111 9.149947 8.415179 7.857078 9.057035 6.967203 8.448152 6.503187 6.405694 5.522054 7.782599 6.046049 6.408962 5.668938 3.412077 3.881478 3.408325 2.159249 1.091747 2.163270 4.315802 4.973873 4.309412 2.478585 0.000000 4.600139 5.723733 6.912356 6.330842 5.332837 5.737891 6.925306 5.360252 6.341440 4.005408 3.608597 3.624792 5.440604 3.393034 3.524796 3.536928 3.064072 4.378605 4.909589 4.378002 3.063241 2.118896 3.133713 5.216144 6.001585 5.215264 3.132262 0.000000 C6H16BINSi3(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 0 308.04286999999994 AuxInfo=1/0/N:19,18,20,17,21,22,28;14,1,2,6,10/E:(2,3)(4,5);(3,4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3C3C3C3C3C3HHHHHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;s22;/rC:3.5844,.0029,.0538;4.5187,1.4835,-.4156;5.6489,1.6346,.5437;5.0262,1.2642,-1.7915;3.6077,2.6477,-.3205;4.5318,-1.5397,-.0355;5.6639,-1.4381,.9282;3.6314,-2.6516,.3484;5.0365,-1.6648,-1.4242;2.5273,.1852,1.5409;1.7488,1.4425,1.4635;1.7577,-1.0578,1.7768;3.517,.3296,2.6659;2.3387,-.1293,-.9564;2.1569,.858,-1.6368;2.1628,-1.2568,-1.3668;-3.7539,1.2166,.1147;-5.1348,1.2347,.3111;-5.858,.0435,.3436;-5.1947,-1.1714,.1782;-3.8141,-1.2004,-.0187;-3.0956,-.0036,-.0497;-3.1931,2.153,.0893;-5.6466,2.1913,.439;-6.939,.0619,.4972;-5.7537,-2.1096,.2014;-3.3003,-2.1549,-.1483;-.998,-.0405,-.347; 1.3640139 0.1393296 0.1347592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 277 277 277 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 28 MxSgA2= 28. 1 0.7530 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 N Si H H H Si H H H Si H H H B H H C C C C C C H H H H H I 14 29 1 1 1 29 1 1 1 29 1 1 1 11 1 1 13 13 13 13 13 13 1 1 1 1 1 127 0.00623 0.00456 -0.00024 -0.00023 -0.00005 0.03499 0.00675 -0.00012 0.00140 0.02521 -0.00009 0.00118 0.00140 0.26218 -0.00221 -0.00246 -0.00071 0.00082 -0.00026 0.00140 0.00056 0.01964 0.00012 0.00004 0.00002 0.00006 0.00018 0.00007 2.01419 -4.05494 -1.08421 -1.04350 -0.20172 -31.09842 30.15312 -0.54921 6.25669 -22.40428 -0.40250 5.25356 6.26513 376.06319 -9.88984 -10.99114 -0.80054 0.92268 -0.28981 1.57831 0.62964 22.07754 0.55860 0.17960 0.08545 0.26730 0.82331 0.06605 0.71871 -1.44690 -0.38687 -0.37235 -0.07198 -11.09669 10.75938 -0.19597 2.23254 -7.99440 -0.14362 1.87460 2.23555 134.18870 -3.52894 -3.92191 -0.28565 0.32923 -0.10341 0.56318 0.22467 7.87782 0.19932 0.06408 0.03049 0.09538 0.29378 0.02357 0.67186 -1.35258 -0.36165 -0.34807 -0.06729 -10.37332 10.05800 -0.18320 2.08701 -7.47326 -0.13426 1.75240 2.08982 125.44118 -3.29890 -3.66625 -0.26703 0.30777 -0.09667 0.52647 0.21003 7.36427 0.18633 0.05991 0.02850 0.08916 0.27463 0.02203 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 0.059072 0.010775 -0.000517 0.001077 -0.003730 -0.000217 0.002318 0.000895 0.007448 -0.002839 -0.002821 -0.004100 -0.000915 0.314747 0.001558 0.001156 0.001333 0.001107 0.001119 0.001481 0.001431 0.022760 0.001062 0.000442 0.000325 0.000407 0.000545 -0.001944 -0.026369 -0.004981 -0.001203 0.001316 0.004043 0.011549 -0.001650 0.001818 -0.005518 0.001900 -0.003867 0.003587 -0.001163 -0.180463 0.015438 0.012103 0.001270 -0.000922 0.000162 -0.001232 0.000374 -0.014011 -0.000070 -0.000104 -0.000136 -0.000157 0.000090 0.001751 -0.032703 -0.005793 0.001720 -0.002393 -0.000314 -0.011332 -0.000669 -0.002713 -0.001930 0.000939 0.006688 0.000513 0.002079 -0.134283 -0.016996 -0.013258 -0.002602 -0.000185 -0.001281 -0.000249 -0.001805 -0.008749 -0.000993 -0.000338 -0.000189 -0.000251 -0.000635 0.000192 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 -0.006006 -0.003760 0.000900 0.003635 0.001693 -0.016357 -0.000679 -0.004153 -0.001077 0.002534 0.000029 -0.000038 -0.000863 -0.017320 0.009851 -0.006980 -0.001418 -0.000402 -0.000190 0.000085 0.001522 -0.003414 -0.000913 -0.000346 -0.000029 0.000293 0.000717 0.000560 -0.014969 0.002779 0.001865 0.001602 0.001668 -0.014992 0.002236 0.001054 -0.001353 -0.001786 -0.000936 0.001032 0.001779 -0.174130 -0.017547 -0.015645 -0.001000 -0.000140 -0.000710 -0.000415 -0.002156 -0.008262 -0.000153 -0.000093 -0.000137 -0.000251 -0.000423 0.000441 -0.000504 0.004540 0.002113 0.001248 0.006762 0.008137 0.000252 -0.000683 0.000050 -0.004648 -0.000981 -0.006309 -0.002141 0.006017 -0.024902 0.028748 -0.000133 0.000307 -0.000395 0.000207 -0.001803 0.001820 -0.000038 0.000021 -0.000016 -0.000121 -0.000430 0.000534 0.1647 0.1652 0.9724 0.0387 0.984 -0.1737 0.9856 -0.0662 -0.1557 -0.0353 -0.0265 0.0618 -1.362 -1.023 2.385 -0.486 -0.365 0.851 -0.454 -0.341 0.796 1 N 14 -0.2076 -0.6737 0.7092 0.0641 0.7141 0.6971 0.9761 -0.1902 0.1051 -0.0109 -9.0E-4 0.0118 1.158 0.094 -1.252 0.413 0.034 -0.447 0.386 0.031 -0.418 2 Si 29 0.0713 0.8697 -0.4884 0.8995 -0.2677 -0.3454 0.4311 0.4146 0.8014 -0.0023 -0.0015 0.0038 -1.235 -0.801 2.036 -0.441 -0.286 0.726 -0.412 -0.267 0.679 3 H 1 -0.4555 0.1278 0.881 -0.575 0.7133 -0.4008 0.6796 0.6891 0.2514 -0.003 -0.0023 0.0054 -1.622 -1.235 2.858 -0.579 -0.441 1.02 -0.541 -0.412 0.953 4 H 1 -0.2759 -0.5287 0.8027 0.9449 -0.3025 0.1255 0.1765 0.7931 0.583 -0.0053 -0.004 0.0094 -2.849 -2.161 5.01 -1.017 -0.771 1.788 -0.95 -0.721 1.671 5 H 1 0.6181 0.1124 0.7781 0.5199 0.6839 -0.5118 -0.5896 0.7209 0.3643 -0.0221 -0.007 0.029 2.341 0.74 -3.081 0.835 0.264 -1.099 0.781 0.247 -1.028 6 Si 29 0.4054 0.6475 -0.6453 -0.2388 0.7564 0.609 0.8824 -0.0928 0.4612 -0.0023 -0.0012 0.0036 -1.241 -0.657 1.899 -0.443 -0.235 0.677 -0.414 -0.219 0.633 7 H 1 -0.5684 -0.3718 0.734 0.4856 0.5686 0.664 -0.6642 0.7338 -0.1426 -0.0032 -0.0025 0.0057 -1.698 -1.348 3.047 -0.606 -0.481 1.087 -0.567 -0.45 1.016 8 H 1 0.084 0.9963 0.0175 0.1368 -0.0289 0.9902 0.987 -0.0807 -0.1387 -0.0056 -0.0021 0.0077 -2.992 -1.13 4.122 -1.068 -0.403 1.471 -0.998 -0.377 1.375 9 H 1 0.8573 -0.4914 -0.1533 0.4201 0.4957 0.7601 0.2975 0.7161 -0.6315 -0.004 -0.0031 0.0071 0.421 0.327 -0.748 0.15 0.117 -0.267 0.141 0.109 -0.25 10 Si 29 0.0543 0.9939 0.0963 0.9939 -0.063 0.0905 -0.096 -0.0908 0.9912 -0.004 -0.0029 0.0069 -2.113 -1.552 3.665 -0.754 -0.554 1.308 -0.705 -0.518 1.222 11 H 1 0.6346 -0.4526 -0.6264 0.771 0.4261 0.4732 -0.0528 0.7833 -0.6194 -0.0051 -0.0035 0.0086 -2.716 -1.861 4.577 -0.969 -0.664 1.633 -0.906 -0.621 1.527 12 H 1 -0.0325 0.8896 0.4556 0.9258 0.1986 -0.3217 0.3767 -0.4114 0.83 -0.0022 -0.0017 0.0039 -1.189 -0.917 2.106 -0.424 -0.327 0.751 -0.397 -0.306 0.702 13 H 1 0.3237 -0.0064 0.9461 0.0333 0.9994 -0.0046 0.9456 -0.033 -0.3237 -0.1939 -0.1811 0.375 -33.198 -31.002 64.199 -11.846 -11.062 22.908 -11.074 -10.341 21.415 14 B 11 0.3244 0.372 0.8697 0.8348 -0.545 -0.0783 0.4448 0.7514 -0.4873 -0.0342 -0.0032 0.0374 -18.243 -1.722 19.965 -6.51 -0.615 7.124 -6.085 -0.575 6.66 15 H 1 0.2734 -0.4739 0.837 0.8815 0.4717 -0.0208 -0.385 0.7436 0.5467 -0.0346 -0.0022 0.0369 -18.485 -1.179 19.664 -6.596 -0.421 7.017 -6.166 -0.393 6.559 16 H 1 0.2666 0.1211 0.9562 0.6268 0.7318 -0.2675 0.7321 -0.6707 -0.1192 -0.0029 1.0E-4 0.0028 -0.389 0.014 0.375 -0.139 0.005 0.134 -0.13 0.005 0.125 17 C 13 0.1537 0.9423 -0.2975 0.1938 0.2665 0.9441 0.9689 -0.2028 -0.1417 -0.0011 -1.0E-4 0.0012 -0.146 -0.017 0.163 -0.052 -0.006 0.058 -0.049 -0.006 0.054 18 C 13 0.2626 0.24 0.9346 0.0072 0.968 -0.2507 0.9649 -0.0725 -0.2525 -0.0016 3.0E-4 0.0013 -0.212 0.035 0.177 -0.076 0.013 0.063 -0.071 0.012 0.059 19 C 13 -0.063 0.9735 -0.2199 0.2116 0.2283 0.9503 0.9753 0.0134 -0.2203 -0.0013 -3.0E-4 0.0016 -0.172 -0.039 0.211 -0.061 -0.014 0.075 -0.057 -0.013 0.071 20 C 13 0.312 0.3188 0.895 -0.6215 0.781 -0.0615 0.7186 0.5371 -0.4418 -0.0032 -7.0E-4 0.0039 -0.429 -0.093 0.523 -0.153 -0.033 0.186 -0.143 -0.031 0.174 21 C 13 0.0318 0.9663 -0.2555 0.2568 0.2391 0.9364 0.9659 -0.0954 -0.2405 -0.0146 -0.0106 0.0252 -1.96 -1.416 3.376 -0.699 -0.505 1.204 -0.654 -0.472 1.126 22 C 13 0.1519 0.1843 0.9711 0.4617 0.8555 -0.2346 0.874 -0.4839 -0.0448 -0.001 -6.0E-4 0.0016 -0.546 -0.294 0.841 -0.195 -0.105 0.3 -0.182 -0.098 0.28 23 H 1 0.1951 0.1903 0.9622 0.3974 0.8815 -0.2549 0.8967 -0.4321 -0.0964 -4.0E-4 -3.0E-4 6.0E-4 -0.188 -0.142 0.33 -0.067 -0.051 0.118 -0.063 -0.047 0.11 24 H 1 0.2445 0.2363 0.9404 -0.0115 0.9705 -0.2409 0.9696 -0.0481 -0.24 -2.0E-4 -1.0E-4 4.0E-4 -0.122 -0.07 0.192 -0.044 -0.025 0.069 -0.041 -0.023 0.064 25 H 1 0.1931 0.3047 0.9327 -0.4444 0.8746 -0.1937 0.8748 0.3771 -0.3043 -3.0E-4 -3.0E-4 6.0E-4 -0.183 -0.149 0.331 -0.065 -0.053 0.118 -0.061 -0.05 0.111 26 H 1 0.1036 0.3492 0.9313 -0.6426 0.7382 -0.2053 0.7592 0.5772 -0.3009 -8.0E-4 -4.0E-4 0.0013 -0.45 -0.221 0.671 -0.161 -0.079 0.239 -0.15 -0.074 0.224 27 H 1 6.47921025e-01 1.18025896e-02 1.37867875e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 7 14 1 1 1 14 1 1 1 14 1 1 1 5 1 1 6 6 6 6 6 6 1 1 1 1 1 53 -0.004611732 0.000198110 0.006177120 0.001336521 0.004784747 -0.003610282 -0.000184314 -0.000514182 0.000605462 0.000329514 -0.000621048 0.000327660 0.000630654 -0.000011749 0.000528317 0.004911367 -0.002499415 -0.000847530 -0.002067046 0.000922617 0.000315831 -0.000298126 0.000380339 0.000216734 -0.001135920 -0.000114374 0.000191807 -0.001937383 -0.005036975 -0.007739136 0.002766444 -0.000936390 -0.000572657 0.001558234 0.000051146 0.000105172 0.000840335 0.001060493 0.001514771 -0.010496688 0.003090686 0.000884034 0.006294653 -0.004008429 0.002262770 0.005018068 0.004402499 0.000580373 -0.001926697 -0.007929923 -0.002780863 0.001803192 -0.001309825 0.000944839 0.004941630 0.000328769 0.002955412 0.002040861 0.000959109 0.001485540 -0.002902523 0.007849222 -0.000007757 0.003470205 0.001256021 0.002480384 0.002100200 0.004264801 0.002090658 -0.003094687 0.004077835 -0.001068269 -0.004359298 0.000050287 -0.002597282 -0.002445031 -0.003974569 -0.002339173 0.002975285 -0.004377100 0.000789993 -0.005557716 -0.002342699 -0.002893929 0.010496688 0.003197794 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7531 0.7535 0.7541 0.7546 0.7551 0.7550 0.7553 0.7554 0.7552 0.7552 0.7550 0.7548 0.7547 0.7546 0.7546 0.7545 0.7545 0.7545 0.7545 0.7544 0.7544 0.7543 0.7542 0.7542 0.7542 0.7540 0.7539 0.7540 0.7540 0.7540 0.7538 0.7536 0.7537 0.7537 0.7536 0.7536 0.7537 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 open 1 1 1 -1483.47662010042 -1483.47662066426 -0.000000563840 -1483.47662071571 -0.000000051446 -1483.47662071813 -0.000000002423 -1483.47662071833 -0.000000000204 -1483.47662071839 -0.000000000054 -1483.47662071840 -0.000000000017 -1483.47662071839 0.000000000011 -1483.47662072 8 0.7536 1.292563833503e+03 -5.580513018632e+03 1.729270755476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572694340 LenY= 1572612674 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. 0.7536 (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 N Si H H H Si H H H Si H H H B H H C C C C C C H H H H H I 14 29 1 1 1 29 1 1 1 29 1 1 1 11 1 1 13 13 13 13 13 13 1 1 1 1 1 127 0.02791 0.01408 0.00178 -0.00026 0.00071 0.01431 0.00182 0.00071 -0.00026 0.00152 0.00454 0.00457 0.01272 0.13254 -0.00535 -0.00539 -0.00077 0.00253 -0.00065 0.00261 -0.00060 0.04673 0.00034 0.00011 0.00005 0.00011 0.00035 0.00013 9.01763 -12.51606 7.97036 -1.14625 3.16068 -12.71613 8.12951 3.17019 -1.14788 -1.35516 20.30034 20.41422 56.83608 190.10756 -23.92061 -24.07970 -0.86604 2.84388 -0.73241 2.93402 -0.67646 52.52952 1.53634 0.47267 0.21712 0.48240 1.57780 0.11675 3.21772 -4.46604 2.84402 -0.40901 1.12781 -4.53743 2.90081 1.13120 -0.40959 -0.48356 7.24367 7.28430 20.28053 67.83510 -8.53547 -8.59224 -0.30902 1.01477 -0.26134 1.04693 -0.24138 18.74384 0.54820 0.16866 0.07747 0.17213 0.56300 0.04166 3.00796 -4.17491 2.65863 -0.38235 1.05429 -4.24164 2.71171 1.05746 -0.38289 -0.45203 6.77147 6.80945 18.95848 63.41306 -7.97906 -8.03212 -0.28888 0.94862 -0.24431 0.97868 -0.22564 17.52196 0.51247 0.15767 0.07242 0.16091 0.52630 0.03894 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 0.032265 -0.009829 0.002006 0.003046 -0.001050 -0.009980 0.002039 -0.000992 0.003110 -0.000233 -0.006410 -0.006430 -0.000479 0.080671 -0.013357 -0.013502 0.002542 0.002065 0.002559 0.002169 0.002885 0.054765 0.000664 0.000480 0.000357 0.000527 0.000715 -0.007728 -0.037538 0.023188 -0.000471 -0.001718 0.004320 0.020006 -0.000987 0.003478 -0.000759 -0.010139 0.000761 -0.002884 -0.002798 -0.177900 0.008912 0.021470 0.003635 -0.002342 0.001153 -0.002407 0.003576 -0.033155 0.000614 -0.000010 -0.000055 -0.000041 0.000581 0.003739 0.005273 -0.013360 -0.001534 -0.001329 -0.003271 -0.010026 -0.001053 -0.002486 -0.002352 0.010372 0.005649 0.009313 0.003278 0.097229 0.004445 -0.007969 -0.006177 0.000277 -0.003712 0.000238 -0.006461 -0.021610 -0.001278 -0.000470 -0.000302 -0.000486 -0.001296 0.003989 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 -0.008626 -0.000855 0.002186 0.003836 0.003835 0.000293 -0.001746 -0.003715 -0.004163 0.001887 -0.001742 0.001776 0.000387 -0.034836 -0.012522 0.008702 -0.003284 -0.000636 0.000019 0.000441 0.003628 -0.001460 -0.001215 -0.000578 -0.000003 0.000573 0.001222 0.000146 -0.069973 -0.000667 0.001401 -0.001904 0.000093 -0.000770 0.001904 0.001057 -0.000914 0.014541 0.000460 0.000075 0.003020 -0.279790 -0.012751 -0.015605 -0.001871 -0.000159 -0.000893 -0.000120 -0.001568 -0.010579 -0.000180 -0.000132 -0.000087 -0.000074 -0.000059 0.000442 0.005271 0.002376 0.000880 -0.002087 0.000642 -0.010894 -0.001004 -0.002373 0.001929 0.002664 0.008332 -0.006147 0.000785 0.034753 -0.026204 0.021743 0.001715 -0.000064 0.000292 -0.000220 -0.000537 -0.000390 0.000255 0.000097 0.000016 -0.000042 -0.000036 0.000116 0.6389 0.0987 0.763 -0.0032 0.9921 -0.1256 0.7693 -0.0777 -0.6341 -0.0526 -0.0382 0.0908 -2.03 -1.472 3.502 -0.724 -0.525 1.25 -0.677 -0.491 1.168 1 N 14 0.1601 -0.0599 0.9853 0.9867 0.037 -0.1581 -0.027 0.9975 0.065 -0.0136 -0.0098 0.0234 1.444 1.035 -2.479 0.515 0.369 -0.884 0.482 0.345 -0.827 2 Si 29 -0.1685 -0.2905 0.9419 -0.5415 0.8258 0.1578 0.8237 0.4835 0.2964 -0.0021 -0.0017 0.0038 -1.097 -0.927 2.024 -0.391 -0.331 0.722 -0.366 -0.309 0.675 3 H 1 -0.3495 0.8541 0.3853 0.4769 -0.1918 0.8578 0.8065 0.4835 -0.3403 -0.0042 -0.0019 0.0061 -2.256 -1.025 3.281 -0.805 -0.366 1.171 -0.753 -0.342 1.094 4 H 1 0.407 -0.2736 0.8715 0.7894 -0.3746 -0.4863 0.4596 0.8859 0.0635 -0.0034 -0.0029 0.0064 -1.829 -1.562 3.391 -0.653 -0.557 1.21 -0.61 -0.521 1.131 5 H 1 0.1716 0.3018 0.9378 0.985 -0.0675 -0.1585 0.0154 0.951 -0.3089 -0.0137 -0.0099 0.0235 1.451 1.048 -2.498 0.518 0.374 -0.891 0.484 0.349 -0.833 6 Si 29 -0.1789 0.5031 0.8455 0.532 0.7724 -0.347 0.8277 -0.3877 0.4058 -0.0021 -0.0017 0.0038 -1.095 -0.927 2.023 -0.391 -0.331 0.722 -0.365 -0.309 0.675 7 H 1 0.4048 0.4849 0.7752 0.7868 0.2472 -0.5655 -0.4659 0.8389 -0.2814 -0.0034 -0.0029 0.0063 -1.824 -1.557 3.381 -0.651 -0.556 1.206 -0.608 -0.52 1.128 8 H 1 0.3436 0.735 -0.5846 0.4747 0.4012 0.7834 0.8103 -0.5467 -0.211 -0.0042 -0.0019 0.0062 -2.262 -1.023 3.285 -0.807 -0.365 1.172 -0.754 -0.341 1.096 9 H 1 -0.2433 0.9689 0.0458 0.7846 0.2244 -0.5779 0.5702 0.1046 0.8148 -0.0105 -0.0104 0.0209 1.112 1.104 -2.216 0.397 0.394 -0.791 0.371 0.368 -0.739 10 Si 29 0.7982 0.4982 -0.3387 -0.6013 0.6241 -0.4989 -0.0372 0.6018 0.7978 -0.0077 -0.0042 0.0119 -4.104 -2.252 6.356 -1.465 -0.803 2.268 -1.369 -0.751 2.12 11 H 1 0.8023 -0.5602 -0.2061 0.5959 0.7323 0.3296 -0.0338 -0.3873 0.9213 -0.0077 -0.0042 0.0119 -4.102 -2.244 6.346 -1.464 -0.801 2.265 -1.368 -0.749 2.117 12 H 1 -0.003 0.9922 -0.1246 0.8761 -0.0575 -0.4788 0.4822 0.1106 0.8691 -0.0029 -0.0022 0.0051 -1.546 -1.15 2.696 -0.552 -0.41 0.962 -0.516 -0.384 0.899 13 H 1 0.7201 0.0889 0.6882 -0.0023 0.9921 -0.1257 -0.6939 0.0889 0.7146 -0.191 -0.1822 0.3733 -32.708 -31.199 63.907 -11.671 -11.133 22.803 -10.91 -10.407 21.317 14 B 11 0.6432 0.5221 0.5601 0.7656 -0.4243 -0.4836 -0.0148 0.7398 -0.6726 -0.0346 0.0016 0.033 -18.474 0.874 17.6 -6.592 0.312 6.28 -6.162 0.292 5.871 15 H 1 0.6459 -0.361 0.6727 0.7634 0.2947 -0.5748 0.0092 0.8848 0.4659 -0.0346 0.0016 0.033 -18.471 0.858 17.613 -6.591 0.306 6.285 -6.161 0.286 5.875 16 H 1 0.159 -0.1125 0.9809 0.7508 0.659 -0.0461 -0.6412 0.7437 0.1892 -0.0067 -2.0E-4 0.0069 -0.896 -0.03 0.926 -0.32 -0.011 0.331 -0.299 -0.01 0.309 17 C 13 0.141 0.9895 0.0316 0.0732 -0.0423 0.9964 0.9873 -0.1382 -0.0783 -0.0024 3.0E-4 0.0022 -0.327 0.036 0.291 -0.117 0.013 0.104 -0.109 0.012 0.097 18 C 13 0.1379 -0.0582 0.9887 0.0219 0.9982 0.0557 0.9902 -0.014 -0.1389 -0.0039 0.0012 0.0027 -0.517 0.157 0.36 -0.185 0.056 0.129 -0.172 0.052 0.12 19 C 13 -0.0925 0.9928 0.0765 0.0777 -0.0694 0.9946 0.9927 0.098 -0.0707 -0.0025 2.0E-4 0.0022 -0.331 0.033 0.298 -0.118 0.012 0.106 -0.11 0.011 0.099 20 C 13 0.1634 -0.0061 0.9865 0.7173 -0.6859 -0.1231 0.6774 0.7277 -0.1077 -0.0067 -3.0E-4 0.007 -0.901 -0.042 0.944 -0.322 -0.015 0.337 -0.301 -0.014 0.315 21 C 13 0.0231 0.9982 0.0547 0.1335 -0.0573 0.9894 0.9908 -0.0156 -0.1346 -0.0332 -0.023 0.0562 -4.457 -3.088 7.545 -1.59 -1.102 2.692 -1.487 -1.03 2.517 22 C 13 0.0158 -0.1216 0.9925 0.7046 0.7056 0.0752 0.7094 -0.6981 -0.0968 -0.0013 -6.0E-4 0.0019 -0.7 -0.305 1.006 -0.25 -0.109 0.359 -0.234 -0.102 0.335 23 H 1 0.0537 -0.136 0.9893 0.5594 0.8248 0.083 0.8272 -0.5489 -0.1203 -5.0E-4 -4.0E-4 9.0E-4 -0.262 -0.209 0.471 -0.093 -0.075 0.168 -0.087 -0.07 0.157 24 H 1 0.1283 -0.0607 0.9899 0.0187 0.9981 0.0588 0.9916 -0.011 -0.1291 -3.0E-4 -1.0E-4 4.0E-4 -0.168 -0.029 0.197 -0.06 -0.01 0.07 -0.056 -0.01 0.066 25 H 1 0.0725 -4.0E-4 0.9974 -0.5248 0.8504 0.0385 0.8482 0.5262 -0.0615 -5.0E-4 -4.0E-4 9.0E-4 -0.262 -0.212 0.474 -0.094 -0.076 0.169 -0.087 -0.071 0.158 26 H 1 0.0288 6.0E-4 0.9996 -0.687 0.7264 0.0193 0.7261 0.6873 -0.0213 -0.0013 -6.0E-4 0.0019 -0.692 -0.307 0.999 -0.247 -0.11 0.357 -0.231 -0.102 0.333 27 H 1 PT18846.100S 2025-06-18T18:39:58.000 -66.31105 -66.31105 -66.30441 -14.49417 -10.33471 -10.30651 -10.30641 -10.30555 -10.30546 -10.30368 -6.94331 -6.84716 -5.44171 -5.44171 -5.43272 -4.96631 -4.95028 -4.95009 -3.79133 -3.79131 -3.78853 -3.78851 -3.78835 -3.78834 -3.78283 -3.77946 -3.77930 -2.00010 -1.99510 -1.99502 -1.98138 -1.98138 -0.99503 -0.95522 -0.85245 -0.84104 -0.76676 -0.69631 -0.68298 -0.68293 -0.67564 -0.63709 -0.60379 -0.59757 -0.54399 -0.53473 -0.52435 -0.51898 -0.50921 -0.48524 -0.47328 -0.46695 -0.45785 -0.45676 -0.44762 -0.44358 -0.43727 -0.43062 -0.42516 -0.40019 -0.39323 -0.36409 -0.33424 -0.32296 -0.29847 -0.22058 0.03838 0.05656 0.05953 0.06621 0.08729 0.09209 0.11251 0.11314 0.12156 0.13271 0.14834 0.15351 0.15668 0.16470 0.17632 0.18486 0.19703 0.20578 0.22633 0.22764 0.23358 0.23522 0.24237 0.25387 0.29373 0.31684 0.31811 0.33642 0.34685 0.35081 0.36390 0.36794 0.36902 0.37319 0.37485 0.40603 0.41035 0.41616 0.41924 0.43180 0.43717 0.44527 0.44656 0.44752 0.47426 0.47678 0.48600 0.48688 0.49851 0.49951 0.50464 0.52077 0.52102 0.54177 0.54776 0.56304 0.56577 0.56794 0.57334 0.57564 0.57785 0.60992 0.62321 0.62538 0.62898 0.63470 0.64931 0.65604 0.66163 0.66263 0.66764 0.67782 0.69775 0.69918 0.71582 0.72444 0.72592 0.73289 0.73845 0.74756 0.75077 0.76342 0.76979 0.77731 0.77961 0.79441 0.81563 0.82280 0.82530 0.83932 0.85211 0.86193 0.90595 0.91851 0.92437 0.93646 0.96218 0.97021 0.97376 0.99119 0.99351 0.99527 1.00763 1.02403 1.03789 1.14327 1.14444 1.15615 1.17028 1.17938 1.25966 1.29198 1.32585 1.32880 1.33957 1.35634 1.36014 1.37245 1.38683 1.42122 1.43858 1.43946 1.45536 1.45679 1.49444 1.53307 1.55311 1.57949 1.59034 1.61546 1.63339 1.66982 1.70263 1.71299 1.74273 1.74592 1.74908 1.75451 1.78869 1.78949 1.79110 1.79874 1.81987 1.82052 1.83147 1.83291 1.83642 1.83811 1.85502 1.85931 1.87168 1.87685 1.90519 1.91036 1.91741 1.94103 2.01176 2.02127 2.03279 2.03312 2.05536 2.06416 2.06809 2.07016 2.10448 2.13742 2.17821 2.22221 2.22457 2.25043 2.25917 2.26298 2.26846 2.27992 2.28127 2.29094 2.35554 2.37872 2.39069 2.40581 2.42911 2.43008 2.44161 2.47095 2.61188 2.63909 2.65419 2.67236 2.68479 2.69236 2.72430 2.72947 2.79800 2.81143 2.81220 2.90029 2.95467 2.96277 3.10419 3.19264 3.28715 3.68311 18.86312 19.02208 19.60309 56.61291 -66.31100 -66.31099 -66.30442 -14.49378 -10.33376 -10.30654 -10.30644 -10.30550 -10.30540 -10.30371 -6.94319 -6.84129 -5.44166 -5.44165 -5.43275 -4.96638 -4.95012 -4.94993 -3.79125 -3.79123 -3.78850 -3.78848 -3.78828 -3.78826 -3.78286 -3.77950 -3.77933 -2.00001 -1.99507 -1.99499 -1.98121 -1.98120 -0.99141 -0.95470 -0.85144 -0.84090 -0.76615 -0.69607 -0.68210 -0.67693 -0.67437 -0.63179 -0.60232 -0.58664 -0.54353 -0.53425 -0.52275 -0.51420 -0.50905 -0.48264 -0.46683 -0.46563 -0.45656 -0.45392 -0.44676 -0.43933 -0.43556 -0.43033 -0.41988 -0.39660 -0.38750 -0.36338 -0.33433 -0.32236 -0.29789 0.00855 0.04045 0.05736 0.05945 0.07651 0.08748 0.10404 0.11406 0.11490 0.12748 0.13444 0.15515 0.15531 0.15808 0.16585 0.18494 0.18815 0.19754 0.20649 0.22720 0.22815 0.23385 0.24172 0.24781 0.26607 0.29451 0.31766 0.31908 0.34011 0.34759 0.35118 0.36524 0.36867 0.37299 0.37493 0.37591 0.40719 0.41325 0.41736 0.41965 0.43244 0.44025 0.44580 0.44736 0.44898 0.47489 0.48574 0.48847 0.49613 0.49955 0.50062 0.51456 0.52129 0.52196 0.54354 0.54960 0.56418 0.56663 0.56842 0.57539 0.57599 0.57930 0.61133 0.62435 0.62728 0.62912 0.63675 0.65183 0.65636 0.66242 0.66315 0.66960 0.67868 0.69889 0.70031 0.71604 0.72485 0.72657 0.73365 0.73879 0.74807 0.75133 0.76539 0.77068 0.78242 0.78795 0.79745 0.81707 0.82380 0.82800 0.84014 0.85221 0.86919 0.90947 0.91909 0.92613 0.93771 0.96378 0.97035 0.97475 0.99227 0.99571 0.99648 1.00862 1.02739 1.03852 1.14978 1.15903 1.16054 1.17192 1.19166 1.25971 1.29972 1.32597 1.32897 1.35642 1.35739 1.36018 1.37299 1.38700 1.43307 1.43902 1.44549 1.45811 1.47597 1.49900 1.53856 1.55475 1.57991 1.59113 1.62182 1.63425 1.67251 1.70463 1.71795 1.74537 1.74688 1.74939 1.75469 1.78990 1.78997 1.79311 1.80195 1.82041 1.82158 1.83221 1.83338 1.83650 1.83841 1.85767 1.86230 1.87219 1.87710 1.91273 1.91855 1.92642 1.94146 2.01246 2.02664 2.03294 2.03379 2.05582 2.06422 2.07015 2.07024 2.10539 2.14093 2.17832 2.22228 2.22506 2.25220 2.25983 2.26348 2.26909 2.28051 2.28332 2.29233 2.35623 2.37935 2.39072 2.40662 2.42969 2.43016 2.44773 2.47342 2.61206 2.64334 2.65616 2.67607 2.68489 2.69288 2.72984 2.73313 2.80304 2.81145 2.81226 2.90158 2.95487 2.96294 3.10461 3.19282 3.28743 3.68342 18.86341 19.02238 19.60274 56.61298 2-A. 1.05091973e+00 7.52503004e-02 6.04130461e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6712 0.1913 1.5355 3.0870 -92.4737 -112.3440 -126.6001 0.0599 -1.3299 -0.3252 17.9989 -1.8714 -16.1275 0.0599 -1.3299 -0.3252 -78.6243 -2.0271 -12.9391 -28.2637 -2.9505 -7.1114 -23.0056 0.3845 -5.9657 -6.1493 -8903.0545 -857.7530 -569.7600 -5.1522 -141.8664 -1.7592 -0.8971 28.4681 -1.4769 -1587.1400 -1845.7333 -250.7411 -8.4010 -8.2720 3.0276 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1483.4766207 0.753632 0. 0.750011 9.043E-9 2.669E-6 10.6540259,-2.449915,-8.2041109,3.2997646,7.1978091,-2.7057694 C01 [X(C6H16B1I1N1Si3)] -1.1809151 0.0302068 0.282127 -0.000005595 -0.000006848 -0.000005703 0.000001378 -0.000005238 0.000003000 0.000000778 -0.000001221 0.000002398 -0.000001551 0.000000586 0.000000044 -0.000001350 0.000000125 0.000001666 0.000006444 0.000000973 -0.000004028 -0.000001044 -0.000002523 -0.000000734 0.000000270 -0.000000115 0.000000711 -0.000000991 0.000000824 0.000003170 0.000002149 -0.000000127 0.000007849 -0.000000819 0.000000751 0.000002123 -0.000000681 0.000006750 -0.000004885 0.000002460 -0.000005127 0.000001226 -0.000003563 -0.000000178 -0.000005807 -0.000000601 0.000000991 0.000001345 0.000001878 -0.000000779 0.000002857 0.000004581 0.000003171 0.000000391 -0.000002637 -0.000001331 -0.000000459 -0.000001193 0.000003090 -0.000001931 0.000000193 0.000001052 -0.000000688 0.000001358 -0.000002853 0.000002194 -0.000002812 0.000002633 0.000000671 -0.000000939 -0.000000309 0.000000473 0.000001231 0.000001239 0.000000611 0.000001179 0.000001389 -0.000000251 0.000000290 0.000001760 -0.000001211 -0.000000977 0.000001649 -0.000001695 0.000000564 -0.000000333 -0.000003337 308.04286999999994 AuxInfo=1/0/N:19,18,20,17,21,22,28;14,1,2,6,10/E:(2,3)(4,5);(3,4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3C3C3C3C3C3HHHHHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;s22;/rC:-1.3828,-.1295,.0469;-2.124,-1.7827,-.0087;-3.4839,-1.6948,.5941;-2.2087,-2.1777,-1.4354;-1.2692,-2.6935,.7875;-2.2778,1.1247,-.9076;-3.6413,1.2592,-.3216;-1.5403,2.4037,-.7859;-2.3552,.6389,-2.3065;-.8055,.4125,1.7007;-.0259,-.667,2.3489;-.1509,1.7374,1.6051;-2.0796,.5882,2.4828;.1027,-.2394,-.5623;.4854,-1.3808,-.7087;.3798,.655,-1.333;5.628,-.2788,2.5275;6.8911,-.0434,3.0707;7.5613,1.1499,2.8059;6.9633,2.1115,1.9929;5.7006,1.8859,1.445;5.0346,.6888,1.7145;5.1086,-1.2158,2.7378;7.3526,-.8029,3.706;8.5501,1.3302,3.2328;7.4818,3.0491,1.7795;5.2379,2.6426,.8084;3.1156,.3401,.8864; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 78 C1[X(C6H16BINSi3)] 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 0 308.04286999999994 AuxInfo=1/0/N:19,18,20,17,21,22,28;14,1,2,6,10/E:(2,3)(4,5);(3,4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3C3C3C3C3C3HHHHHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;s22;/rC:-1.3828,-.1295,.0469;-2.124,-1.7827,-.0087;-3.4839,-1.6948,.5941;-2.2087,-2.1777,-1.4354;-1.2692,-2.6935,.7875;-2.2778,1.1247,-.9076;-3.6413,1.2592,-.3216;-1.5403,2.4037,-.7859;-2.3552,.6389,-2.3065;-.8055,.4125,1.7007;-.0259,-.667,2.3489;-.1509,1.7374,1.6051;-2.0796,.5882,2.4828;.1027,-.2394,-.5623;.4854,-1.3808,-.7087;.3798,.655,-1.333;5.628,-.2788,2.5275;6.8911,-.0434,3.0707;7.5613,1.1499,2.8059;6.9633,2.1115,1.9929;5.7006,1.8859,1.445;5.0346,.6888,1.7145;5.1086,-1.2158,2.7378;7.3526,-.8029,3.706;8.5501,1.3302,3.2328;7.4818,3.0491,1.7795;5.2379,2.6426,.8084;3.1156,.3401,.8864; 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 14 28 1 1 1 28 1 1 1 28 1 1 1 11 1 1 12 12 12 12 12 12 1 1 1 1 1 127 14.0030740 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 2 0 1 1 1 0 1 1 1 0 1 1 1 3 1 1 0 0 0 0 0 0 1 1 1 1 1 5 4.5500000 12.2500000 1.0000000 1.0000000 1.0000000 12.2500000 1.0000000 1.0000000 1.0000000 12.2500000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NSiH3_BH2_a_PhI.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 1 1 1 1 2 2 2 6 6 6 10 10 10 11 12 14 14 14 17 17 17 18 18 19 19 20 20 21 21 22 2 6 10 14 3 4 5 7 8 9 11 12 13 28 28 15 16 28 18 22 23 19 24 20 25 21 26 22 27 28 1.8125 1.8125 1.8336 1.6093 1.4901 1.4828 1.4813 1.4902 1.4813 1.4829 1.4809 1.4809 1.5053 3.6086 3.6248 1.2127 1.2127 3.393 1.3949 1.3962 1.0918 1.394 1.0924 1.394 1.092 1.3949 1.0924 1.3962 1.0917 2.1189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 10 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 11 11 12 10 10 1 1 1 15 15 16 18 18 22 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 11 11 11 12 12 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 11 12 14 14 14 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 28 28 28 28 28 6 10 14 10 14 14 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 28 28 15 16 28 16 28 28 22 23 23 19 24 24 20 25 25 21 26 26 22 27 27 21 28 28 12 14 22 14 22 114.397 115.2146 107.671 115.208 107.6795 94.0716 107.8789 107.2109 107.9597 110.6566 110.2114 112.7242 107.8865 107.9585 107.2078 110.2056 110.6593 112.7244 110.1859 110.2051 103.6869 116.5971 107.6571 107.6486 94.4442 93.7982 113.658 113.6489 130.2661 123.0475 86.104 86.7017 119.6474 120.0448 120.3078 120.3863 119.45 120.1637 119.6738 120.1621 120.1641 120.3863 120.1612 119.4525 119.6488 120.0435 120.3077 120.2574 119.8995 119.8431 40.7744 49.6343 132.5277 49.4794 132.4721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A56 A57 14 14 28 28 22 22 11 11 -1 -2 182.162 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8258 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 2 2 6 6 6 10 10 10 1 12 13 1 11 13 10 10 10 10 10 10 1 1 15 15 16 16 22 22 23 23 18 18 23 23 17 17 24 24 18 18 25 25 19 19 26 26 20 20 27 27 17 17 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 10 10 10 10 10 11 11 11 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 12 12 12 28 28 28 28 28 28 28 28 28 28 28 28 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 28 28 28 28 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 15 16 28 15 16 28 15 16 28 28 28 28 28 28 28 12 14 22 11 14 22 11 12 11 12 11 12 19 24 19 24 21 28 21 28 20 25 20 25 21 26 21 26 22 27 22 27 17 28 17 28 11 12 11 12 -62.1249 57.0821 178.7857 74.8024 -165.9906 -44.2869 178.2396 -62.5533 59.1503 62.0152 -178.8988 -57.1974 -74.915 44.171 165.8724 -178.3541 -59.2681 62.4333 46.6317 176.6923 -68.3387 -176.7935 -46.7329 68.2361 -65.077 64.9837 179.9527 -11.6136 135.7168 -117.5083 -135.4311 11.8993 118.6742 106.4801 -106.1895 0.5854 87.8155 -38.7411 -159.7521 -88.0481 38.4989 159.5145 20.4903 -50.844 130.3302 -20.4735 51.2563 -130.4539 26.7171 -27.7652 -91.2792 -145.7615 145.2557 90.7733 -0.0121 -179.975 179.9386 -0.0243 0.0338 -179.9546 -179.9167 0.0948 -0.0145 -179.9796 179.9481 -0.0171 0.0196 -179.9478 179.9848 0.0174 0.0019 -179.9521 179.9695 0.0155 -0.0288 179.9597 179.9252 -0.0864 51.6576 108.0507 -128.3309 -71.9378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00005 0.00011 0.00089 0.00160 0.00246 0.00314 0.00379 0.00442 0.00454 0.00549 0.01006 0.01429 0.01557 0.01592 0.01791 0.01867 0.02191 0.02246 0.02343 0.02417 0.02565 0.02724 0.02752 0.02977 0.03028 0.03362 0.03932 0.04184 0.04224 0.04360 0.04671 0.05144 0.05729 0.05912 0.06419 0.06693 0.10982 0.11008 0.11443 0.11704 0.11912 0.11956 0.12200 0.12382 0.12490 0.12773 0.13243 0.14009 0.15374 0.16385 0.16485 0.17382 0.17649 0.18948 0.19014 0.19129 0.19171 0.19215 0.19229 0.19310 0.19578 0.19804 0.21321 0.21982 0.23227 0.23456 0.23938 0.29036 0.36315 0.36388 0.36520 0.36546 0.36687 0.43231 0.43250 0.49119 0.49168 0.52802 Angle between quadratic step and forces= 77.25 degrees. 1 2 3 0.00184991 0.00000179 0.00000000 0.00000103 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.42520 3.42520 3.46503 3.04119 2.81597 2.80217 2.79928 2.81600 2.79934 2.80222 2.79853 2.79846 2.84460 6.81926 6.84986 2.29170 2.29169 6.41191 2.63595 2.63845 2.06313 2.63432 2.06435 2.63436 2.06357 2.63589 2.06433 2.63843 2.06310 4.00413 1.99660 2.01087 1.87921 2.01076 1.87936 1.64186 1.88284 1.87118 1.88425 1.93132 1.92355 1.96741 1.88298 1.88423 1.87113 1.92345 1.93137 1.96741 1.92311 1.92344 1.80968 2.03500 1.87897 1.87882 1.64836 1.63709 1.98371 1.98355 2.27357 2.14758 1.50280 1.51323 2.08824 2.09518 2.09977 2.10114 2.08480 2.09725 2.08870 2.09722 2.09726 2.10114 2.09721 2.08484 2.08827 2.09515 2.09977 2.09889 2.09264 2.09166 0.71165 0.86628 2.31304 0.86358 2.31207 3.17933 3.12110 -1.08428 0.99627 3.12040 1.30555 -2.89708 -0.77295 3.11087 -1.09176 1.03237 1.08237 -3.12237 -0.99828 -1.30751 0.77093 2.89502 -3.11287 -1.03442 1.08967 0.81388 3.08386 -1.19274 -3.08563 -0.81564 1.19094 -1.13581 1.13418 3.14077 -0.20270 2.36870 -2.05091 -2.36372 0.20768 2.07126 1.85843 -1.85336 0.01022 1.53267 -0.67616 -2.78820 -1.53673 0.67193 2.78405 0.35762 -0.88740 2.27469 -0.35733 0.89459 -2.27685 0.46630 -0.48459 -1.59312 -2.54402 2.53519 1.58429 -0.00021 -3.14116 3.14052 -0.00042 0.00059 -3.14080 -3.14014 0.00165 -0.00025 -3.14124 3.14069 -0.00030 0.00034 -3.14068 3.14133 0.00030 0.00003 -3.14076 3.14106 0.00027 -0.00050 3.14089 3.14029 -0.00151 0.90159 1.88584 -2.23980 -1.25555 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00007 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00082 0.00028 -0.00001 -0.00000 0.00084 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00008 -0.00002 0.00018 -0.00003 -0.00011 -0.00013 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00015 -0.00013 -0.00004 0.00012 -0.00014 0.00002 0.00020 -0.00021 0.00004 0.00003 -0.00011 0.00004 0.00016 -0.00022 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00006 -0.00005 -0.00048 -0.00005 -0.00036 -0.00054 0.00018 -0.00015 -0.00014 -0.00013 -0.00013 -0.00011 -0.00010 -0.00019 -0.00017 -0.00016 -0.00028 -0.00028 -0.00025 -0.00031 -0.00030 -0.00027 -0.00008 -0.00008 -0.00005 0.00046 0.00063 0.00058 0.00054 0.00071 0.00065 0.00033 0.00050 0.00045 -0.00008 0.00009 -0.00028 -0.00022 -0.00005 -0.00042 -0.00011 0.00006 -0.00031 0.00016 0.00011 0.00011 -0.00045 -0.00026 -0.00035 -0.00011 -0.00006 -0.00023 0.00013 0.00005 0.00056 0.00028 0.00015 0.00012 -0.00001 0.00008 -0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00283 -0.00316 -0.00281 -0.00314 -0.00002 0.00000 0.00007 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00082 0.00028 -0.00001 -0.00000 0.00084 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00008 -0.00002 0.00018 -0.00003 -0.00011 -0.00013 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00015 -0.00013 -0.00004 0.00012 -0.00014 0.00002 0.00020 -0.00021 0.00004 0.00003 -0.00011 0.00004 0.00016 -0.00022 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00006 -0.00005 -0.00048 -0.00005 -0.00036 -0.00054 0.00018 -0.00015 -0.00014 -0.00013 -0.00013 -0.00011 -0.00010 -0.00019 -0.00017 -0.00016 -0.00028 -0.00028 -0.00025 -0.00031 -0.00030 -0.00027 -0.00008 -0.00008 -0.00005 0.00046 0.00063 0.00058 0.00054 0.00070 0.00065 0.00033 0.00050 0.00045 -0.00008 0.00009 -0.00028 -0.00022 -0.00005 -0.00042 -0.00011 0.00006 -0.00031 0.00016 0.00011 0.00011 -0.00045 -0.00026 -0.00035 -0.00011 -0.00006 -0.00023 0.00013 0.00005 0.00056 0.00028 0.00015 0.00012 -0.00001 0.00008 -0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00283 -0.00316 -0.00281 -0.00314 3.42518 3.42520 3.46511 3.04116 2.81596 2.80218 2.79928 2.81601 2.79934 2.80220 2.79853 2.79849 2.84460 6.81844 6.85015 2.29168 2.29169 6.41274 2.63595 2.63845 2.06314 2.63433 2.06435 2.63435 2.06358 2.63589 2.06433 2.63843 2.06311 4.00411 1.99669 2.01085 1.87939 2.01073 1.87925 1.64173 1.88286 1.87117 1.88424 1.93133 1.92353 1.96743 1.88296 1.88424 1.87116 1.92346 1.93133 1.96742 1.92325 1.92331 1.80964 2.03512 1.87883 1.87884 1.64856 1.63687 1.98374 1.98358 2.27346 2.14762 1.50296 1.51301 2.08825 2.09518 2.09976 2.10113 2.08480 2.09725 2.08870 2.09722 2.09726 2.10114 2.09721 2.08484 2.08827 2.09515 2.09977 2.09888 2.09264 2.09167 0.71171 0.86623 2.31256 0.86353 2.31171 3.17879 3.12128 -1.08443 0.99613 3.12027 1.30542 -2.89719 -0.77306 3.11068 -1.09193 1.03220 1.08209 -3.12265 -0.99853 -1.30782 0.77063 2.89475 -3.11295 -1.03450 1.08962 0.81434 3.08450 -1.19215 -3.08509 -0.81494 1.19160 -1.13548 1.13468 3.14122 -0.20278 2.36879 -2.05119 -2.36394 0.20763 2.07083 1.85832 -1.85329 0.00991 1.53283 -0.67605 -2.78809 -1.53718 0.67167 2.78370 0.35751 -0.88745 2.27446 -0.35720 0.89465 -2.27630 0.46658 -0.48444 -1.59300 -2.54402 2.53527 1.58424 -0.00022 -3.14116 3.14052 -0.00042 0.00059 -3.14078 -3.14014 0.00167 -0.00025 -3.14123 3.14069 -0.00029 0.00034 -3.14068 3.14133 0.00030 0.00003 -3.14076 3.14106 0.00027 -0.00050 3.14087 3.14029 -0.00153 0.89877 1.88268 -2.24260 -1.25869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.007398 0.001850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.522782e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 285 A 272 A 272 490 285 66 65 1075.2208076861 28 28 28 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 -0.0189987513 0.000000 1.812539 0.000000 2.676611 1.490147 0.000000 2.659824 1.482845 2.445067 0.000000 2.671215 1.481318 2.437226 2.467830 0.000000 1.812539 3.047068 3.414611 3.345107 4.297640 0.000000 2.676751 3.413614 3.096618 3.886546 4.741373 1.490162 0.000000 2.671217 4.297673 4.741266 4.675230 5.341367 1.481346 2.437175 0.000000 2.659790 3.346233 3.890196 2.951902 4.675166 1.482870 2.445139 2.467875 0.000000 1.833617 3.078820 3.583199 4.302753 3.270476 3.078708 3.584468 3.269293 4.302393 0.000000 2.725671 3.347403 4.011736 4.622595 2.844392 4.345834 4.890063 4.642134 5.366903 1.480917 0.000000 2.725954 4.346034 4.889883 5.367266 4.642383 3.348525 4.015393 2.844517 4.622324 1.480879 2.519890 0.000000 2.633296 3.439583 3.278978 4.797903 3.781642 3.438290 3.279242 3.777722 4.797467 1.505297 2.410678 2.410517 0.000000 1.609327 2.765163 4.039710 3.140375 3.118728 2.765312 4.039943 3.120123 3.139217 2.524109 2.945259 2.944467 3.836689 0.000000 2.372110 2.731378 4.189456 2.902003 2.653338 3.735349 4.914173 4.293200 3.834228 3.269172 3.181154 3.934685 4.543352 1.212713 0.000000 2.371988 3.736936 4.915635 3.838635 4.292760 2.732132 4.190134 2.654017 2.903107 3.266062 3.932995 3.175809 4.540191 1.212710 2.131983 0.000000 7.438259 8.293847 9.421847 8.984758 7.511972 8.733422 9.818517 8.340232 9.377736 6.523152 5.670014 6.189700 7.756370 6.330751 6.175287 6.581785 0.000000 8.809532 9.683956 10.793584 10.376270 8.878364 10.062809 11.141592 9.589035 10.717893 7.830806 6.982389 7.410067 9.012073 7.701928 7.556784 7.891599 1.394887 0.000000 9.447010 10.503647 11.618156 11.158649 9.839846 10.516608 11.631475 9.864685 11.168459 8.471607 7.815036 7.827234 9.662639 8.300978 8.296086 8.303596 2.419955 1.394024 0.000000 8.858171 10.087144 11.206703 10.690087 9.608083 9.735783 10.887671 8.950897 10.367648 7.957796 7.529649 7.134637 9.183397 7.689261 7.839551 7.518395 2.789743 2.410557 1.394041 0.000000 7.496079 8.763318 9.894503 9.347056 8.365457 8.352793 9.528092 7.594425 8.973528 6.675738 6.334560 5.855604 7.955651 6.315302 6.519815 6.127270 2.421424 2.789734 2.419940 1.394853 0.000000 6.680836 7.766774 8.916395 8.402671 7.213631 7.780551 8.929841 7.240306 8.413084 5.846612 5.277176 5.291611 7.156246 5.510848 5.554305 5.563800 1.396207 2.412853 2.790693 2.412834 1.396199 0.000000 7.110456 7.757207 8.868813 8.478428 6.831000 8.563025 9.594004 8.350084 9.197395 6.221131 5.178289 6.137297 7.415464 6.074770 5.768784 6.514006 1.091764 2.159307 3.408359 3.881503 3.412091 2.163292 0.000000 9.494687 10.225656 11.309694 10.942715 9.296572 10.851051 11.888575 10.466231 11.509536 8.488326 7.503414 8.195673 9.612327 8.431907 8.184219 8.725633 2.153471 1.092406 2.160330 3.402956 3.882127 3.400590 2.478611 0.000000 10.532956 11.581589 12.685869 12.241330 10.889785 11.594341 12.699156 10.914123 12.250987 9.524505 8.849690 8.861323 10.681914 9.392842 9.376779 9.383834 3.409511 2.159973 1.091997 2.160009 3.409505 3.882690 4.309434 2.491600 0.000000 9.575269 10.900167 12.006497 11.469996 10.513796 10.304015 11.460386 9.401856 10.921057 8.696905 8.396288 7.746534 9.897962 8.411251 8.646612 8.115251 3.882128 3.402928 2.160311 1.092397 2.153460 3.400578 4.973890 4.308828 2.491604 0.000000 7.217854 8.628261 9.743111 9.149947 8.415179 7.857078 9.057035 6.967203 8.448152 6.503187 6.405694 5.522054 7.782599 6.046049 6.408962 5.668938 3.412077 3.881478 3.408325 2.159249 1.091747 2.163270 4.315802 4.973873 4.309412 2.478585 0.000000 4.600139 5.723733 6.912356 6.330842 5.332837 5.737891 6.925306 5.360252 6.341440 4.005408 3.608597 3.624792 5.440604 3.393034 3.524796 3.536928 3.064072 4.378605 4.909589 4.378002 3.063241 2.118896 3.133713 5.216144 6.001585 5.215264 3.132262 0.000000 C6H16BINSi3(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 0 308.04286999999994 AuxInfo=1/0/N:19,18,20,17,21,22,28;14,1,2,6,10/E:(2,3)(4,5);(3,4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3C3C3C3C3C3HHHHHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;s22;/rC:3.5844,.0029,.0538;4.5187,1.4835,-.4156;5.6489,1.6346,.5437;5.0262,1.2642,-1.7915;3.6077,2.6477,-.3205;4.5318,-1.5397,-.0355;5.6639,-1.4381,.9282;3.6314,-2.6516,.3484;5.0365,-1.6648,-1.4242;2.5273,.1852,1.5409;1.7488,1.4425,1.4635;1.7577,-1.0578,1.7768;3.517,.3296,2.6659;2.3387,-.1293,-.9564;2.1569,.858,-1.6368;2.1628,-1.2568,-1.3668;-3.7539,1.2166,.1147;-5.1348,1.2347,.3111;-5.858,.0435,.3436;-5.1947,-1.1714,.1782;-3.8141,-1.2004,-.0187;-3.0956,-.0036,-.0497;-3.1931,2.153,.0893;-5.6466,2.1913,.439;-6.939,.0619,.4972;-5.7537,-2.1096,.2014;-3.3003,-2.1549,-.1483;-.998,-.0405,-.347; 1.3640139 0.1393296 0.1347592 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -1483.47662071840 -1483.47662072 1 0.7536 1.292563833878e+03 -5.580513018390e+03 1.729270754859e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572694340 LenY= 1572612674 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. 0.7536 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 8513 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= 84 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 3.11D-14 1.15D-09 XBig12= 2.59D+02 6.30D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.11D-14 1.15D-09 XBig12= 1.72D+01 1.40D+00. 84 vectors produced by pass 2 Test12= 3.11D-14 1.15D-09 XBig12= 4.96D-01 8.27D-02. 84 vectors produced by pass 3 Test12= 3.11D-14 1.15D-09 XBig12= 1.17D-02 1.27D-02. 84 vectors produced by pass 4 Test12= 3.11D-14 1.15D-09 XBig12= 1.77D-04 2.12D-03. 84 vectors produced by pass 5 Test12= 3.11D-14 1.15D-09 XBig12= 2.51D-06 3.14D-04. 84 vectors produced by pass 6 Test12= 3.11D-14 1.15D-09 XBig12= 2.38D-08 1.97D-05. 47 vectors produced by pass 7 Test12= 3.11D-14 1.15D-09 XBig12= 1.81D-10 1.19D-06. 7 vectors produced by pass 8 Test12= 3.11D-14 1.15D-09 XBig12= 1.73D-12 1.26D-07. 3 vectors produced by pass 9 Test12= 3.11D-14 1.15D-09 XBig12= 1.75D-14 1.83D-08. 1 vectors produced by pass 10 Test12= 3.11D-14 1.15D-09 XBig12= 2.12D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 646 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.536 -0.074 168.284 -8.462 3.346 136.239 251.728 0.292 197.976 -7.688 4.121 157.154 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 N Si H H H Si H H H Si H H H B H H C C C C C C H H H H H I 14 29 1 1 1 29 1 1 1 29 1 1 1 11 1 1 13 13 13 13 13 13 1 1 1 1 1 127 0.02791 0.01408 0.00178 -0.00026 0.00071 0.01431 0.00182 0.00071 -0.00026 0.00152 0.00454 0.00457 0.01272 0.13254 -0.00535 -0.00539 -0.00077 0.00253 -0.00065 0.00261 -0.00060 0.04673 0.00034 0.00011 0.00005 0.00011 0.00035 0.00013 9.01757 -12.51603 7.97036 -1.14625 3.16069 -12.71610 8.12953 3.17019 -1.14788 -1.35519 20.30033 20.41425 56.83607 190.10761 -23.92067 -24.07970 -0.86608 2.84391 -0.73244 2.93405 -0.67650 52.52972 1.53635 0.47267 0.21712 0.48239 1.57781 0.11675 3.21769 -4.46603 2.84402 -0.40901 1.12781 -4.53742 2.90082 1.13120 -0.40959 -0.48357 7.24366 7.28431 20.28052 67.83512 -8.53549 -8.59224 -0.30904 1.01478 -0.26135 1.04694 -0.24139 18.74391 0.54821 0.16866 0.07747 0.17213 0.56300 0.04166 3.00794 -4.17490 2.65863 -0.38235 1.05429 -4.24163 2.71172 1.05746 -0.38289 -0.45204 6.77146 6.80946 18.95847 63.41307 -7.97908 -8.03212 -0.28889 0.94863 -0.24432 0.97869 -0.22566 17.52203 0.51247 0.15766 0.07242 0.16091 0.52630 0.03894 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 0.032265 -0.009829 0.002006 0.003046 -0.001050 -0.009980 0.002039 -0.000992 0.003110 -0.000233 -0.006410 -0.006430 -0.000479 0.080671 -0.013357 -0.013502 0.002542 0.002065 0.002559 0.002169 0.002885 0.054765 0.000664 0.000480 0.000357 0.000527 0.000715 -0.007728 -0.037538 0.023188 -0.000471 -0.001718 0.004320 0.020006 -0.000987 0.003478 -0.000759 -0.010139 0.000761 -0.002884 -0.002798 -0.177900 0.008912 0.021470 0.003635 -0.002342 0.001153 -0.002408 0.003576 -0.033155 0.000614 -0.000010 -0.000055 -0.000041 0.000581 0.003739 0.005273 -0.013360 -0.001534 -0.001329 -0.003271 -0.010026 -0.001053 -0.002486 -0.002352 0.010372 0.005649 0.009313 0.003278 0.097229 0.004445 -0.007969 -0.006177 0.000277 -0.003712 0.000238 -0.006461 -0.021610 -0.001278 -0.000470 -0.000302 -0.000486 -0.001296 0.003989 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 -0.008626 -0.000855 0.002186 0.003836 0.003835 0.000293 -0.001746 -0.003715 -0.004163 0.001887 -0.001742 0.001776 0.000387 -0.034836 -0.012522 0.008702 -0.003284 -0.000636 0.000019 0.000441 0.003628 -0.001460 -0.001215 -0.000578 -0.000003 0.000574 0.001222 0.000146 -0.069973 -0.000667 0.001401 -0.001904 0.000093 -0.000770 0.001904 0.001057 -0.000914 0.014541 0.000460 0.000075 0.003020 -0.279790 -0.012751 -0.015605 -0.001871 -0.000159 -0.000893 -0.000120 -0.001568 -0.010579 -0.000180 -0.000132 -0.000087 -0.000074 -0.000059 0.000442 0.005271 0.002376 0.000880 -0.002087 0.000642 -0.010894 -0.001004 -0.002373 0.001929 0.002664 0.008332 -0.006147 0.000785 0.034753 -0.026204 0.021743 0.001715 -0.000064 0.000292 -0.000220 -0.000537 -0.000390 0.000255 0.000097 0.000016 -0.000042 -0.000036 0.000116 0.6389 0.0987 0.763 -0.0032 0.9921 -0.1256 0.7693 -0.0777 -0.6341 -0.0526 -0.0382 0.0908 -2.03 -1.472 3.502 -0.724 -0.525 1.25 -0.677 -0.491 1.168 1 N 14 0.1601 -0.0599 0.9853 0.9867 0.037 -0.1581 -0.027 0.9975 0.065 -0.0136 -0.0098 0.0234 1.444 1.035 -2.479 0.515 0.369 -0.884 0.482 0.345 -0.827 2 Si 29 -0.1685 -0.2905 0.9419 -0.5415 0.8258 0.1578 0.8237 0.4835 0.2964 -0.0021 -0.0017 0.0038 -1.097 -0.927 2.024 -0.391 -0.331 0.722 -0.366 -0.309 0.675 3 H 1 -0.3495 0.8541 0.3853 0.4769 -0.1918 0.8578 0.8065 0.4835 -0.3403 -0.0042 -0.0019 0.0061 -2.256 -1.025 3.281 -0.805 -0.366 1.171 -0.753 -0.342 1.094 4 H 1 0.407 -0.2736 0.8715 0.7894 -0.3746 -0.4863 0.4596 0.8859 0.0635 -0.0034 -0.0029 0.0064 -1.829 -1.562 3.391 -0.653 -0.557 1.21 -0.61 -0.521 1.131 5 H 1 0.1716 0.3018 0.9378 0.985 -0.0675 -0.1585 0.0154 0.951 -0.3089 -0.0137 -0.0099 0.0235 1.451 1.048 -2.498 0.518 0.374 -0.891 0.484 0.349 -0.833 6 Si 29 -0.1789 0.5031 0.8455 0.532 0.7724 -0.347 0.8277 -0.3877 0.4058 -0.0021 -0.0017 0.0038 -1.095 -0.927 2.023 -0.391 -0.331 0.722 -0.365 -0.309 0.675 7 H 1 0.4048 0.4849 0.7752 0.7868 0.2472 -0.5655 -0.4659 0.8389 -0.2814 -0.0034 -0.0029 0.0063 -1.824 -1.557 3.381 -0.651 -0.556 1.206 -0.608 -0.52 1.128 8 H 1 0.3436 0.735 -0.5846 0.4747 0.4012 0.7834 0.8103 -0.5467 -0.211 -0.0042 -0.0019 0.0062 -2.262 -1.023 3.285 -0.807 -0.365 1.172 -0.754 -0.341 1.096 9 H 1 -0.2432 0.9689 0.0458 0.7846 0.2243 -0.5779 0.5702 0.1046 0.8148 -0.0105 -0.0104 0.0209 1.112 1.104 -2.216 0.397 0.394 -0.791 0.371 0.368 -0.739 10 Si 29 0.7982 0.4982 -0.3387 -0.6013 0.6241 -0.4989 -0.0372 0.6018 0.7978 -0.0077 -0.0042 0.0119 -4.104 -2.252 6.356 -1.465 -0.803 2.268 -1.369 -0.751 2.12 11 H 1 0.8023 -0.5602 -0.2061 0.5959 0.7323 0.3296 -0.0338 -0.3873 0.9213 -0.0077 -0.0042 0.0119 -4.102 -2.244 6.346 -1.464 -0.801 2.265 -1.368 -0.749 2.117 12 H 1 -0.003 0.9922 -0.1246 0.8761 -0.0575 -0.4788 0.4822 0.1106 0.8691 -0.0029 -0.0022 0.0051 -1.546 -1.15 2.696 -0.552 -0.41 0.962 -0.516 -0.384 0.899 13 H 1 0.7201 0.0889 0.6882 -0.0023 0.9921 -0.1257 -0.6939 0.0889 0.7146 -0.191 -0.1822 0.3733 -32.708 -31.199 63.907 -11.671 -11.133 22.803 -10.91 -10.407 21.317 14 B 11 0.6432 0.5221 0.5601 0.7656 -0.4243 -0.4836 -0.0148 0.7398 -0.6726 -0.0346 0.0016 0.033 -18.474 0.874 17.6 -6.592 0.312 6.28 -6.162 0.292 5.871 15 H 1 0.6459 -0.361 0.6727 0.7634 0.2947 -0.5748 0.0092 0.8848 0.4659 -0.0346 0.0016 0.033 -18.471 0.858 17.613 -6.591 0.306 6.285 -6.161 0.286 5.875 16 H 1 0.159 -0.1125 0.9809 0.7508 0.659 -0.0461 -0.6412 0.7437 0.1892 -0.0067 -2.0E-4 0.0069 -0.896 -0.03 0.926 -0.32 -0.011 0.331 -0.299 -0.01 0.309 17 C 13 0.141 0.9895 0.0316 0.0732 -0.0423 0.9964 0.9873 -0.1382 -0.0783 -0.0024 3.0E-4 0.0022 -0.327 0.036 0.291 -0.117 0.013 0.104 -0.109 0.012 0.097 18 C 13 0.1379 -0.0582 0.9887 0.0219 0.9982 0.0557 0.9902 -0.014 -0.1389 -0.0039 0.0012 0.0027 -0.517 0.157 0.36 -0.185 0.056 0.129 -0.173 0.052 0.12 19 C 13 -0.0925 0.9928 0.0765 0.0777 -0.0694 0.9946 0.9927 0.098 -0.0707 -0.0025 2.0E-4 0.0022 -0.331 0.033 0.298 -0.118 0.012 0.106 -0.11 0.011 0.099 20 C 13 0.1634 -0.0061 0.9865 0.7173 -0.6859 -0.1231 0.6774 0.7277 -0.1077 -0.0067 -3.0E-4 0.007 -0.901 -0.042 0.944 -0.322 -0.015 0.337 -0.301 -0.014 0.315 21 C 13 0.0231 0.9982 0.0547 0.1335 -0.0573 0.9894 0.9908 -0.0156 -0.1346 -0.0332 -0.023 0.0562 -4.457 -3.088 7.545 -1.59 -1.102 2.692 -1.487 -1.03 2.517 22 C 13 0.0158 -0.1216 0.9925 0.7046 0.7056 0.0752 0.7094 -0.6981 -0.0968 -0.0013 -6.0E-4 0.0019 -0.7 -0.305 1.006 -0.25 -0.109 0.359 -0.234 -0.102 0.335 23 H 1 0.0537 -0.136 0.9893 0.5594 0.8248 0.083 0.8272 -0.5489 -0.1203 -5.0E-4 -4.0E-4 9.0E-4 -0.262 -0.209 0.471 -0.093 -0.075 0.168 -0.087 -0.07 0.157 24 H 1 0.1283 -0.0607 0.9899 0.0187 0.9981 0.0588 0.9916 -0.011 -0.1291 -3.0E-4 -1.0E-4 4.0E-4 -0.168 -0.029 0.197 -0.06 -0.01 0.07 -0.056 -0.01 0.066 25 H 1 0.0725 -4.0E-4 0.9974 -0.5248 0.8504 0.0385 0.8482 0.5262 -0.0615 -5.0E-4 -4.0E-4 9.0E-4 -0.262 -0.212 0.474 -0.094 -0.076 0.169 -0.087 -0.071 0.158 26 H 1 0.0288 6.0E-4 0.9996 -0.687 0.7264 0.0193 0.7261 0.6873 -0.0213 -0.0013 -6.0E-4 0.0019 -0.692 -0.307 0.999 -0.247 -0.11 0.357 -0.231 -0.102 0.333 27 H 1 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT2557.100S 2025-06-18T18:43:41.000 -66.31105 -66.31105 -66.30441 -14.49417 -10.33471 -10.30651 -10.30641 -10.30555 -10.30546 -10.30368 -6.94331 -6.84716 -5.44171 -5.44171 -5.43272 -4.96631 -4.95028 -4.95009 -3.79133 -3.79131 -3.78853 -3.78851 -3.78835 -3.78834 -3.78283 -3.77946 -3.77930 -2.00010 -1.99510 -1.99502 -1.98138 -1.98138 -0.99503 -0.95522 -0.85245 -0.84104 -0.76676 -0.69631 -0.68298 -0.68293 -0.67564 -0.63709 -0.60379 -0.59757 -0.54399 -0.53473 -0.52435 -0.51898 -0.50921 -0.48524 -0.47328 -0.46695 -0.45785 -0.45676 -0.44762 -0.44358 -0.43727 -0.43062 -0.42516 -0.40019 -0.39323 -0.36409 -0.33424 -0.32296 -0.29847 -0.22058 0.03838 0.05656 0.05953 0.06621 0.08729 0.09209 0.11251 0.11314 0.12156 0.13271 0.14834 0.15351 0.15668 0.16470 0.17632 0.18486 0.19703 0.20578 0.22633 0.22764 0.23358 0.23522 0.24237 0.25387 0.29373 0.31684 0.31811 0.33642 0.34685 0.35081 0.36390 0.36794 0.36902 0.37319 0.37485 0.40603 0.41035 0.41616 0.41924 0.43180 0.43717 0.44527 0.44656 0.44752 0.47426 0.47678 0.48600 0.48688 0.49851 0.49951 0.50464 0.52077 0.52102 0.54177 0.54776 0.56304 0.56577 0.56794 0.57334 0.57564 0.57785 0.60992 0.62321 0.62538 0.62898 0.63470 0.64931 0.65604 0.66163 0.66263 0.66764 0.67782 0.69775 0.69918 0.71582 0.72444 0.72592 0.73289 0.73845 0.74756 0.75077 0.76342 0.76979 0.77731 0.77961 0.79441 0.81563 0.82280 0.82530 0.83932 0.85211 0.86193 0.90595 0.91851 0.92437 0.93646 0.96218 0.97021 0.97376 0.99119 0.99351 0.99527 1.00763 1.02403 1.03789 1.14327 1.14444 1.15615 1.17028 1.17938 1.25966 1.29198 1.32585 1.32880 1.33957 1.35634 1.36014 1.37245 1.38683 1.42122 1.43858 1.43946 1.45536 1.45679 1.49444 1.53307 1.55311 1.57949 1.59034 1.61546 1.63339 1.66982 1.70263 1.71299 1.74273 1.74592 1.74908 1.75451 1.78869 1.78949 1.79110 1.79874 1.81987 1.82052 1.83147 1.83291 1.83642 1.83811 1.85502 1.85931 1.87168 1.87685 1.90519 1.91036 1.91741 1.94103 2.01176 2.02127 2.03279 2.03312 2.05536 2.06416 2.06809 2.07016 2.10448 2.13742 2.17821 2.22221 2.22457 2.25043 2.25917 2.26298 2.26846 2.27992 2.28127 2.29094 2.35554 2.37872 2.39069 2.40581 2.42911 2.43008 2.44161 2.47095 2.61188 2.63909 2.65419 2.67236 2.68479 2.69236 2.72430 2.72947 2.79800 2.81143 2.81220 2.90029 2.95467 2.96277 3.10419 3.19264 3.28715 3.68311 18.86312 19.02208 19.60309 56.61291 -66.31100 -66.31099 -66.30442 -14.49378 -10.33376 -10.30654 -10.30644 -10.30550 -10.30540 -10.30371 -6.94319 -6.84129 -5.44166 -5.44165 -5.43275 -4.96638 -4.95012 -4.94993 -3.79125 -3.79123 -3.78850 -3.78848 -3.78828 -3.78826 -3.78286 -3.77950 -3.77933 -2.00001 -1.99507 -1.99499 -1.98121 -1.98120 -0.99141 -0.95470 -0.85144 -0.84090 -0.76615 -0.69607 -0.68210 -0.67693 -0.67437 -0.63179 -0.60232 -0.58664 -0.54353 -0.53425 -0.52275 -0.51420 -0.50905 -0.48264 -0.46683 -0.46563 -0.45656 -0.45392 -0.44676 -0.43933 -0.43556 -0.43033 -0.41988 -0.39660 -0.38750 -0.36338 -0.33433 -0.32236 -0.29789 0.00855 0.04045 0.05736 0.05945 0.07651 0.08748 0.10404 0.11406 0.11490 0.12748 0.13444 0.15515 0.15531 0.15808 0.16585 0.18494 0.18815 0.19754 0.20649 0.22720 0.22815 0.23385 0.24172 0.24781 0.26607 0.29451 0.31766 0.31908 0.34011 0.34759 0.35118 0.36524 0.36867 0.37299 0.37493 0.37591 0.40719 0.41325 0.41736 0.41965 0.43244 0.44025 0.44580 0.44736 0.44898 0.47489 0.48574 0.48847 0.49613 0.49955 0.50062 0.51456 0.52129 0.52196 0.54354 0.54960 0.56418 0.56663 0.56842 0.57539 0.57599 0.57930 0.61133 0.62435 0.62728 0.62912 0.63675 0.65183 0.65636 0.66242 0.66315 0.66960 0.67868 0.69889 0.70031 0.71604 0.72485 0.72657 0.73365 0.73879 0.74807 0.75133 0.76539 0.77068 0.78242 0.78795 0.79745 0.81707 0.82380 0.82800 0.84014 0.85221 0.86919 0.90947 0.91909 0.92613 0.93771 0.96378 0.97035 0.97475 0.99227 0.99571 0.99648 1.00862 1.02739 1.03852 1.14978 1.15903 1.16054 1.17192 1.19166 1.25971 1.29972 1.32597 1.32897 1.35642 1.35739 1.36018 1.37299 1.38700 1.43307 1.43902 1.44549 1.45811 1.47597 1.49900 1.53856 1.55475 1.57991 1.59113 1.62182 1.63425 1.67251 1.70463 1.71795 1.74537 1.74688 1.74939 1.75469 1.78990 1.78997 1.79311 1.80195 1.82041 1.82158 1.83221 1.83338 1.83650 1.83841 1.85767 1.86230 1.87219 1.87710 1.91273 1.91855 1.92642 1.94146 2.01246 2.02664 2.03294 2.03379 2.05582 2.06422 2.07015 2.07024 2.10539 2.14093 2.17832 2.22228 2.22506 2.25220 2.25983 2.26348 2.26909 2.28051 2.28332 2.29233 2.35623 2.37935 2.39072 2.40662 2.42969 2.43016 2.44773 2.47341 2.61206 2.64334 2.65616 2.67607 2.68489 2.69288 2.72984 2.73313 2.80304 2.81145 2.81226 2.90158 2.95487 2.96294 3.10461 3.19282 3.28743 3.68342 18.86341 19.02238 19.60274 56.61298 2-A. 1.05092028e+00 7.52508571e-02 6.04131110e-01 2.93535605e+02 -7.36744746e-02 1.68284320e+02 -8.46170669e+00 3.34640601e+00 1.36239419e+02 -6.0296 -2.1682 0.0011 0.0014 0.0016 2.9483 6.4743 10.4003 18.3584 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.0645 10.2769 18.3269 25.3272 36.8710 67.0644 118.0906 149.4664 162.1386 167.5802 199.4238 222.5772 228.4609 230.2550 250.4150 261.1558 267.8548 342.9161 416.9466 473.6455 474.7876 598.4012 624.2108 629.5886 636.3980 642.4517 673.5162 674.2943 675.9715 706.4981 719.3590 763.2780 801.1298 855.4527 868.5050 870.5620 886.7699 925.9427 935.6098 937.4565 938.2047 945.0159 955.6121 964.0099 980.2188 991.7897 1011.7848 1012.3923 1022.5840 1035.3789 1054.2338 1097.3270 1104.2460 1177.3699 1178.4325 1200.8426 1322.1546 1357.9336 1481.0321 1518.0333 1668.3885 1671.9756 2212.0259 2268.3866 2270.8300 2276.2954 2278.5355 2284.6779 2289.8675 2296.3039 2296.9419 2528.1195 2636.9940 3201.8719 3209.7121 3219.4872 3224.6097 3230.2580 3.8034 4.6194 8.2868 6.7996 9.8664 5.4704 1.2074 2.2951 4.2549 2.0806 3.0036 1.6984 4.4094 2.7557 1.6745 1.3601 6.3637 1.2724 2.8506 5.8738 3.4634 1.4346 1.1551 6.4052 1.3867 1.2147 1.4226 6.1541 1.2049 1.2990 1.9171 1.6092 1.8519 1.4508 1.2498 2.7738 1.6884 1.0547 1.0549 1.0853 1.0467 1.3638 1.0457 1.0445 1.0547 1.1604 1.3830 6.4591 1.8976 1.3299 3.5713 2.0878 1.4973 1.0968 1.0908 1.1100 1.5233 3.9637 2.3073 2.2642 6.3420 6.0836 1.0424 1.0305 1.0225 1.0314 1.0412 1.0392 1.0520 1.0503 1.0529 1.0427 1.1337 1.0860 1.0901 1.0940 1.0972 1.1011 0.0001 0.0003 0.0016 0.0026 0.0079 0.0145 0.0099 0.0302 0.0659 0.0344 0.0704 0.0496 0.1356 0.0861 0.0619 0.0547 0.2690 0.0882 0.2920 0.7764 0.4600 0.3027 0.2652 1.4959 0.3309 0.2954 0.3802 1.6486 0.3244 0.3820 0.5845 0.5524 0.7003 0.6255 0.5554 1.2386 0.7823 0.5328 0.5441 0.5619 0.5428 0.7176 0.5626 0.5719 0.5971 0.6725 0.8342 3.9005 1.1691 0.8400 2.3386 1.4812 1.0757 0.8958 0.8925 0.9431 1.5689 4.3064 2.9819 3.0741 10.4009 10.0200 3.0053 3.1242 3.1067 3.1486 3.1850 3.1960 3.2502 3.2632 3.2728 3.9264 4.6448 6.5595 6.6166 6.6811 6.7217 6.7696 0.0695 0.9260 0.8631 0.0008 3.2577 1.2185 0.3250 18.2784 3.5978 0.8565 4.3326 2.7922 0.9758 26.3181 10.6191 5.7273 6.0787 6.1467 0.0006 31.4788 14.1223 43.5291 0.1244 0.1449 9.1812 1.6635 5.4922 6.8106 3.1055 27.3998 26.1773 34.9990 124.0601 278.6533 0.0765 242.4830 154.3246 120.0129 160.2458 148.5738 115.5576 0.7598 29.4895 56.9051 49.4029 46.0069 0.0697 19.5620 111.2312 0.0091 8.1993 2.2971 5.5671 0.0161 20.7935 0.5187 0.9497 0.8130 8.9289 24.7455 1.4718 33.7602 207.9705 18.4929 60.4242 210.8345 27.1911 77.2317 0.5002 67.7810 114.2888 34.2769 97.7979 0.1884 4.0829 1.4302 9.3256 20.0877 -0.00 -0.00 0.00 -0.00 0.02 0.09 -0.00 -0.03 0.10 0.00 0.10 0.08 -0.00 0.02 0.15 -0.01 -0.00 -0.09 -0.01 -0.06 -0.08 -0.01 -0.02 -0.15 -0.00 0.08 -0.09 -0.00 -0.09 0.01 -0.00 -0.08 0.08 -0.01 -0.10 -0.06 -0.01 -0.15 0.02 -0.00 0.05 -0.01 0.00 0.09 0.05 0.00 0.08 -0.08 -0.03 0.01 -0.21 -0.03 0.01 -0.21 0.00 -0.01 0.01 0.04 -0.02 0.22 0.04 -0.01 0.22 0.00 0.00 0.00 -0.06 0.02 -0.38 -0.06 0.01 -0.38 0.00 -0.02 0.01 0.07 -0.03 0.39 0.07 -0.02 0.38 0.00 0.01 -0.01 0.01 -0.02 -0.00 -0.18 0.08 -0.03 -0.22 0.26 -0.01 -0.12 0.10 -0.01 -0.33 -0.03 -0.10 0.18 0.09 -0.01 0.23 0.25 -0.08 0.34 -0.00 0.10 0.11 0.09 -0.03 0.02 -0.13 0.02 -0.05 -0.16 0.06 0.08 -0.17 0.00 0.02 -0.11 0.01 -0.00 -0.18 0.03 -0.05 -0.26 -0.08 0.04 -0.23 0.16 0.03 0.05 -0.02 0.03 0.09 -0.03 -0.01 0.11 -0.04 -0.04 0.09 -0.02 -0.04 0.05 -0.01 -0.00 0.03 -0.01 0.06 0.03 -0.02 0.06 0.11 -0.04 -0.01 0.15 -0.05 -0.07 0.11 -0.03 -0.07 0.04 -0.00 -0.00 -0.03 0.02 0.04 -0.00 -0.06 0.05 -0.02 -0.11 0.13 -0.07 -0.21 -0.08 -0.02 -0.16 0.09 0.00 -0.02 -0.01 -0.03 -0.13 0.05 -0.07 -0.20 -0.01 -0.01 -0.09 -0.10 -0.02 -0.16 0.13 0.02 0.01 0.13 0.02 0.06 0.15 0.02 0.07 0.21 0.02 -0.06 -0.04 0.04 0.03 -0.08 0.06 0.08 -0.08 0.05 0.01 -0.07 -0.01 -0.09 -0.09 -0.03 -0.23 -0.07 -0.04 -0.30 -0.04 -0.03 -0.22 -0.02 -0.02 -0.08 -0.03 -0.01 -0.02 -0.08 -0.01 -0.05 -0.11 -0.04 -0.30 -0.09 -0.05 -0.41 -0.03 -0.04 -0.27 0.00 -0.01 -0.02 -0.01 0.02 0.16 0.00 -0.10 0.01 -0.07 -0.08 -0.07 -0.12 0.06 -0.04 -0.01 -0.16 -0.03 -0.15 -0.13 -0.20 0.08 -0.06 0.08 0.12 0.07 0.01 0.15 -0.07 0.22 0.01 -0.15 0.06 0.00 -0.08 0.01 0.04 -0.06 -0.01 -0.03 -0.05 0.02 0.00 -0.10 0.01 0.00 -0.21 0.03 0.04 -0.31 -0.13 -0.04 -0.27 0.20 -0.09 -0.04 0.01 -0.09 -0.15 0.02 -0.00 -0.21 0.02 0.09 -0.15 0.01 0.09 -0.05 0.00 -0.00 0.01 -0.00 -0.16 -0.00 0.01 -0.16 -0.19 0.03 -0.00 -0.29 0.03 0.16 -0.20 0.01 0.16 -0.01 -0.01 -0.00 0.15 -0.01 -0.25 -0.00 -0.00 -0.27 -0.00 -0.05 -0.27 0.04 -0.05 -0.25 -0.04 -0.04 -0.28 -0.01 -0.09 -0.25 -0.01 -0.05 -0.25 -0.03 -0.05 -0.26 -0.01 -0.05 -0.26 0.02 -0.05 -0.12 0.01 0.07 -0.11 0.01 0.08 -0.15 0.03 0.06 -0.07 -0.02 0.03 -0.21 -0.01 -0.05 -0.16 -0.02 -0.08 -0.17 -0.02 -0.05 0.11 -0.00 -0.00 0.11 -0.00 -0.03 0.11 -0.00 -0.05 0.11 -0.00 -0.04 0.12 0.00 -0.02 0.12 0.00 0.00 0.11 -0.00 0.01 0.11 -0.00 -0.04 0.11 -0.00 -0.07 0.11 -0.00 -0.06 0.12 0.00 -0.01 0.13 0.00 0.03 0.00 0.01 0.09 -0.04 -0.01 -0.06 0.10 -0.02 -0.22 -0.24 -0.03 -0.12 -0.01 0.01 0.07 -0.04 -0.01 -0.06 0.07 -0.06 -0.18 -0.02 -0.00 0.02 -0.20 0.02 -0.11 0.22 0.03 0.24 0.17 0.01 0.30 0.26 0.03 0.33 0.35 0.07 0.11 -0.09 0.02 0.20 -0.15 0.04 0.24 -0.10 0.03 0.18 -0.01 -0.00 -0.02 -0.00 -0.00 0.03 -0.00 -0.00 0.06 -0.01 -0.00 0.03 -0.02 -0.00 -0.02 -0.02 -0.00 -0.05 -0.01 -0.00 -0.04 0.00 -0.00 0.05 0.00 0.00 0.11 -0.01 0.00 0.05 -0.02 -0.00 -0.04 -0.02 -0.01 -0.07 -0.00 -0.01 -0.00 -0.02 -0.01 -0.04 0.18 -0.15 -0.26 -0.30 0.11 -0.17 0.05 0.02 0.27 0.02 0.00 0.05 -0.18 -0.08 0.29 -0.05 -0.05 -0.27 0.31 0.15 0.14 -0.01 -0.03 -0.00 -0.15 -0.13 -0.02 0.15 -0.12 0.04 -0.01 0.12 -0.02 -0.00 0.04 -0.01 -0.14 0.19 0.24 0.13 0.13 -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 0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.04 0.00 0.02 0.04 -0.02 -0.02 0.24 -0.17 -0.23 -0.25 0.08 -0.14 0.12 0.03 0.25 0.04 0.01 -0.03 0.24 0.11 -0.28 0.12 0.04 0.25 -0.26 -0.11 -0.12 -0.11 -0.00 -0.05 -0.09 0.02 -0.00 -0.08 -0.02 0.02 -0.13 0.01 -0.02 -0.10 0.02 0.22 -0.22 0.03 0.26 -0.20 0.02 0.25 0.01 0.00 -0.05 0.02 -0.00 0.01 0.03 -0.00 0.05 0.02 -0.00 0.01 0.01 0.00 -0.05 0.01 0.00 -0.06 0.01 0.00 -0.07 0.03 -0.00 0.03 0.04 -0.00 0.11 0.02 -0.00 0.03 0.01 0.00 -0.07 0.01 -0.00 0.01 0.01 0.01 0.02 0.02 -0.01 -0.03 0.11 -0.06 -0.13 -0.11 -0.00 -0.07 0.07 0.02 0.07 0.01 0.01 0.00 0.11 0.06 -0.12 0.05 0.03 0.14 -0.13 -0.05 -0.04 -0.04 -0.02 0.00 0.02 0.02 0.06 -0.08 0.00 -0.03 -0.04 -0.11 0.02 -0.04 0.04 0.08 -0.05 0.04 0.10 -0.09 0.04 0.10 0.04 -0.02 0.23 0.00 0.00 -0.04 -0.03 0.02 -0.24 -0.00 0.00 -0.04 0.04 -0.02 0.23 0.04 -0.02 0.27 0.06 -0.02 0.32 -0.01 0.01 -0.14 -0.07 0.03 -0.53 -0.02 0.01 -0.14 0.05 -0.02 0.32 -0.01 0.00 -0.04 -0.00 -0.05 0.00 -0.02 -0.01 0.09 0.01 -0.08 0.06 -0.08 0.14 0.04 -0.05 -0.04 0.23 0.02 -0.03 -0.08 -0.01 -0.09 -0.03 0.05 -0.09 -0.21 0.08 0.12 -0.07 -0.00 0.11 -0.02 -0.27 -0.07 -0.27 0.27 -0.01 0.28 -0.00 0.60 -0.08 -0.00 -0.16 0.02 -0.13 -0.16 0.05 0.11 -0.17 -0.00 -0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.01 0.01 0.02 0.01 0.01 0.03 -0.01 0.01 0.03 -0.01 -0.00 -0.01 -0.00 -0.01 -0.05 0.01 -0.00 -0.01 0.02 0.01 0.03 -0.00 0.00 -0.00 0.11 -0.00 -0.07 -0.06 0.14 0.03 0.04 0.11 -0.09 -0.22 0.43 -0.07 -0.18 0.02 0.34 -0.07 -0.13 0.07 0.05 -0.12 -0.07 -0.19 0.07 0.37 -0.24 -0.45 0.04 0.07 -0.02 -0.09 0.07 -0.01 -0.03 0.10 -0.02 -0.03 0.10 -0.01 -0.11 0.04 0.01 0.03 -0.01 0.01 0.04 0.00 0.01 0.04 0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.02 0.07 -0.03 0.07 0.02 -0.02 -0.03 0.07 0.09 0.20 -0.10 0.05 0.08 0.04 -0.21 -0.06 0.05 0.02 0.01 0.13 -0.07 -0.05 0.10 0.21 -0.17 -0.11 0.00 0.01 -0.07 0.00 -0.37 -0.31 -0.01 0.40 -0.30 0.11 0.03 0.30 -0.06 -0.03 -0.07 0.00 -0.25 -0.04 0.11 0.18 -0.07 -0.10 -0.02 0.03 0.01 -0.02 -0.00 0.00 0.00 -0.02 -0.00 0.02 -0.00 -0.00 0.02 0.03 0.00 0.00 0.04 0.00 -0.04 0.04 0.01 -0.04 -0.01 0.00 -0.00 -0.04 -0.01 0.04 -0.01 -0.01 0.04 0.04 -0.00 0.00 -0.01 -0.00 0.03 -0.01 0.04 -0.02 0.00 -0.01 0.02 0.03 -0.06 -0.08 0.01 -0.03 -0.04 -0.01 0.03 0.01 -0.02 -0.01 0.01 -0.09 0.00 -0.01 -0.03 -0.08 0.02 0.04 -0.02 -0.02 0.02 0.01 0.13 0.11 0.01 -0.17 0.10 -0.07 -0.05 -0.14 0.06 0.04 0.04 0.01 0.14 0.02 -0.03 -0.02 0.04 0.04 -0.14 0.20 0.03 -0.16 -0.01 0.02 -0.00 -0.11 -0.01 0.16 -0.01 -0.02 0.15 0.20 -0.01 0.01 0.28 0.01 -0.27 0.28 0.05 -0.30 -0.09 0.04 -0.00 -0.25 -0.01 0.30 -0.10 -0.05 0.29 0.27 -0.03 -0.00 -0.06 -0.00 0.13 0.04 0.16 -0.01 0.06 -0.08 -0.05 0.40 -0.08 0.07 -0.17 -0.01 -0.14 -0.02 -0.34 -0.03 -0.06 -0.06 -0.05 -0.37 -0.00 -0.16 -0.03 -0.27 0.00 0.14 -0.06 -0.08 -0.01 0.03 -0.18 -0.08 -0.09 0.01 -0.08 -0.05 -0.26 0.10 0.17 0.19 -0.01 0.09 0.17 -0.02 0.09 0.26 -0.00 0.05 0.03 -0.02 -0.01 0.03 0.00 -0.00 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.01 -0.03 -0.00 0.04 -0.03 -0.01 0.04 0.01 -0.01 0.02 0.02 -0.00 -0.01 0.01 0.00 -0.01 -0.03 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.05 0.00 0.02 0.01 -0.22 0.19 0.24 0.31 -0.09 0.14 -0.10 -0.04 -0.32 0.01 -0.02 0.01 -0.20 -0.12 0.26 -0.08 -0.05 -0.30 0.30 0.10 0.10 0.02 -0.00 -0.05 0.07 0.04 0.04 0.02 0.01 0.04 0.08 -0.03 -0.09 -0.13 0.03 0.13 -0.25 0.05 0.19 -0.25 0.04 0.16 0.04 0.01 -0.00 0.04 0.00 -0.01 0.05 -0.00 -0.01 0.05 -0.00 -0.01 0.04 -0.00 -0.00 0.03 0.00 -0.00 0.04 0.00 0.00 0.03 -0.00 -0.00 0.05 -0.00 -0.02 0.04 -0.00 -0.01 0.05 0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.05 -0.01 0.05 0.03 -0.01 0.17 -0.13 -0.13 -0.15 0.14 -0.09 0.11 0.06 0.21 -0.05 0.03 0.00 -0.19 -0.10 0.19 -0.11 0.01 -0.24 0.17 0.17 0.07 0.00 -0.02 0.00 0.04 0.00 0.09 -0.04 -0.02 -0.08 0.01 -0.15 0.01 -0.01 -0.10 0.02 0.14 -0.34 -0.36 -0.17 -0.24 0.45 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 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.05 0.00 -0.01 0.01 0.04 -0.01 -0.10 0.17 0.11 0.17 -0.04 0.06 -0.07 -0.01 -0.21 0.01 -0.03 -0.00 -0.12 -0.15 0.16 -0.08 -0.04 -0.22 0.19 0.07 0.05 -0.01 -0.01 -0.04 0.02 0.02 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.04 -0.06 0.01 0.14 -0.17 0.00 0.16 -0.16 0.01 0.18 -0.20 -0.02 0.03 -0.22 -0.02 0.03 -0.26 0.00 0.03 -0.22 0.03 0.03 -0.20 0.03 0.03 -0.12 0.00 0.02 -0.25 0.01 0.04 -0.19 -0.00 0.03 -0.26 0.00 0.03 -0.19 0.01 0.03 -0.25 0.00 0.04 0.13 -0.00 -0.02 -0.00 -0.01 0.00 -0.02 -0.02 -0.01 -0.03 -0.00 0.01 0.01 -0.01 0.01 -0.04 -0.03 -0.01 0.02 -0.02 0.01 0.03 -0.00 -0.01 0.04 -0.03 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.32 -0.20 -0.00 0.33 -0.20 0.06 -0.00 0.30 -0.04 -0.00 0.15 -0.02 0.42 0.00 -0.34 -0.42 0.09 0.33 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 0.20 -0.03 0.01 -0.20 0.00 0.00 -0.00 0.03 -0.01 0.20 -0.03 0.01 -0.20 0.00 0.00 0.00 0.06 -0.03 0.45 -0.06 0.03 -0.45 -0.00 -0.00 -0.00 0.06 -0.03 0.45 -0.06 0.03 -0.45 -0.00 -0.00 -0.00 -0.09 -0.01 -0.11 0.11 0.17 -0.06 0.07 0.07 0.00 0.18 0.28 -0.06 0.14 0.20 -0.04 0.11 -0.18 -0.01 0.07 -0.07 0.02 0.14 -0.20 0.01 0.18 -0.29 0.02 -0.12 0.02 0.19 -0.16 0.00 0.24 -0.15 0.05 0.24 -0.01 0.02 0.08 -0.17 -0.02 -0.16 -0.17 -0.03 -0.18 -0.17 -0.02 -0.18 0.00 0.00 -0.02 -0.00 0.00 -0.05 0.02 -0.00 0.07 -0.00 0.00 -0.05 0.00 -0.00 -0.02 0.02 -0.01 0.11 -0.01 0.01 -0.12 -0.02 0.01 -0.15 0.03 -0.01 0.13 -0.02 0.01 -0.14 -0.01 0.01 -0.12 -0.00 0.00 -0.00 0.02 0.00 0.02 -0.02 -0.03 0.01 -0.01 -0.01 -0.00 -0.04 -0.06 0.01 -0.03 -0.04 0.01 -0.02 0.04 0.00 -0.01 0.01 -0.00 -0.03 0.04 -0.00 -0.04 0.06 -0.00 0.02 -0.00 -0.04 0.03 -0.00 -0.05 0.03 -0.01 -0.05 0.00 0.00 -0.02 0.03 0.00 0.04 0.03 0.01 0.04 0.03 0.00 0.04 -0.01 0.00 -0.06 -0.02 0.01 -0.14 0.03 -0.01 0.22 -0.02 0.01 -0.14 -0.01 0.00 -0.06 0.05 -0.02 0.33 -0.05 0.02 -0.33 -0.06 0.02 -0.42 0.05 -0.02 0.40 -0.06 0.03 -0.42 -0.05 0.02 -0.33 -0.00 0.00 -0.01 0.01 -0.01 -0.08 -0.01 -0.02 -0.00 -0.05 0.00 0.04 0.03 0.09 -0.01 -0.09 -0.09 0.03 -0.01 0.02 -0.01 -0.05 0.01 0.04 -0.10 0.10 0.00 0.03 -0.09 0.01 -0.06 0.00 0.01 -0.00 0.07 0.49 -0.01 0.06 0.49 0.47 -0.06 -0.43 0.15 0.00 0.03 -0.00 -0.00 0.06 -0.00 0.02 0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.00 -0.01 -0.03 -0.01 -0.09 -0.03 0.09 0.11 0.21 -0.00 -0.10 -0.10 0.10 0.01 -0.02 0.02 0.09 -0.06 -0.08 0.10 -0.12 -0.07 -0.12 0.22 -0.05 -0.00 0.05 -0.01 -0.23 -0.06 0.54 0.24 -0.19 -0.50 0.01 -0.24 0.03 0.00 -0.02 0.00 -0.10 -0.02 0.03 0.10 -0.02 -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 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 -0.01 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 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.24 -0.21 0.02 -0.24 0.25 0.05 0.00 0.14 0.01 0.25 0.24 -0.02 0.23 -0.22 -0.05 -0.01 -0.14 -0.01 -0.10 -0.30 -0.00 -0.10 0.33 0.03 -0.01 -0.28 -0.01 0.11 0.32 0.00 0.08 -0.30 -0.03 -0.00 -0.00 -0.00 0.05 -0.01 -0.08 -0.01 -0.03 -0.03 -0.17 -0.17 0.19 0.22 0.39 -0.01 -0.09 -0.11 0.15 -0.01 0.02 -0.03 -0.18 0.24 0.15 -0.08 0.13 0.12 0.24 -0.38 0.09 -0.01 0.01 0.06 -0.00 -0.01 -0.23 0.01 -0.06 -0.25 -0.25 0.03 0.26 0.06 0.01 0.04 -0.07 0.02 0.10 -0.06 -0.00 0.11 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.07 0.01 0.05 0.01 -0.01 0.06 0.40 -0.09 -0.05 0.16 -0.06 -0.39 -0.34 0.10 -0.05 0.01 0.00 -0.06 0.41 -0.01 0.40 -0.36 -0.01 0.04 0.18 0.02 0.00 -0.01 -0.00 0.04 0.01 -0.06 -0.05 0.03 0.07 0.00 0.02 -0.01 -0.00 0.01 -0.00 0.03 0.02 0.01 -0.02 0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.01 -0.00 -0.02 0.04 -0.01 -0.06 -0.37 0.10 0.02 -0.16 0.04 0.37 0.35 -0.10 -0.02 -0.05 -0.01 -0.11 0.46 0.05 0.36 -0.34 0.02 0.09 0.07 0.02 0.01 0.00 -0.02 0.02 0.01 0.02 0.04 -0.03 -0.03 0.01 -0.01 -0.01 0.11 0.01 0.07 0.02 0.01 0.08 0.05 0.00 0.11 0.00 -0.02 -0.00 0.00 -0.02 -0.00 -0.02 0.00 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.02 -0.00 -0.00 -0.01 -0.01 0.00 0.02 -0.01 -0.00 -0.02 0.00 0.00 0.02 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 0.01 -0.01 0.00 0.02 0.12 -0.03 -0.02 0.04 -0.01 -0.11 -0.10 0.03 0.01 0.01 0.01 0.05 -0.16 -0.02 -0.11 0.10 -0.01 -0.05 0.01 -0.02 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 -0.04 -0.04 0.01 -0.01 -0.06 -0.00 -0.02 0.05 -0.24 -0.02 0.03 -0.24 -0.02 -0.32 0.01 0.04 0.04 0.24 0.01 0.07 0.24 0.00 0.34 -0.01 -0.05 -0.19 -0.09 0.02 0.34 -0.07 -0.05 -0.31 0.00 0.04 0.34 0.06 -0.04 -0.18 0.10 0.03 -0.02 0.00 0.00 -0.01 -0.05 0.00 0.01 0.02 -0.05 -0.20 -0.32 0.26 0.29 0.39 0.01 0.04 0.03 0.12 -0.01 0.02 0.04 0.17 -0.27 -0.16 0.03 -0.07 -0.12 -0.27 0.38 -0.09 0.00 -0.02 0.00 0.09 0.02 -0.20 -0.08 0.06 0.18 -0.00 0.07 -0.01 0.01 -0.02 0.01 0.14 0.07 0.09 -0.13 0.04 -0.08 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 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 0.02 -0.00 -0.00 -0.01 -0.05 -0.10 0.06 0.14 0.14 0.02 0.01 -0.00 0.04 -0.00 0.00 -0.01 -0.05 0.11 0.03 0.00 0.01 0.04 0.14 -0.13 0.05 -0.00 -0.00 -0.01 -0.04 -0.01 0.09 -0.03 0.03 0.07 0.07 -0.01 -0.09 -0.12 0.01 0.11 0.53 -0.15 -0.33 0.52 0.07 -0.37 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 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -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 0.09 -0.02 0.01 -0.15 0.01 -0.01 0.09 -0.02 0.01 -0.15 0.01 -0.00 0.09 -0.02 0.01 -0.11 0.07 -0.03 0.51 0.01 -0.01 0.09 0.08 -0.04 0.60 0.01 -0.01 0.09 0.07 -0.03 0.51 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 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 -0.09 0.00 -0.00 0.00 -0.02 0.01 -0.12 0.00 -0.00 0.00 -0.01 0.01 -0.09 0.02 -0.01 0.15 0.02 -0.01 0.15 0.08 -0.03 0.58 0.06 -0.03 0.46 0.08 -0.03 0.58 0.02 -0.01 0.15 -0.00 0.00 -0.00 0.00 0.19 -0.02 -0.02 -0.06 0.00 -0.05 0.00 0.03 0.06 0.26 -0.03 -0.09 -0.10 0.01 0.02 -0.06 0.01 0.05 0.00 -0.03 0.09 -0.10 0.02 -0.06 0.26 -0.04 0.00 -0.03 0.00 0.11 0.02 -0.30 -0.11 0.09 0.28 -0.00 0.04 -0.01 -0.00 0.11 -0.01 -0.42 -0.16 -0.27 0.43 -0.08 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 0.10 -0.01 -0.10 -0.02 -0.01 0.02 0.07 0.04 -0.09 -0.10 -0.08 -0.00 0.14 0.13 -0.18 -0.02 0.02 0.02 0.07 -0.06 -0.08 0.14 -0.17 -0.14 -0.09 0.07 -0.02 -0.05 0.00 0.03 0.50 0.34 -0.07 0.51 -0.34 0.03 -0.07 -0.01 0.07 -0.03 -0.00 -0.00 0.06 -0.04 -0.09 0.06 0.02 -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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 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 -0.08 -0.01 0.00 -0.07 -0.00 0.00 0.00 0.01 -0.00 0.07 0.01 -0.00 0.08 -0.00 0.00 -0.00 0.07 -0.03 0.51 0.07 -0.03 0.47 -0.00 0.00 -0.00 -0.07 0.03 -0.47 -0.07 0.03 -0.51 0.00 -0.00 -0.00 0.28 0.02 0.13 -0.04 -0.02 -0.01 -0.06 -0.22 0.05 0.17 0.10 0.05 0.27 0.23 -0.03 -0.05 0.02 -0.01 -0.06 0.22 -0.01 0.27 -0.23 0.02 0.17 -0.09 0.07 -0.00 -0.00 -0.01 -0.21 -0.10 0.32 -0.21 0.17 0.28 0.03 -0.00 -0.06 -0.11 -0.02 -0.17 -0.21 0.09 0.04 -0.21 -0.08 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 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.09 0.02 0.18 0.02 0.01 -0.03 -0.07 -0.07 0.09 0.11 0.24 -0.02 -0.11 -0.10 0.08 0.02 -0.01 -0.02 -0.06 0.09 0.06 -0.11 0.12 0.06 0.12 -0.24 0.04 -0.01 -0.01 -0.05 0.47 0.31 0.16 0.48 -0.25 0.25 -0.09 -0.03 0.05 -0.01 -0.01 -0.05 -0.07 0.04 0.04 -0.07 -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 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -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 0.01 -0.02 0.02 -0.01 0.13 0.01 -0.23 0.39 -0.14 0.15 0.14 -0.40 -0.01 -0.02 -0.01 0.01 0.13 -0.04 -0.16 0.25 0.38 0.24 0.45 0.04 0.00 0.00 -0.00 -0.03 -0.02 -0.00 0.03 -0.01 0.02 -0.01 -0.07 0.02 -0.00 -0.02 0.00 0.09 0.03 0.05 -0.09 0.02 -0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 0.01 -0.00 -0.19 -0.24 0.27 -0.35 -0.12 -0.12 -0.16 -0.12 -0.09 -0.03 0.02 -0.00 0.24 -0.37 -0.25 0.22 -0.13 0.15 0.45 -0.12 0.18 -0.00 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.02 -0.05 0.07 -0.06 -0.06 0.00 0.02 -0.00 -0.06 -0.01 -0.02 0.06 -0.01 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 -0.03 0.01 0.06 -0.00 -0.02 0.01 0.04 0.20 -0.08 0.02 0.38 -0.05 0.19 0.16 -0.20 0.00 0.02 0.00 -0.01 -0.12 0.03 0.13 -0.15 -0.16 -0.07 -0.31 0.00 -0.01 0.00 0.01 0.00 -0.02 -0.32 -0.01 -0.05 -0.33 0.41 -0.02 -0.36 -0.00 -0.00 -0.00 0.01 0.03 0.05 -0.01 -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 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.01 0.16 0.11 -0.22 0.46 -0.19 0.20 0.05 0.03 0.37 -0.02 -0.01 -0.01 0.11 -0.09 -0.13 0.02 0.09 0.33 0.36 0.25 0.10 -0.01 0.00 0.01 0.07 0.04 -0.16 0.07 -0.07 -0.15 0.19 -0.01 -0.17 0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.04 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -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 0.10 -0.00 0.00 -0.01 -0.01 0.01 -0.10 -0.00 0.00 -0.01 0.01 -0.01 0.10 -0.01 0.00 -0.05 -0.08 0.03 -0.55 0.01 -0.00 0.07 0.08 -0.03 0.57 0.01 -0.00 0.07 -0.08 0.03 -0.55 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.02 -0.02 -0.24 0.37 0.23 -0.13 -0.07 -0.05 0.24 0.15 0.32 -0.01 -0.01 0.02 0.25 0.30 -0.32 -0.23 0.06 -0.35 0.14 -0.06 0.07 0.00 0.01 -0.00 -0.07 -0.05 -0.12 0.05 -0.01 0.12 0.00 -0.21 0.02 0.00 -0.01 0.00 0.04 0.01 0.01 -0.04 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 0.01 0.00 0.00 0.01 -0.01 -0.02 -0.29 0.32 0.29 -0.19 -0.11 -0.07 0.21 0.13 0.34 0.01 0.01 -0.02 -0.29 -0.25 0.36 0.21 -0.04 0.36 -0.19 0.08 -0.09 -0.00 0.00 0.00 0.03 0.02 -0.00 0.03 -0.02 0.01 0.02 -0.01 -0.02 -0.01 -0.00 -0.00 0.02 0.00 -0.01 0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 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 -0.00 -0.01 -0.10 0.09 0.10 -0.08 0.02 -0.04 0.08 0.06 0.06 -0.00 -0.00 0.01 0.09 0.09 -0.11 -0.10 0.05 -0.06 0.07 0.05 0.02 -0.00 -0.03 0.00 0.25 0.17 0.32 -0.22 0.05 -0.34 -0.00 0.70 -0.09 -0.00 0.02 -0.00 -0.09 -0.04 -0.06 0.09 -0.02 0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 0.01 0.04 0.01 0.02 -0.01 -0.11 -0.33 0.19 -0.18 -0.24 -0.04 -0.23 -0.17 0.02 0.01 -0.03 -0.00 -0.12 0.35 0.11 -0.22 0.16 -0.02 -0.18 0.21 -0.09 -0.02 0.00 0.03 0.04 0.02 -0.27 0.06 -0.09 -0.23 0.33 -0.06 -0.28 -0.03 -0.00 -0.02 -0.05 -0.03 -0.06 -0.06 0.02 -0.06 -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 0.01 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 0.01 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 0.02 0.00 0.09 -0.01 0.00 -0.09 -0.01 0.00 0.00 0.02 -0.00 0.09 -0.01 -0.00 -0.09 -0.01 0.00 0.00 -0.06 0.04 -0.47 0.07 -0.04 0.51 -0.01 -0.00 -0.00 -0.07 0.04 -0.50 0.07 -0.04 0.46 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.01 0.02 0.02 0.00 0.03 0.02 0.00 -0.00 0.00 -0.00 0.01 -0.04 -0.01 0.03 -0.02 0.01 0.02 -0.02 0.01 0.00 -0.00 -0.00 0.01 0.01 0.03 0.00 0.00 0.02 -0.02 0.01 0.02 0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.17 -0.32 0.02 -0.08 0.18 0.01 0.33 -0.01 -0.05 -0.09 -0.18 0.02 -0.16 0.33 0.03 0.20 -0.00 -0.03 -0.15 -0.35 -0.06 -0.03 0.19 0.07 0.34 -0.01 -0.04 -0.06 -0.19 -0.07 -0.11 0.35 0.10 -0.00 0.00 0.00 -0.00 0.23 -0.03 -0.00 -0.03 0.01 -0.01 0.00 0.01 -0.06 -0.04 -0.01 -0.14 -0.14 0.03 0.00 -0.03 -0.00 0.00 0.00 -0.01 0.14 -0.14 0.01 0.06 -0.03 0.02 -0.00 -0.02 0.00 0.13 0.06 0.03 -0.12 0.05 -0.04 -0.00 0.22 -0.03 0.00 -0.12 0.01 0.50 0.18 0.31 -0.50 0.09 -0.34 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.01 -0.01 0.09 -0.02 0.01 -0.10 0.01 -0.00 0.09 -0.00 0.00 -0.04 -0.00 -0.00 0.00 0.03 -0.01 0.24 -0.07 0.03 -0.50 0.08 -0.04 0.58 -0.07 0.03 -0.50 0.03 -0.02 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 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 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 0.10 0.04 -0.01 -0.07 0.24 0.02 -0.22 0.00 0.03 -0.09 -0.24 -0.00 0.10 -0.05 -0.02 0.16 -0.00 -0.02 0.35 -0.09 -0.06 0.20 0.42 -0.00 -0.25 0.01 0.03 0.18 -0.43 -0.05 0.35 0.08 -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 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.10 0.00 -0.07 0.00 0.01 0.05 -0.00 -0.01 -0.07 -0.00 0.01 0.00 -0.10 -0.01 0.25 -0.00 -0.04 -0.32 0.32 0.07 -0.44 -0.20 0.05 0.05 -0.00 -0.01 -0.43 0.21 0.07 -0.35 -0.31 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 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.10 -0.04 0.01 0.05 -0.06 -0.01 0.00 0.08 0.00 -0.06 -0.05 0.01 0.10 -0.05 -0.02 0.00 0.05 0.00 -0.45 0.16 0.07 0.28 0.06 -0.04 0.01 0.57 0.03 -0.29 0.07 0.04 0.45 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 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 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 -0.04 -0.02 0.00 0.00 0.06 0.00 0.04 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.14 -0.10 -0.03 -0.42 -0.23 0.05 0.02 0.68 0.04 0.41 -0.25 -0.07 -0.14 -0.09 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.00 0.01 -0.00 -0.00 -0.03 0.01 -0.01 -0.04 -0.00 -0.04 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 -0.04 0.03 -0.00 -0.01 0.04 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.03 -0.00 -0.03 -0.06 -0.01 -0.06 0.39 0.40 0.42 0.40 -0.28 0.51 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 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 -0.01 -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 0.04 -0.03 -0.01 -0.04 -0.02 0.00 -0.01 -0.00 0.00 -0.04 0.03 0.01 0.04 0.03 -0.00 -0.00 -0.00 -0.00 0.43 -0.26 -0.08 -0.42 -0.23 0.05 -0.01 -0.00 0.00 -0.41 0.25 0.07 0.44 0.25 -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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 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 -0.05 -0.06 0.00 0.00 0.00 0.00 0.05 -0.06 -0.01 0.01 -0.03 -0.00 0.00 0.18 0.01 0.44 -0.31 -0.08 0.37 0.17 -0.04 0.00 0.16 0.01 -0.36 0.18 0.06 -0.46 -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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.21 -0.13 -0.04 -0.14 -0.07 0.02 0.01 0.24 0.01 0.14 -0.08 -0.02 -0.22 -0.12 0.02 0.00 0.17 0.01 -0.42 0.25 0.07 -0.08 -0.04 0.01 -0.01 -0.48 -0.03 0.08 -0.04 -0.01 0.43 0.24 -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 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.10 0.06 -0.01 -0.16 0.01 0.02 -0.00 -0.13 -0.01 0.16 0.00 -0.02 -0.10 0.06 0.02 -0.00 -0.15 -0.01 -0.10 0.21 0.03 0.31 0.29 -0.03 0.02 0.64 0.04 -0.30 0.30 0.06 0.11 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 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.10 0.12 0.02 -0.08 -0.11 0.01 0.10 -0.00 -0.01 -0.08 0.11 0.02 -0.11 -0.12 0.01 0.13 -0.00 -0.02 0.44 -0.19 -0.07 0.42 0.15 -0.05 0.12 -0.00 -0.02 0.41 -0.17 -0.07 0.44 0.17 -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 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.11 0.20 0.03 -0.08 -0.22 -0.00 0.01 0.41 0.02 0.09 -0.23 -0.03 0.10 0.20 -0.00 -0.00 -0.31 -0.02 0.28 -0.01 -0.04 0.24 -0.08 -0.04 -0.02 -0.47 -0.03 -0.26 -0.06 0.03 -0.27 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.29 0.07 0.04 0.32 0.10 -0.04 -0.17 -0.01 0.02 0.31 -0.10 -0.05 -0.30 -0.07 0.04 0.15 0.01 -0.02 0.19 -0.24 -0.04 -0.30 -0.25 0.03 -0.20 0.02 0.03 -0.27 0.27 0.05 0.22 0.23 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.00 -0.02 0.04 -0.09 -0.00 0.04 0.08 -0.02 0.65 0.09 0.74 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 0.01 -0.49 -0.06 -0.42 -0.05 0.03 0.17 0.06 -0.06 0.00 -0.02 0.00 -0.01 0.54 0.05 0.46 -0.06 -0.06 0.01 0.05 -0.01 -0.15 -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 -0.11 -0.01 -0.09 -0.03 0.02 0.09 0.08 -0.10 -0.01 0.00 -0.00 0.00 -0.10 -0.01 -0.08 0.07 0.08 -0.03 -0.02 0.00 0.06 0.02 -0.00 -0.00 -0.37 0.60 -0.05 -0.33 -0.54 0.09 0.08 0.01 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 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -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 0.47 0.06 0.41 0.11 -0.05 -0.30 -0.07 0.08 0.00 -0.02 -0.00 -0.01 0.50 0.05 0.42 -0.02 -0.02 -0.00 0.01 -0.01 -0.05 0.00 -0.00 -0.00 -0.09 0.14 -0.01 -0.07 -0.12 0.02 0.08 0.01 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 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 -0.03 0.28 0.04 0.23 -0.25 0.11 0.67 0.14 -0.18 -0.03 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.11 -0.14 0.06 0.17 -0.04 -0.47 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 0.02 -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 -0.02 0.12 0.01 0.10 -0.16 0.07 0.44 0.10 -0.13 -0.02 -0.00 -0.01 -0.02 0.15 0.01 0.13 0.23 0.29 -0.11 -0.25 0.06 0.68 -0.00 0.00 -0.00 0.06 -0.10 0.01 0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 0.01 0.01 0.03 -0.01 -0.11 0.29 -0.37 -0.03 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.27 -0.33 0.11 -0.08 0.03 0.23 -0.00 -0.03 0.00 -0.25 0.39 -0.03 0.29 0.45 -0.08 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.00 -0.01 -0.01 -0.09 0.04 0.26 -0.44 0.56 0.04 0.02 0.01 -0.01 0.01 0.00 -0.00 -0.34 -0.42 0.14 -0.09 0.03 0.27 0.00 -0.00 -0.00 -0.07 0.11 -0.01 -0.01 -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 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.02 -0.03 0.01 0.10 -0.25 0.32 0.02 -0.01 -0.01 0.01 0.01 -0.00 0.01 0.34 0.41 -0.14 0.07 -0.02 -0.20 -0.00 -0.03 0.00 -0.24 0.38 -0.03 0.27 0.43 -0.07 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -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 0.01 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.05 0.12 -0.58 0.38 0.11 0.66 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 -0.01 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 0.01 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 -0.11 0.01 -0.11 0.57 -0.40 0.11 0.65 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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 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 0.02 -0.04 -0.01 -0.05 0.00 0.01 0.02 0.04 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.13 -0.21 0.01 -0.27 0.51 0.07 0.54 -0.01 -0.08 -0.25 -0.42 0.01 -0.11 0.20 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 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 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 0.02 -0.04 -0.01 0.00 0.00 -0.00 -0.03 -0.05 0.00 -0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.18 -0.30 0.01 -0.27 0.50 0.07 -0.04 -0.00 0.00 0.31 0.52 -0.01 0.19 -0.36 -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 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.04 0.00 -0.00 0.01 0.00 -0.05 0.00 0.01 0.00 -0.00 -0.00 -0.02 0.05 0.01 -0.00 -0.00 0.00 0.26 0.43 -0.01 0.05 -0.10 -0.01 0.61 -0.01 -0.09 0.01 0.03 0.00 0.27 -0.51 -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 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.05 0.00 0.02 -0.03 -0.00 -0.00 0.00 0.00 -0.02 -0.03 0.00 0.02 -0.04 -0.01 -0.00 0.00 0.00 0.33 0.55 -0.02 -0.17 0.31 0.04 0.03 -0.00 -0.01 0.20 0.33 -0.01 -0.26 0.47 0.06 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.03 -0.00 -0.02 0.04 0.00 -0.05 0.00 0.01 -0.02 -0.04 0.00 0.02 -0.03 -0.00 0.00 -0.00 -0.00 -0.20 -0.33 0.01 0.20 -0.38 -0.05 0.55 -0.01 -0.08 0.24 0.40 -0.01 -0.17 0.32 0.04 -0.00 0.00 0.00 7 14 1 1 1 14 1 1 1 14 1 1 1 5 1 1 6 6 6 6 6 6 1 1 1 1 1 53 298.150 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 7 14 1 1 1 14 1 1 1 14 1 1 1 5 1 1 6 6 6 6 6 6 1 1 1 1 1 53 14.00307 27.97693 1.00783 1.00783 1.00783 27.97693 1.00783 1.00783 1.00783 27.97693 1.00783 1.00783 1.00783 11.00931 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 126.90040 323.96877 1.0 -2.7E-4 -0.00291 2.7E-4 1.0 5.0E-5 0.00291 -5.0E-5 1.0 asymmetric 1 0.06546 0.00669 0.00647 1.36401 0.13933 0.13476 514202.3 7.29 14.79 26.37 36.44 53.05 96.49 169.91 215.05 233.28 241.11 286.93 320.24 328.70 331.29 360.29 375.75 385.38 493.38 599.89 681.47 683.11 860.97 898.10 905.84 915.63 924.34 969.04 970.16 972.57 1016.49 1035.00 1098.19 1152.65 1230.81 1249.59 1252.54 1275.86 1332.23 1346.13 1348.79 1349.87 1359.67 1374.91 1387.00 1410.32 1426.96 1455.73 1456.61 1471.27 1489.68 1516.81 1578.81 1588.76 1693.97 1695.50 1727.74 1902.29 1953.76 2130.87 2184.11 2400.44 2405.60 3182.61 3263.70 3267.22 3275.08 3278.30 3287.14 3294.61 3303.87 3304.79 3637.40 3794.05 4606.78 4618.06 4632.12 4639.49 4647.62 0.195849 0.213688 0.214632 0.142402 -1483.280771 -1483.262933 -1483.261989 -1483.334219 134.091 63.613 152.021 0.000 0.000 1.377 0.889 2.981 43.222 0.889 2.981 33.795 132.314 57.651 73.627 1 0.593 1.987 9.363 2 0.593 1.987 7.957 3 0.593 1.986 6.808 4 0.593 1.985 6.165 5 0.594 1.982 5.420 6 0.598 1.970 4.238 7 0.608 1.934 3.131 8 0.618 1.903 2.679 9 0.622 1.889 2.525 10 0.624 1.882 2.462 11 0.638 1.841 2.138 12 0.648 1.807 1.938 13 0.651 1.798 1.891 14 0.652 1.795 1.877 15 0.663 1.762 1.728 16 0.669 1.744 1.654 17 0.673 1.732 1.610 18 0.722 1.590 1.199 19 0.780 1.433 0.902 20 0.830 1.309 0.727 21 0.832 1.306 0.724 22 0.956 1.035 0.452 0.316111e-65 -65.500160 -150.819692 0.383882e+25 24.584198 56.607208 0.127158e-80 -80.895656 -186.269132 1 0.409161e+02 1.611895 3.711524 2 0.201621e+02 1.304537 3.003806 3 0.113035e+02 1.053212 2.425109 4 0.817680e+01 0.912583 2.101301 5 0.561285e+01 0.749184 1.725059 6 0.307649e+01 0.488056 1.123790 7 0.173127e+01 0.238365 0.548857 8 0.135683e+01 0.132524 0.305148 9 0.124604e+01 0.095533 0.219972 10 0.120351e+01 0.080448 0.185239 11 0.100008e+01 0.000033 0.000076 12 0.887731e+00 -0.051719 -0.119086 13 0.862688e+00 -0.064146 -0.147702 14 0.855296e+00 -0.067884 -0.156308 15 0.779239e+00 -0.108329 -0.249438 16 0.743314e+00 -0.128828 -0.296636 17 0.722301e+00 -0.141282 -0.325313 18 0.540487e+00 -0.267215 -0.615285 19 0.422112e+00 -0.374573 -0.862485 20 0.355023e+00 -0.449743 -1.035573 21 0.353826e+00 -0.451210 -1.038950 22 0.249941e+00 -0.602163 -1.386531 0.154419e+10 9.188702 21.157767 1 0.414192e+02 1.617202 3.723744 2 0.206683e+02 1.315305 3.028603 3 0.118145e+02 1.072416 2.469329 4 0.869207e+01 0.939123 2.162411 5 0.613508e+01 0.787820 1.814023 6 0.361686e+01 0.558332 1.285606 7 0.230203e+01 0.362111 0.833790 8 0.194602e+01 0.289148 0.665787 9 0.184262e+01 0.265435 0.611187 10 0.180324e+01 0.256053 0.589583 11 0.161810e+01 0.209006 0.481254 12 0.151886e+01 0.181516 0.417957 13 0.149711e+01 0.175254 0.403537 14 0.149072e+01 0.173397 0.399261 15 0.142586e+01 0.154076 0.354774 16 0.139583e+01 0.144833 0.333491 17 0.137848e+01 0.139399 0.320978 18 0.123629e+01 0.092121 0.212117 19 0.115435e+01 0.062339 0.143540 20 0.111322e+01 0.046582 0.107259 21 0.111253e+01 0.046312 0.106637 22 0.105899e+01 0.024892 0.057316 0.200000e+01 0.301030 0.693147 0.229197e+09 8.360209 19.250092 0.542323e+07 6.734258 15.506201 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6712 0.1913 1.5355 3.0870 -92.4737 -112.3440 -126.6001 0.0598 -1.3299 -0.3252 17.9989 -1.8714 -16.1275 0.0598 -1.3299 -0.3252 -78.6241 -2.0271 -12.9391 -28.2637 -2.9504 -7.1114 -23.0055 0.3845 -5.9657 -6.1493 -8903.0549 -857.7530 -569.7600 -5.1523 -141.8664 -1.7592 -0.8971 28.4681 -1.4769 -1587.1399 -1845.7333 -250.7411 -8.4010 -8.2721 3.0276 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -1483.4766207 0.753632 0. 0.750011 2.627E-9 2.67E-6 0.1958493 0.2136877 -1483.262933 -1483.2619888 -1483.3342191 10.6540216,-2.4499147,-8.204107,3.2997595,7.1978107,-2.7057704 C01 [X(C6H16B1I1N1Si3)] -1.1809158 0.0302064 0.2821277 -1.8682721 -0.0551855 -0.1031328 -0.0860141 -1.3233548 0.0680476 -0.1949457 0.0637265 -1.0949132 1.2238849 0.4380082 0.0293801 0.6618941 1.6197822 0.1176719 -0.1138954 -0.0135588 0.8130167 -0.3093746 -0.063592 0.0059227 -0.0887443 -0.2593148 -0.0182884 0.065898 0.0224265 -0.1824482 -0.1970204 -0.0404314 -0.0143351 -0.0681235 -0.238991 -0.007196 -0.0342719 -0.0284225 -0.1996723 -0.1936927 -0.0162439 -0.0152242 -0.061356 -0.2537183 -0.0056957 0.003242 0.0215935 -0.1775204 1.3339168 -0.3545591 0.3085534 -0.6244659 1.2247427 -0.4122152 0.3052544 -0.2899903 1.100387 -0.3259474 0.0481273 -0.033069 0.1044991 -0.2222125 0.0490996 0.0059644 0.0136454 -0.2040783 -0.2013651 0.0091627 -0.0260379 0.0576571 -0.2314108 0.0421392 -0.0335822 0.0154067 -0.1926367 -0.2061633 0.0268782 -0.0364287 0.0378341 -0.2042276 0.0091645 -0.0706013 0.0275409 -0.225658 1.4548993 -0.024163 -0.1968779 -0.0399874 0.7973834 0.2752986 -0.249496 0.2761704 1.6244107 -0.2202661 -0.0032934 0.0121792 0.0044175 -0.1723981 0.0084766 0.0357338 -0.0214362 -0.2830263 -0.2139728 0.008063 0.0141341 0.0135165 -0.2006149 -0.0645352 0.0344753 -0.0331848 -0.2541588 -0.3895897 0.0327358 0.1400848 0.0074803 -0.1884328 -0.0253832 0.0570847 -0.0296786 -0.2840982 0.1157767 -0.0710862 -0.221753 -0.016107 0.1373537 -0.1197658 -0.0499591 -0.1125629 -0.1769754 -0.1296648 -0.0097352 0.025696 0.0160407 -0.2612079 -0.0428315 0.070944 -0.0226635 -0.0645526 -0.1365132 0.0282494 0.0034623 0.0321215 -0.1642934 0.1132351 0.0530722 0.0978331 -0.1593921 -0.4412425 0.0335129 -0.1730926 -0.148101 -0.0207184 -0.0809319 -0.1186239 -0.0096135 -0.1248131 -0.0047613 -0.0411661 0.0752681 0.0627935 0.0323107 -0.0484807 0.0165806 -0.0957012 -0.0466607 -0.0242723 0.0208003 0.0472358 0.0191208 -0.0811999 -0.0087467 0.040326 -0.0090422 -0.0904708 -0.0026381 0.0892848 0.0089074 -0.021408 0.0452796 -0.0823978 0.0604534 -0.0342236 -0.0636931 -0.4462064 -0.1443081 -0.0839308 0.0157742 -0.0329014 -0.0239585 -0.205802 -0.0983351 -0.1061811 0.5831572 0.1223014 0.28115 0.146026 -0.0316057 0.0397271 0.3497496 0.0420425 0.0541993 0.0793471 -0.0688596 0.0147941 -0.0375958 0.0099082 0.0304434 0.0045075 0.0172869 0.1009045 0.0037503 0.0274243 -0.0691207 0.0376173 0.0058757 0.0777691 -0.0802146 0.07326 0.0422246 -0.0621139 -0.0339682 -0.0764433 -0.0346106 0.0784779 0.0044216 -0.0781832 0.0043987 0.0789968 -0.0042672 -0.0764951 -0.0194215 -0.0896262 -0.0349232 0.0352961 -0.0185951 0.0392646 0.0906058 0.084728 0.0493779 -0.0436866 0.0228866 0.0421763 0.0464652 -0.0236244 0.0599538 0.0641227 0.4978838 0.0691609 0.1457864 0.0764604 -0.0717648 0.0231711 0.168509 0.0238637 -0.0379187 275.2948139|22.545312|164.0113052|45.8610124|-6.9633151|158.753226 -0.000005597 -0.000006843 -0.000005697 0.000001376 -0.000005256 0.000003000 0.000000778 -0.000001217 0.000002399 -0.000001551 0.000000588 0.000000042 -0.000001348 0.000000122 0.000001669 0.000006442 0.000000989 -0.000004039 -0.000001043 -0.000002526 -0.000000732 0.000000270 -0.000000116 0.000000712 -0.000000991 0.000000822 0.000003171 0.000002141 -0.000000117 0.000007874 -0.000000815 0.000000745 0.000002121 -0.000000679 0.000006754 -0.000004890 0.000002460 -0.000005127 0.000001229 -0.000003557 -0.000000180 -0.000005825 -0.000000604 0.000000978 0.000001342 0.000001879 -0.000000771 0.000002857 0.000004571 0.000003191 0.000000373 -0.000002666 -0.000001345 -0.000000470 -0.000001197 0.000003060 -0.000001919 0.000000189 0.000001049 -0.000000691 0.000001310 -0.000002892 0.000002188 -0.000002753 0.000002621 0.000000712 -0.000000926 -0.000000279 0.000000471 0.000001225 0.000001256 0.000000603 0.000001189 0.000001394 -0.000000249 0.000000302 0.000001778 -0.000001217 -0.000000974 0.000001652 -0.000001696 0.000000569 -0.000000327 -0.000003339 308.04286999999994 AuxInfo=1/0/N:19,18,20,17,21,22,28;14,1,2,6,10/E:(2,3)(4,5);(3,4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3C3C3C3C3C3HHHHHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;s22;/rC:-1.3828,-.1295,.0469;-2.124,-1.7827,-.0087;-3.4839,-1.6948,.5941;-2.2087,-2.1777,-1.4354;-1.2692,-2.6935,.7875;-2.2778,1.1247,-.9076;-3.6413,1.2592,-.3216;-1.5403,2.4037,-.7859;-2.3552,.6389,-2.3065;-.8055,.4125,1.7007;-.0259,-.667,2.3489;-.1509,1.7374,1.6051;-2.0796,.5882,2.4828;.1027,-.2394,-.5623;.4854,-1.3808,-.7087;.3798,.655,-1.333;5.628,-.2788,2.5275;6.8911,-.0434,3.0707;7.5613,1.1499,2.8059;6.9633,2.1115,1.9929;5.7006,1.8859,1.445;5.0346,.6888,1.7145;5.1086,-1.2158,2.7378;7.3526,-.8029,3.706;8.5501,1.3302,3.2328;7.4818,3.0491,1.7795;5.2379,2.6426,.8084;3.1156,.3401,.8864; Gaussian 16 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 78 C1[X(C6H16BINSi3)] 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 0 308.04286999999994 AuxInfo=1/0/N:19,18,20,17,21,22,28;14,1,2,6,10/E:(2,3)(4,5);(3,4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3C3C3C3C3C3HHHHHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;s22;/rC:-1.3828,-.1295,.0469;-2.124,-1.7827,-.0087;-3.4839,-1.6948,.5941;-2.2087,-2.1777,-1.4354;-1.2692,-2.6935,.7875;-2.2778,1.1247,-.9076;-3.6413,1.2592,-.3216;-1.5403,2.4037,-.7859;-2.3552,.6389,-2.3065;-.8055,.4125,1.7007;-.0259,-.667,2.3489;-.1509,1.7374,1.6051;-2.0796,.5882,2.4828;.1027,-.2394,-.5623;.4854,-1.3808,-.7087;.3798,.655,-1.333;5.628,-.2788,2.5275;6.8911,-.0434,3.0707;7.5613,1.1499,2.8059;6.9633,2.1115,1.9929;5.7006,1.8859,1.445;5.0346,.6888,1.7145;5.1086,-1.2158,2.7378;7.3526,-.8029,3.706;8.5501,1.3302,3.2328;7.4818,3.0491,1.7795;5.2379,2.6426,.8084;3.1156,.3401,.8864; chk=NSiH3_BH2_a_PhI.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 14 28 1 1 1 28 1 1 1 28 1 1 1 11 1 1 12 12 12 12 12 12 1 1 1 1 1 127 14.0030740 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 2 0 1 1 1 0 1 1 1 0 1 1 1 3 1 1 0 0 0 0 0 0 1 1 1 1 1 5 4.5500000 12.2500000 1.0000000 1.0000000 1.0000000 12.2500000 1.0000000 1.0000000 1.0000000 12.2500000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NSiH3_BH2_a_PhI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 731 A 648 A 648 996 731 66 65 1075.2208076861 28 28 28 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 -0.0189987513 0.000000 1.812539 0.000000 2.676611 1.490147 0.000000 2.659824 1.482845 2.445067 0.000000 2.671215 1.481318 2.437226 2.467830 0.000000 1.812539 3.047068 3.414611 3.345107 4.297640 0.000000 2.676751 3.413614 3.096618 3.886546 4.741373 1.490162 0.000000 2.671217 4.297673 4.741266 4.675230 5.341367 1.481346 2.437175 0.000000 2.659790 3.346233 3.890196 2.951902 4.675166 1.482870 2.445139 2.467875 0.000000 1.833617 3.078820 3.583199 4.302753 3.270476 3.078708 3.584468 3.269293 4.302393 0.000000 2.725671 3.347403 4.011736 4.622595 2.844392 4.345834 4.890063 4.642134 5.366903 1.480917 0.000000 2.725954 4.346034 4.889883 5.367266 4.642383 3.348525 4.015393 2.844517 4.622324 1.480879 2.519890 0.000000 2.633296 3.439583 3.278978 4.797903 3.781642 3.438290 3.279242 3.777722 4.797467 1.505297 2.410678 2.410517 0.000000 1.609327 2.765163 4.039710 3.140375 3.118728 2.765312 4.039943 3.120123 3.139217 2.524109 2.945259 2.944467 3.836689 0.000000 2.372110 2.731378 4.189456 2.902003 2.653338 3.735349 4.914173 4.293200 3.834228 3.269172 3.181154 3.934685 4.543352 1.212713 0.000000 2.371988 3.736936 4.915635 3.838635 4.292760 2.732132 4.190134 2.654017 2.903107 3.266062 3.932995 3.175809 4.540191 1.212710 2.131983 0.000000 7.438259 8.293847 9.421847 8.984758 7.511972 8.733422 9.818517 8.340232 9.377736 6.523152 5.670014 6.189700 7.756370 6.330751 6.175287 6.581785 0.000000 8.809532 9.683956 10.793584 10.376270 8.878364 10.062809 11.141592 9.589035 10.717893 7.830806 6.982389 7.410067 9.012073 7.701928 7.556784 7.891599 1.394887 0.000000 9.447010 10.503647 11.618156 11.158649 9.839846 10.516608 11.631475 9.864685 11.168459 8.471607 7.815036 7.827234 9.662639 8.300978 8.296086 8.303596 2.419955 1.394024 0.000000 8.858171 10.087144 11.206703 10.690087 9.608083 9.735783 10.887671 8.950897 10.367648 7.957796 7.529649 7.134637 9.183397 7.689261 7.839551 7.518395 2.789743 2.410557 1.394041 0.000000 7.496079 8.763318 9.894503 9.347056 8.365457 8.352793 9.528092 7.594425 8.973528 6.675738 6.334560 5.855604 7.955651 6.315302 6.519815 6.127270 2.421424 2.789734 2.419940 1.394853 0.000000 6.680836 7.766774 8.916395 8.402671 7.213631 7.780551 8.929841 7.240306 8.413084 5.846612 5.277176 5.291611 7.156246 5.510848 5.554305 5.563800 1.396207 2.412853 2.790693 2.412834 1.396199 0.000000 7.110456 7.757207 8.868813 8.478428 6.831000 8.563025 9.594004 8.350084 9.197395 6.221131 5.178289 6.137297 7.415464 6.074770 5.768784 6.514006 1.091764 2.159307 3.408359 3.881503 3.412091 2.163292 0.000000 9.494687 10.225656 11.309694 10.942715 9.296572 10.851051 11.888575 10.466231 11.509536 8.488326 7.503414 8.195673 9.612327 8.431907 8.184219 8.725633 2.153471 1.092406 2.160330 3.402956 3.882127 3.400590 2.478611 0.000000 10.532956 11.581589 12.685869 12.241330 10.889785 11.594341 12.699156 10.914123 12.250987 9.524505 8.849690 8.861323 10.681914 9.392842 9.376779 9.383834 3.409511 2.159973 1.091997 2.160009 3.409505 3.882690 4.309434 2.491600 0.000000 9.575269 10.900167 12.006497 11.469996 10.513796 10.304015 11.460386 9.401856 10.921057 8.696905 8.396288 7.746534 9.897962 8.411251 8.646612 8.115251 3.882128 3.402928 2.160311 1.092397 2.153460 3.400578 4.973890 4.308828 2.491604 0.000000 7.217854 8.628261 9.743111 9.149947 8.415179 7.857078 9.057035 6.967203 8.448152 6.503187 6.405694 5.522054 7.782599 6.046049 6.408962 5.668938 3.412077 3.881478 3.408325 2.159249 1.091747 2.163270 4.315802 4.973873 4.309412 2.478585 0.000000 4.600139 5.723733 6.912356 6.330842 5.332837 5.737891 6.925306 5.360252 6.341440 4.005408 3.608597 3.624792 5.440604 3.393034 3.524796 3.536928 3.064072 4.378605 4.909589 4.378002 3.063241 2.118896 3.133713 5.216144 6.001585 5.215264 3.132262 0.000000 C6H16BINSi3(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 0 308.04286999999994 AuxInfo=1/0/N:19,18,20,17,21,22,28;14,1,2,6,10/E:(2,3)(4,5);(3,4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;2.4/rA:28nN4SiHHHSiHHHSiHHHBHHC3C3C3C3C3C3HHHHHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;s22;/rC:3.5844,.0029,.0538;4.5187,1.4835,-.4156;5.6489,1.6346,.5437;5.0262,1.2642,-1.7915;3.6077,2.6477,-.3205;4.5318,-1.5397,-.0355;5.6639,-1.4381,.9282;3.6314,-2.6516,.3484;5.0365,-1.6648,-1.4242;2.5273,.1852,1.5409;1.7488,1.4425,1.4635;1.7577,-1.0578,1.7768;3.517,.3296,2.6659;2.3387,-.1293,-.9564;2.1569,.858,-1.6368;2.1628,-1.2568,-1.3668;-3.7539,1.2166,.1147;-5.1348,1.2347,.3111;-5.858,.0435,.3436;-5.1947,-1.1714,.1782;-3.8141,-1.2004,-.0187;-3.0956,-.0036,-.0497;-3.1931,2.153,.0893;-5.6466,2.1913,.439;-6.939,.0619,.4972;-5.7537,-2.1096,.2014;-3.3003,-2.1549,-.1483;-.998,-.0405,-.347; 1.3640139 0.1393296 0.1347592 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 700 700 700 700 700 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -1483.89080420031 -1483.95093192865 -0.060127728339 -1484.13737778006 -0.186445851410 -1484.13823745384 -0.000859673781 -1484.13833539614 -0.000097942301 -1484.13834678880 -0.000011392662 -1484.13834815428 -0.000001365474 -1484.13834837130 -0.000000217018 -1484.13834841397 -0.000000042674 -1484.13834842980 -0.000000015831 -1484.13834843249 -0.000000002685 -1484.13834843314 -0.000000000651 -1484.13834843323 -0.000000000090 -1484.13834843326 -0.000000000034 -1484.13834843329 -0.000000000034 -1484.13834843 15 0.7539 1.295893545477e+03 -5.585623329486e+03 1.730389626641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571779552 LenY= 1571244460 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. 0.7539 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 N Si H H H Si H H H Si H H H B H H C C C C C C H H H H H I 14 29 1 1 1 29 1 1 1 29 1 1 1 11 1 1 13 13 13 13 13 13 1 1 1 1 1 127 0.02616 0.01386 0.00204 -0.00035 0.00071 0.01411 0.00208 0.00072 -0.00035 -0.00371 0.00467 0.00469 0.01352 0.06657 -0.00550 -0.00551 -0.00021 0.00186 -0.00026 0.00193 -0.00006 0.03288 0.00033 0.00013 0.00005 0.00013 0.00034 0.00042 8.45101 -12.31645 9.10065 -1.55233 3.19581 -12.54351 9.27723 3.20872 -1.55435 3.29412 20.85980 20.97483 60.44031 95.48168 -24.56683 -24.63537 -0.24008 2.09433 -0.29105 2.17300 -0.07093 36.96412 1.46066 0.59240 0.20715 0.60169 1.50600 0.37851 3.01553 -4.39481 3.24734 -0.55391 1.14034 -4.47584 3.31034 1.14495 -0.55463 1.17542 7.44329 7.48434 21.56660 34.07024 -8.76606 -8.79051 -0.08567 0.74731 -0.10386 0.77538 -0.02531 13.18972 0.52120 0.21138 0.07392 0.21470 0.53738 0.13506 2.81895 -4.10832 3.03565 -0.51780 1.06601 -4.18407 3.09455 1.07031 -0.51847 1.09880 6.95808 6.99645 20.16072 31.84926 -8.19461 -8.21748 -0.08008 0.69859 -0.09709 0.72483 -0.02366 12.32990 0.48722 0.19760 0.06910 0.20070 0.50235 0.12626 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 0.036250 -0.012533 0.001977 0.002970 -0.001150 -0.012722 0.002010 -0.001093 0.003033 -0.001626 -0.006349 -0.006369 -0.000776 0.085716 -0.011795 -0.011972 0.002531 0.002251 0.002573 0.002358 0.002907 0.057196 0.000661 0.000474 0.000375 0.000518 0.000699 -0.008962 -0.040084 0.027492 -0.000329 -0.001679 0.004442 0.024016 -0.000833 0.003622 -0.000640 -0.014930 0.000676 -0.002974 -0.002865 -0.184179 0.008165 0.020156 0.003817 -0.002420 0.001148 -0.002490 0.003760 -0.034328 0.000631 -0.000009 -0.000059 -0.000038 0.000606 0.004236 0.003834 -0.014959 -0.001647 -0.001291 -0.003292 -0.011294 -0.001177 -0.002530 -0.002394 0.016556 0.005672 0.009343 0.003641 0.098462 0.003631 -0.008184 -0.006348 0.000169 -0.003721 0.000132 -0.006666 -0.022868 -0.001291 -0.000465 -0.000316 -0.000480 -0.001306 0.004726 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 -0.008964 -0.001887 0.002240 0.003794 0.003777 0.001182 -0.001812 -0.003667 -0.004131 0.002703 -0.001951 0.002007 0.000389 -0.035534 -0.013582 0.009545 -0.003540 -0.000610 0.000019 0.000403 0.003920 -0.001517 -0.001194 -0.000557 -0.000003 0.000553 0.001199 0.000167 -0.072726 -0.000794 0.001352 -0.001939 0.000070 -0.001131 0.001869 0.001020 -0.000961 0.021144 0.000562 0.000119 0.003044 -0.285489 -0.013473 -0.016563 -0.001992 -0.000176 -0.000886 -0.000154 -0.001672 -0.010949 -0.000166 -0.000129 -0.000093 -0.000073 -0.000048 0.000574 0.005415 0.002327 0.000821 -0.002256 0.000578 -0.012278 -0.001014 -0.002352 0.002076 0.004064 0.008369 -0.006145 0.000840 0.035726 -0.025010 0.020686 0.001893 -0.000070 0.000292 -0.000209 -0.000666 -0.000378 0.000253 0.000093 0.000017 -0.000037 -0.000031 0.000160 0.6278 0.0996 0.772 -0.0031 0.9921 -0.1255 0.7784 -0.0764 -0.6231 -0.0546 -0.0407 0.0953 -2.106 -1.571 3.677 -0.751 -0.561 1.312 -0.703 -0.524 1.227 1 N 14 0.2523 -0.0415 0.9668 0.9665 0.0602 -0.2496 -0.0479 0.9973 0.0553 -0.0153 -0.0124 0.0277 1.619 1.32 -2.94 0.578 0.471 -1.049 0.54 0.44 -0.981 2 Si 29 -0.2413 -0.1396 0.9604 -0.5191 0.8547 -0.0062 0.8199 0.5 0.2787 -0.0021 -0.0017 0.0038 -1.124 -0.905 2.029 -0.401 -0.323 0.724 -0.375 -0.302 0.677 3 H 1 -0.3283 0.8444 0.4234 0.5067 -0.2208 0.8334 0.7971 0.4882 -0.3554 -0.0043 -0.0019 0.0062 -2.287 -0.999 3.286 -0.816 -0.356 1.172 -0.763 -0.333 1.096 4 H 1 0.3948 -0.2544 0.8828 0.802 -0.3734 -0.4663 0.4482 0.8921 0.0566 -0.0034 -0.0029 0.0064 -1.829 -1.574 3.402 -0.652 -0.562 1.214 -0.61 -0.525 1.135 5 H 1 0.2711 0.2792 0.9212 0.9619 -0.1144 -0.2484 0.0361 0.9534 -0.2996 -0.0153 -0.0126 0.0279 1.628 1.333 -2.962 0.581 0.476 -1.057 0.543 0.445 -0.988 6 Si 29 -0.249 0.3618 0.8984 0.509 0.8381 -0.1965 0.824 -0.4083 0.3928 -0.0021 -0.0017 0.0038 -1.122 -0.905 2.027 -0.4 -0.323 0.723 -0.374 -0.302 0.676 7 H 1 0.3917 0.4686 0.7919 0.8 0.2517 -0.5447 -0.4546 0.8468 -0.2763 -0.0034 -0.0029 0.0064 -1.823 -1.569 3.392 -0.65 -0.56 1.21 -0.608 -0.523 1.131 8 H 1 0.3226 0.7162 -0.6189 0.5042 0.4234 0.7527 0.8011 -0.5549 -0.2245 -0.0043 -0.0019 0.0062 -2.291 -0.998 3.289 -0.818 -0.356 1.174 -0.764 -0.333 1.097 9 H 1 0.8299 -0.1986 -0.5213 0.1099 0.9744 -0.1963 0.547 0.1057 0.8305 -0.0156 -0.0154 0.031 1.65 1.638 -3.289 0.589 0.585 -1.173 0.55 0.547 -1.097 10 Si 29 0.7774 0.5206 -0.353 0.6278 -0.6069 0.4874 -0.0395 0.6005 0.7987 -0.0079 -0.004 0.0119 -4.221 -2.148 6.369 -1.506 -0.767 2.273 -1.408 -0.717 2.124 11 H 1 0.7822 -0.5852 -0.2139 0.622 0.7133 0.3229 -0.0363 -0.3856 0.922 -0.0079 -0.004 0.0119 -4.217 -2.137 6.354 -1.505 -0.762 2.267 -1.407 -0.713 2.119 12 H 1 -0.0026 0.9922 -0.1247 0.8925 -0.0539 -0.4477 0.4509 0.1125 0.8854 -0.003 -0.0023 0.0053 -1.586 -1.241 2.827 -0.566 -0.443 1.009 -0.529 -0.414 0.943 13 H 1 0.7176 0.087 0.691 -7.0E-4 0.9923 -0.1242 -0.6965 0.0886 0.7121 -0.1935 -0.1886 0.3821 -33.131 -32.295 65.427 -11.822 -11.524 23.346 -11.051 -10.773 21.824 14 B 11 0.6363 0.527 0.5634 0.771 -0.4093 -0.4879 -0.0265 0.7448 -0.6667 -0.035 0.0039 0.031 -18.661 2.102 16.559 -6.659 0.75 5.909 -6.225 0.701 5.523 15 H 1 0.6392 -0.3648 0.6771 0.7688 0.28 -0.5749 0.0201 0.888 0.4594 -0.035 0.0039 0.0311 -18.655 2.076 16.58 -6.657 0.741 5.916 -6.223 0.692 5.53 16 H 1 0.1619 -0.1194 0.9796 0.7558 0.6533 -0.0453 -0.6345 0.7477 0.196 -0.0069 -4.0E-4 0.0073 -0.927 -0.055 0.982 -0.331 -0.02 0.35 -0.309 -0.018 0.328 17 C 13 0.1285 0.9911 0.0343 0.0713 -0.0437 0.9965 0.9891 -0.1256 -0.0763 -0.0025 2.0E-4 0.0023 -0.336 0.021 0.314 -0.12 0.008 0.112 -0.112 0.007 0.105 18 C 13 0.1364 -0.0581 0.9889 0.0215 0.9982 0.0557 0.9904 -0.0136 -0.1374 -0.0039 0.0012 0.0027 -0.518 0.156 0.362 -0.185 0.056 0.129 -0.173 0.052 0.121 19 C 13 -0.0796 0.9941 0.0734 0.081 -0.067 0.9945 0.9935 0.0851 -0.0752 -0.0025 1.0E-4 0.0024 -0.34 0.018 0.323 -0.121 0.006 0.115 -0.114 0.006 0.108 20 C 13 0.1672 1.0E-4 0.9859 0.7216 -0.6814 -0.1224 0.6718 0.7319 -0.114 -0.007 -5.0E-4 0.0075 -0.933 -0.069 1.001 -0.333 -0.024 0.357 -0.311 -0.023 0.334 21 C 13 0.0231 0.9982 0.0547 0.1319 -0.0572 0.9896 0.991 -0.0156 -0.133 -0.0344 -0.0243 0.0587 -4.614 -3.262 7.876 -1.646 -1.164 2.81 -1.539 -1.088 2.627 22 C 13 0.0093 -0.1225 0.9924 0.7075 0.7022 0.08 0.7067 -0.7014 -0.0932 -0.0013 -5.0E-4 0.0019 -0.707 -0.29 0.997 -0.252 -0.104 0.356 -0.236 -0.097 0.332 23 H 1 0.0655 -0.1166 0.991 0.5542 0.8302 0.0611 0.8298 -0.5452 -0.119 -5.0E-4 -4.0E-4 9.0E-4 -0.258 -0.2 0.458 -0.092 -0.071 0.163 -0.086 -0.067 0.153 24 H 1 0.1305 -0.0607 0.9896 0.0186 0.9981 0.0588 0.9913 -0.0108 -0.1314 -3.0E-4 -1.0E-4 4.0E-4 -0.176 -0.031 0.207 -0.063 -0.011 0.074 -0.059 -0.01 0.069 25 H 1 0.0857 -0.0238 0.996 -0.52 0.8517 0.065 0.8499 0.5235 -0.0606 -5.0E-4 -4.0E-4 9.0E-4 -0.259 -0.202 0.461 -0.092 -0.072 0.164 -0.086 -0.067 0.154 26 H 1 0.0226 0.0019 0.9997 -0.6929 0.7209 0.0143 0.7206 0.6931 -0.0176 -0.0013 -5.0E-4 0.0019 -0.697 -0.292 0.989 -0.249 -0.104 0.353 -0.233 -0.097 0.33 27 H 1 PT3401.900S 2025-06-18T18:48:38.000 -66.30214 -66.30213 -66.29388 -14.48495 -10.32657 -10.29477 -10.29468 -10.29397 -10.29387 -10.29189 -6.94397 -6.83556 -5.42750 -5.42749 -5.41767 -4.96424 -4.95187 -4.95166 -3.77291 -3.77290 -3.77057 -3.77056 -3.77032 -3.77032 -3.76356 -3.76066 -3.76038 -1.99864 -1.99471 -1.99464 -1.98399 -1.98399 -0.99868 -0.96210 -0.85865 -0.84898 -0.76964 -0.70168 -0.68197 -0.67996 -0.67848 -0.63651 -0.60535 -0.59946 -0.54259 -0.53887 -0.52205 -0.51645 -0.50935 -0.48545 -0.47515 -0.46762 -0.45727 -0.45585 -0.44703 -0.44328 -0.43671 -0.43035 -0.42470 -0.39965 -0.39605 -0.36579 -0.33496 -0.32638 -0.30081 -0.22337 0.02860 0.05049 0.05267 0.05858 0.07574 0.07769 0.08477 0.08894 0.09363 0.10527 0.12506 0.13097 0.13829 0.13913 0.15177 0.15944 0.16028 0.17607 0.17901 0.18315 0.18870 0.19195 0.19257 0.19392 0.19513 0.20129 0.21061 0.21628 0.22455 0.22870 0.23554 0.24386 0.24479 0.25576 0.25938 0.26231 0.27281 0.27342 0.29007 0.29265 0.29657 0.29763 0.30237 0.30522 0.30720 0.31581 0.31872 0.32092 0.32926 0.33403 0.34429 0.34659 0.36027 0.36500 0.36582 0.36931 0.37669 0.38926 0.39500 0.39650 0.40011 0.41516 0.41822 0.42388 0.42584 0.43323 0.43729 0.44154 0.44228 0.44684 0.45192 0.45277 0.45776 0.45964 0.46556 0.48122 0.49006 0.49331 0.49906 0.50447 0.50676 0.51787 0.52794 0.53839 0.55698 0.55765 0.55929 0.56790 0.57073 0.58177 0.58486 0.58630 0.60105 0.61049 0.62216 0.62563 0.65134 0.65322 0.65745 0.66166 0.66557 0.67660 0.69589 0.70059 0.71017 0.71460 0.71719 0.72738 0.73366 0.73620 0.74575 0.74666 0.74974 0.75227 0.76598 0.77706 0.78641 0.78851 0.79383 0.80750 0.81892 0.82632 0.82845 0.82927 0.83161 0.85485 0.85795 0.86314 0.87045 0.87727 0.89453 0.89775 0.90043 0.91742 0.92103 0.93349 0.93408 0.94191 0.94697 0.96340 0.96719 0.97378 0.97594 0.97981 0.98140 0.98337 0.99110 1.00225 1.00458 1.01233 1.01388 1.01529 1.01944 1.03195 1.03754 1.04203 1.04896 1.05515 1.05708 1.06332 1.07790 1.08750 1.09047 1.09468 1.11237 1.11427 1.12143 1.13850 1.14180 1.15376 1.17027 1.17471 1.17628 1.18104 1.18587 1.18865 1.20154 1.20821 1.21702 1.22444 1.23089 1.23292 1.25979 1.26753 1.27558 1.28180 1.28226 1.28649 1.29417 1.30119 1.31014 1.33318 1.34003 1.34029 1.34331 1.35067 1.35343 1.35994 1.36565 1.37079 1.38546 1.39217 1.39901 1.40143 1.40683 1.41910 1.42648 1.43147 1.43269 1.43807 1.44146 1.45214 1.45269 1.45700 1.46741 1.46774 1.47157 1.48951 1.51008 1.51861 1.52510 1.52645 1.53980 1.54493 1.55199 1.55430 1.56123 1.57028 1.58469 1.58522 1.58902 1.59435 1.60189 1.60615 1.61276 1.61453 1.61774 1.62157 1.63617 1.63897 1.64466 1.64605 1.65828 1.66741 1.67257 1.68394 1.68953 1.69644 1.69850 1.70020 1.70821 1.72364 1.72867 1.76491 1.76876 1.77855 1.78908 1.80423 1.80491 1.83004 1.84274 1.84600 1.86236 1.87915 1.88697 1.91645 1.92326 1.92744 1.95059 1.98513 1.98893 2.01120 2.02097 2.04229 2.05471 2.06835 2.08594 2.08789 2.09808 2.16666 2.17314 2.17933 2.20080 2.20334 2.21273 2.29613 2.33121 2.33426 2.34952 2.36682 2.37935 2.39013 2.42379 2.43427 2.43582 2.44509 2.45752 2.46682 2.50099 2.52261 2.55835 2.57199 2.68892 2.69620 2.70988 2.72021 2.74548 2.75448 2.78177 2.79401 2.82698 2.84922 2.85652 2.86332 2.86609 2.89024 2.90008 2.90343 2.91195 2.91782 2.92776 2.94371 2.96213 2.97621 2.98379 2.98963 2.99267 2.99795 3.01137 3.03218 3.04436 3.06781 3.08312 3.10554 3.11911 3.12024 3.12107 3.12257 3.14871 3.15678 3.16911 3.18284 3.18395 3.20978 3.21317 3.21643 3.22016 3.22557 3.23125 3.23632 3.25082 3.25201 3.25715 3.26352 3.27034 3.30392 3.30655 3.31254 3.31575 3.31977 3.32435 3.33625 3.33905 3.34345 3.37155 3.39984 3.40789 3.40994 3.41444 3.42077 3.42310 3.43277 3.43353 3.44214 3.44332 3.44348 3.44803 3.44979 3.46055 3.46082 3.47162 3.50237 3.50714 3.51512 3.52162 3.52292 3.52770 3.52786 3.54338 3.54659 3.55413 3.55721 3.56228 3.58367 3.59264 3.59809 3.59961 3.60669 3.64275 3.64878 3.65132 3.66186 3.68037 3.68728 3.70366 3.70914 3.71734 3.72301 3.73449 3.73480 3.75936 3.76170 3.76937 3.78012 3.78386 3.79349 3.79992 3.80834 3.82359 3.84216 3.84324 3.84475 3.84723 3.84782 3.85005 3.85328 3.86088 3.86164 3.87884 3.88548 3.88869 3.89266 3.90092 3.91247 3.92398 3.93894 3.96932 3.97101 3.97718 3.98423 3.98705 4.02519 4.03931 4.04257 4.06346 4.06970 4.08324 4.08760 4.08900 4.09413 4.10224 4.11710 4.13385 4.16032 4.17068 4.17346 4.18522 4.18753 4.19039 4.19903 4.21102 4.22188 4.23873 4.25416 4.25480 4.25524 4.25798 4.26630 4.27137 4.27855 4.28440 4.29354 4.32275 4.32359 4.33150 4.33485 4.34031 4.35911 4.36299 4.38457 4.38542 4.40481 4.41392 4.41807 4.43435 4.44218 4.51830 4.52290 4.54137 4.55852 4.55997 4.59697 4.59954 4.60465 4.61698 4.62465 4.62617 4.64831 4.67354 4.68467 4.68765 4.69256 4.70102 4.70161 4.70795 4.72205 4.73489 4.73573 4.74306 4.75440 4.77295 4.79936 4.80082 4.83261 4.83725 4.84145 4.85325 4.86244 4.86407 4.88202 4.92184 5.00664 5.03748 5.04175 5.06855 5.14503 5.14723 5.19880 5.22889 5.24428 5.24846 5.25019 5.28087 5.32765 5.33149 5.39412 5.39768 5.43704 5.44459 5.44598 5.47133 5.49102 5.50980 5.53753 5.61711 5.62385 5.62849 5.66205 5.71974 5.72158 5.73064 5.73918 5.80449 5.98631 6.10024 6.22453 6.63309 6.86473 6.86487 6.89204 6.93371 6.93406 6.93963 6.97251 6.99231 7.00365 12.35813 12.36966 12.37763 15.55861 22.48515 22.98881 23.19612 23.26092 23.31148 24.01224 32.37254 34.81377 34.88307 35.15204 43.16776 119.80374 -66.30208 -66.30208 -66.29390 -14.48452 -10.32567 -10.29478 -10.29469 -10.29393 -10.29382 -10.29193 -6.94385 -6.83027 -5.42744 -5.42744 -5.41767 -4.96431 -4.95170 -4.95149 -3.77282 -3.77282 -3.77053 -3.77053 -3.77024 -3.77023 -3.76356 -3.76061 -3.76041 -1.99854 -1.99470 -1.99463 -1.98380 -1.98380 -0.99503 -0.96158 -0.85767 -0.84883 -0.76903 -0.70146 -0.68046 -0.67912 -0.67231 -0.63108 -0.60375 -0.58797 -0.54214 -0.53834 -0.52044 -0.51156 -0.50919 -0.48275 -0.46864 -0.46714 -0.45596 -0.45290 -0.44619 -0.43914 -0.43505 -0.43006 -0.41951 -0.39613 -0.39079 -0.36511 -0.33504 -0.32576 -0.30020 0.00504 0.03043 0.05125 0.05260 0.06666 0.07583 0.08136 0.08970 0.09271 0.09775 0.10829 0.12788 0.13096 0.14006 0.14086 0.15743 0.15967 0.16694 0.17786 0.17937 0.18506 0.19038 0.19210 0.19364 0.19559 0.19654 0.20233 0.21132 0.21775 0.22449 0.23040 0.24219 0.24415 0.24924 0.25597 0.26003 0.26293 0.27289 0.27647 0.29041 0.29377 0.29756 0.29881 0.30409 0.30725 0.30800 0.31702 0.32020 0.32228 0.33091 0.33426 0.34643 0.34858 0.36357 0.36603 0.36915 0.37297 0.38021 0.39126 0.39610 0.39890 0.40098 0.41567 0.41906 0.42587 0.42624 0.43375 0.43805 0.44253 0.44329 0.44713 0.45320 0.45344 0.45942 0.46122 0.46750 0.48291 0.49042 0.49338 0.49927 0.50465 0.50708 0.51789 0.53233 0.53979 0.55825 0.55902 0.56161 0.56979 0.57128 0.58213 0.58645 0.59021 0.60254 0.61082 0.62624 0.62839 0.65236 0.65426 0.65917 0.66590 0.66750 0.67821 0.69711 0.70191 0.71462 0.71765 0.71985 0.72794 0.73532 0.73843 0.74652 0.75056 0.75219 0.75342 0.76656 0.77802 0.78792 0.78960 0.79631 0.80901 0.82085 0.82849 0.82925 0.82954 0.83193 0.85544 0.85840 0.86596 0.87286 0.87852 0.89544 0.89916 0.90394 0.92051 0.92267 0.93422 0.93607 0.94638 0.94811 0.96375 0.96901 0.97439 0.97677 0.98034 0.98190 0.98431 0.99172 1.00310 1.00554 1.01300 1.01546 1.01678 1.02068 1.03261 1.03780 1.04332 1.04973 1.05587 1.05733 1.06341 1.07803 1.09023 1.09064 1.09503 1.11259 1.11667 1.12176 1.14304 1.14487 1.15490 1.17039 1.17481 1.17655 1.18404 1.18819 1.19227 1.20276 1.20955 1.21813 1.22458 1.23250 1.23544 1.26422 1.26761 1.27671 1.28236 1.28316 1.28681 1.29659 1.30303 1.31082 1.33532 1.34050 1.34115 1.34602 1.35126 1.35416 1.36020 1.36968 1.37096 1.38673 1.39670 1.40097 1.40260 1.40838 1.41935 1.42690 1.43251 1.43647 1.43888 1.44149 1.45297 1.45419 1.46411 1.46844 1.47042 1.47452 1.49149 1.51170 1.52027 1.52544 1.52925 1.54291 1.54763 1.55357 1.55452 1.56242 1.57109 1.58512 1.58573 1.58975 1.59569 1.60367 1.60977 1.61378 1.61673 1.61971 1.62269 1.63918 1.64139 1.64587 1.64782 1.65897 1.67075 1.67328 1.68421 1.69033 1.69937 1.70013 1.70290 1.70938 1.72822 1.73191 1.76653 1.77266 1.77862 1.79069 1.80591 1.81014 1.83146 1.84414 1.84787 1.86937 1.88013 1.89496 1.91721 1.92682 1.92991 1.95743 1.98677 1.99222 2.01139 2.02159 2.04252 2.05872 2.06912 2.09542 2.09987 2.10580 2.16721 2.18005 2.19427 2.20399 2.22975 2.23114 2.32198 2.34750 2.34990 2.35042 2.36800 2.38038 2.39031 2.43059 2.43783 2.44518 2.45838 2.46449 2.48524 2.50185 2.53396 2.56492 2.58361 2.68937 2.69697 2.71126 2.72032 2.74597 2.75486 2.78203 2.79411 2.82731 2.84928 2.85776 2.86363 2.86672 2.89049 2.90033 2.90350 2.91452 2.91819 2.92891 2.94490 2.96446 2.97856 2.98389 2.99017 2.99380 3.00270 3.01260 3.03273 3.04553 3.06792 3.08335 3.10587 3.11930 3.12043 3.12124 3.12274 3.14900 3.15700 3.16933 3.18335 3.18411 3.21187 3.21384 3.21682 3.22063 3.22575 3.23152 3.23661 3.25134 3.25270 3.25738 3.26480 3.27187 3.30425 3.30700 3.31354 3.31605 3.32060 3.32549 3.33660 3.33996 3.34377 3.37190 3.40037 3.40805 3.41099 3.41568 3.42125 3.42357 3.43378 3.43388 3.44258 3.44373 3.44445 3.44849 3.45011 3.46067 3.46108 3.47412 3.50260 3.50816 3.51637 3.52264 3.52366 3.52932 3.52964 3.54483 3.54696 3.55500 3.55817 3.56475 3.58381 3.59278 3.60023 3.60066 3.60763 3.64327 3.64957 3.65205 3.66211 3.68229 3.68778 3.70496 3.71046 3.71831 3.72491 3.73486 3.73645 3.76201 3.76272 3.77279 3.78065 3.78480 3.79597 3.80153 3.80877 3.82410 3.84251 3.84384 3.84579 3.84743 3.84794 3.85056 3.85360 3.86178 3.86211 3.87983 3.88648 3.88899 3.89525 3.90116 3.91287 3.92405 3.93998 3.96947 3.97108 3.97887 3.98527 3.98722 4.02635 4.04020 4.04450 4.06486 4.07154 4.08523 4.08829 4.09151 4.09444 4.10349 4.11739 4.13542 4.16047 4.17177 4.17421 4.18632 4.18781 4.19070 4.20014 4.21166 4.22343 4.24071 4.25463 4.25525 4.25564 4.25883 4.26734 4.27187 4.27895 4.28452 4.29384 4.32290 4.32542 4.33161 4.33625 4.34082 4.35999 4.36642 4.38475 4.38549 4.40596 4.41408 4.41893 4.43480 4.44620 4.52406 4.52469 4.54243 4.55882 4.56199 4.59866 4.60141 4.60562 4.61847 4.62542 4.62646 4.65017 4.67631 4.68572 4.68774 4.69285 4.70172 4.70352 4.70803 4.72291 4.73553 4.73696 4.74487 4.75450 4.77441 4.80092 4.80138 4.83305 4.83802 4.84158 4.85337 4.86450 4.86662 4.88256 4.92186 5.00671 5.03848 5.04181 5.07234 5.14521 5.15025 5.20158 5.23305 5.24612 5.24862 5.25035 5.28319 5.32816 5.33209 5.39426 5.39778 5.43761 5.44516 5.44656 5.47151 5.49137 5.51046 5.53930 5.61873 5.62457 5.62875 5.66350 5.71999 5.72312 5.73173 5.73949 5.80463 5.98663 6.10036 6.22470 6.63328 6.86500 6.86521 6.89273 6.93387 6.93427 6.93982 6.97312 6.99313 7.00414 12.35832 12.36979 12.37801 15.56933 22.48556 22.98969 23.19613 23.26088 23.31153 24.01233 32.37305 34.81409 34.88340 35.15171 43.16791 119.80352 2-A. 2.4700 0.1809 1.4470 2.8684 -93.0699 -112.6063 -126.9259 0.0591 -1.3503 -0.2884 17.7974 -1.7389 -16.0586 0.0591 -1.3503 -0.2884 -81.0057 -1.9217 -12.3969 -28.7321 -2.9010 -6.3773 -21.1727 0.4196 -5.7020 -6.1284 -8913.7386 -864.5936 -578.8902 -4.4606 -141.6195 -1.4764 -0.7298 32.0299 -1.6159 -1589.9737 -1853.6054 -254.6587 -7.4217 -7.7569 3.0937 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 BPR 2025-06-18T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1484.1383484 S2=0.753887 S2-1=0. S2A=0.750012 RMSD=4.465e-09 Dipole=-1.0950971,0.0306146,0.2708544 Quadrupole=10.5128389,-2.3804141,-8.1324249,3.2867387,7.1560597,-2.7445208 PG=C01 [X(C6H16B1I1N1Si3)] 0 -1.3828011203 -0.1295233183 0.0469009228 0 -2.1239837621 -1.7826571569 -0.0087136461 0 -3.4839313593 -1.694800343 0.5940802939 0 -2.2087239021 -2.1777330182 -1.435445775 0 -1.2691512022 -2.6935102289 0.7874712312 0 -2.2778155413 1.1247420875 -0.9075955365 0 -3.6412941694 1.2591607616 -0.3215577034 0 -1.5402681385 2.4036517635 -0.7859431737 0 -2.3551878628 0.63892458 -2.3064868427 0 -0.8054683369 0.4124517449 1.7007145759 0 -0.0258518307 -0.6669911939 2.3488786167 0 -0.1509235629 1.7373787993 1.6050980565 0 -2.0795853877 0.5882435441 2.4827892371 0 0.1026868481 -0.2394274771 -0.5623436281 0 0.4854155747 -1.3808175092 -0.7087017906 0 0.3797926317 0.6549698908 -1.3330126112 0 5.6280381558 -0.2788311066 2.5275345301 0 6.8910768752 -0.0434419029 3.070705567 0 7.5613055639 1.1498638411 2.8059069007 0 6.9633340292 2.1115283872 1.9928993135 0 5.7006063659 1.8859047232 1.4449690703 0 5.0345938166 0.6887700799 1.7145368857 0 5.1085673807 -1.2157955752 2.737761455 0 7.352555911 -0.8028866581 3.7060256078 0 8.5501055723 1.3301815267 3.2327754738 0 7.4817560108 3.0490898411 1.7794786691 0 5.2378578503 2.6425594314 0.8083766545 0 3.1156298401 0.3401425259 0.8864333656