Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 16-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 41 42 234 (5D, 7F) def2SVP 75 75 C1[X(C8H16BN2)] C1[X(C8H16BN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 134.90999999999997 0 2 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.3457,.5688,-1.1382;2.086,-.6208,-1.1877;2.452,-1.2004,.0002;2.0861,-.6202,1.188;1.3459,.5694,1.1378;3.0347,-2.1311,.0005;2.3532,-1.0604,2.1553;1.0096,1.1002,2.0259;.0433,2.4748,-.0003;.4908,3.1037,1.0191;.4899,3.1026,-1.0206;1.0232,1.0995,-.0003;-2.3697,-.5857,.0001;-2.8746,.7418,-.0003;-3.1473,1.1869,-.9613;-3.1479,1.1872,.9603;-1.8599,-1.113,1.2112;-2.4403,-.7413,2.0695;-1.9339,-2.2163,1.2165;-.788,-.8682,1.4156;-1.8597,-1.1139,-1.2106;-1.9339,-2.2171,-1.2151;-2.4399,-.7427,-2.0692;-.7878,-.8694,-1.4149;-.7399,2.2133,.0004;2.353,-1.0615,-2.1549;1.0092,1.099,-2.0265; /usr/local/CompChem/Gaussian/g16/g16 Output=41_TMA_p.log chk=41_TMA_p.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 12 12 12 12 12 1 1 1 11 1 1 14 14 12 1 1 12 1 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 3 1 1 2 2 0 1 1 0 1 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 3 3 4 4 5 5 5 8 9 9 9 9 13 13 13 14 14 14 17 17 17 21 21 21 24 2 12 24 27 3 26 4 6 5 7 8 12 20 20 10 11 12 25 14 17 21 15 16 25 18 19 20 22 23 24 27 1.402 1.2963 2.5878 1.0879 1.3716 1.0959 1.3716 1.0981 1.402 1.0959 1.0879 1.2964 2.5879 2.7347 1.2787 1.2785 1.6887 0.8257 1.4203 1.4159 1.4159 1.0936 1.0935 2.5927 1.1007 1.1057 1.1183 1.1057 1.1007 1.1183 2.7346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 12 12 1 1 3 2 2 4 3 3 5 4 4 4 8 12 10 10 10 11 11 12 1 1 5 14 14 17 13 13 13 15 15 16 13 13 13 18 18 19 5 8 13 13 13 22 22 23 1 21 9 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 9 9 9 9 9 9 12 12 12 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 21 21 21 21 21 21 24 24 25 12 24 27 24 27 3 26 26 4 6 6 5 7 7 8 12 20 12 20 11 12 25 12 25 25 5 9 9 17 21 21 15 16 25 16 25 25 18 19 20 19 20 20 17 17 22 23 24 23 24 24 21 27 14 120.6516 87.7082 123.2301 96.6793 116.1182 117.958 120.0718 121.97 120.0075 119.9975 119.9945 117.9572 121.9694 120.0732 123.2301 120.6529 87.7173 116.1169 96.6703 105.811 101.3899 119.1465 101.3767 119.1773 107.0056 122.768 118.5431 118.5238 118.4459 118.4543 117.5646 117.9885 117.9846 103.7585 122.9464 88.5478 88.5331 110.5657 110.5802 114.8285 107.3377 106.7978 106.3607 153.167 145.9373 110.5803 110.5641 114.8301 107.3354 106.3634 106.7972 153.1576 145.9116 163.8857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 12 12 24 24 27 27 2 2 24 24 27 27 2 12 1 1 26 26 2 2 6 6 3 3 3 7 7 7 4 4 8 8 20 20 4 12 10 10 11 11 25 25 10 11 12 17 17 17 21 21 21 14 14 14 21 21 21 14 14 14 17 17 17 13 15 16 13 13 18 18 19 19 13 13 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 2 2 2 2 2 2 12 12 12 12 12 12 24 24 3 3 3 3 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 20 20 12 12 12 12 12 12 25 25 25 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 20 20 20 20 20 20 24 24 24 24 24 24 3 26 3 26 3 26 5 9 5 9 5 9 21 21 4 6 4 6 5 7 5 7 8 12 20 8 12 20 1 9 1 9 1 9 17 17 1 5 1 5 1 5 14 14 14 15 16 25 15 16 25 18 19 20 18 19 20 22 23 24 22 23 24 9 9 9 5 8 5 8 5 8 1 27 1 27 1 27 0.1245 179.9704 -96.2827 83.5633 -179.8704 -0.0245 -0.6854 -175.9428 90.6095 -84.6479 179.3098 4.0524 143.5129 22.914 0.4129 -179.8309 -179.4299 0.3263 -0.4176 179.4316 179.8262 -0.3246 179.879 -0.1146 96.2875 0.0268 -179.9668 -83.5647 0.6804 175.9386 -179.3137 -4.0554 -90.6199 84.6383 -143.455 -22.854 -146.6995 37.8389 -37.7918 146.7466 87.7686 -87.693 -114.2592 113.7756 -0.2423 172.3233 -19.2036 76.5507 19.175 -172.352 -76.5977 35.5043 154.246 -85.4059 -171.109 -52.3673 67.9808 -154.2346 -35.4967 85.4125 52.3809 171.1189 -67.9719 0.2531 -118.2434 118.7417 23.2263 68.2547 -99.7286 -54.7002 145.8753 -169.0964 -23.2711 -68.266 -145.9232 169.0819 99.6822 54.6873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 234 A 387 245 608.8229224904 27 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 52 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00161 0.00323 0.00485 0.00814 0.00926 0.01017 0.01266 0.01393 0.01486 0.01740 0.02010 0.02191 0.02203 0.02320 0.02346 0.02451 0.02489 0.02703 0.03338 0.03680 0.04271 0.05042 0.05373 0.06084 0.06597 0.06761 0.06987 0.08093 0.09104 0.09759 0.10044 0.10302 0.10689 0.11243 0.11282 0.12143 0.12917 0.13350 0.14391 0.14683 0.15830 0.15992 0.16000 0.16001 0.16206 0.16596 0.19221 0.19715 0.20237 0.20922 0.21335 0.24137 0.30013 0.31539 0.31726 0.33058 0.33095 0.33601 0.33667 0.33924 0.34144 0.34163 0.34406 0.35019 0.39653 0.40420 0.40504 0.42001 0.43274 0.46055 0.49593 0.49979 0.65407 0.65717 -3.63139182e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.62175 2.52962 7.30264 2.06113 2.62983 2.06058 2.62979 2.06330 2.62186 2.06058 2.06111 2.52954 7.28475 8.22129 2.31535 2.31538 3.04516 2.32150 2.61397 2.72136 2.72137 2.06412 2.06411 6.26614 2.07755 2.08067 2.09715 2.08071 2.07752 2.09721 8.24366 2.13084 0.79692 2.13935 1.98982 2.01298 2.07643 2.08579 2.12096 2.07014 2.10652 2.10652 2.07645 2.12096 2.08576 2.13938 2.13079 0.79986 2.01300 1.99034 1.98007 1.85774 1.96059 1.85767 1.96034 1.83490 2.08162 2.09930 2.09996 2.06371 2.06382 2.01705 2.03892 2.03909 2.96515 2.05875 1.16225 1.15497 1.91747 1.92351 1.96659 1.88614 1.88322 1.88466 1.88658 1.81694 1.92354 1.91745 1.96679 1.88611 1.88442 1.88327 1.88113 1.81022 1.97181 0.00199 -3.13491 -1.62757 1.51873 3.13704 0.00015 -0.01255 -3.08132 0.88466 -2.18411 3.13514 0.06637 2.95311 0.99484 0.00871 -3.13669 -3.13768 0.00010 -0.00887 3.13791 3.13653 0.00012 -3.13668 -0.00164 1.63043 -0.00017 3.13487 -1.51624 0.01238 3.08112 -3.13533 -0.06659 -0.88854 2.18020 -2.94293 -0.98495 -2.67212 0.54307 -0.55490 2.66029 1.52793 -1.54007 -2.00981 2.01626 0.00332 -3.14088 -0.56454 1.26722 0.56543 -3.14141 -1.30965 0.71336 2.78980 -1.38698 -2.97816 -0.90171 1.20469 -2.78706 -0.71065 1.38987 0.90449 2.98090 -1.20176 0.01791 -1.93527 1.92966 0.93196 1.16873 -1.18796 -0.95119 3.06046 -2.98595 -0.93045 -1.16540 -3.05896 2.98927 1.18960 0.95465 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00084 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00107 -0.00131 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00036 0.00000 -0.00009 -0.00001 -0.00020 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00022 0.00001 0.00034 0.00006 0.00001 -0.00001 0.00001 0.00001 -0.00010 -0.00001 0.00003 -0.00003 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 -0.00025 -0.00003 0.00006 0.00015 -0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00002 -0.00006 -0.00013 -0.00001 -0.00000 -0.00004 0.00001 0.00000 0.00003 0.00029 0.00031 0.00017 -0.00001 0.00000 0.00035 0.00036 -0.00000 0.00001 -0.00007 0.00013 -0.00027 -0.00007 -0.00008 0.00012 0.00016 -0.00001 0.00006 0.00002 0.00005 0.00001 -0.00003 -0.00007 0.00001 -0.00003 -0.00006 -0.00005 0.00033 -0.00002 -0.00001 0.00037 0.00010 -0.00010 0.00012 -0.00008 0.00022 0.00002 -0.00011 -0.00042 0.00042 0.00063 0.00051 0.00071 0.00048 0.00068 -0.00015 -0.00024 -0.00020 -0.00006 -0.00015 0.00015 0.00009 -0.00000 0.00030 -0.00012 -0.00012 -0.00016 -0.00026 -0.00025 -0.00029 -0.00009 -0.00008 -0.00006 0.00005 0.00006 0.00007 0.00010 0.00020 0.00049 0.00005 0.00008 0.00004 0.00007 0.00001 0.00004 -0.00011 -0.00013 -0.00008 -0.00010 -0.00012 -0.00013 0.00000 0.00001 0.00010 -0.00004 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00004 0.00001 0.00015 -0.00004 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00033 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00014 0.00001 0.00009 -0.00002 -0.00011 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00008 0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00013 -0.00002 0.00001 0.00001 -0.00004 -0.00004 0.00001 -0.00005 -0.00005 0.00022 0.00009 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00009 0.00010 -0.00022 -0.00002 0.00000 0.00011 0.00013 -0.00002 -0.00000 0.00007 -0.00008 0.00012 -0.00003 0.00007 -0.00008 0.00003 -0.00009 -0.00004 -0.00001 -0.00006 -0.00003 0.00004 0.00006 0.00002 0.00003 0.00001 0.00001 0.00008 -0.00000 -0.00001 0.00007 -0.00006 0.00009 -0.00007 0.00009 -0.00016 -0.00001 0.00007 0.00006 0.00022 0.00007 0.00019 0.00003 0.00020 0.00005 -0.00008 -0.00001 -0.00004 -0.00004 -0.00003 -0.00001 0.00010 0.00011 0.00012 0.00013 0.00013 0.00014 -0.00002 -0.00002 -0.00001 -0.00021 -0.00021 -0.00023 -0.00006 -0.00006 -0.00008 0.00005 0.00017 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00073 -0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00001 -0.00092 -0.00135 0.00000 -0.00000 -0.00001 0.00004 0.00001 0.00003 0.00002 -0.00000 -0.00000 0.00005 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00022 0.00001 -0.00001 -0.00003 -0.00031 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00002 -0.00015 0.00002 0.00037 0.00005 -0.00001 -0.00004 -0.00002 -0.00002 0.00003 -0.00003 0.00004 -0.00002 -0.00006 -0.00005 -0.00003 -0.00005 -0.00006 -0.00004 0.00006 0.00002 0.00013 -0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00002 -0.00006 -0.00013 0.00001 -0.00001 -0.00005 0.00001 0.00002 0.00003 0.00039 0.00041 -0.00005 -0.00003 0.00001 0.00046 0.00050 -0.00003 0.00001 -0.00001 0.00004 -0.00015 -0.00010 -0.00001 0.00004 0.00019 -0.00010 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00005 -0.00005 0.00041 -0.00003 -0.00002 0.00044 0.00004 -0.00000 0.00005 0.00000 0.00005 0.00001 -0.00004 -0.00035 0.00065 0.00070 0.00069 0.00074 0.00068 0.00073 -0.00023 -0.00026 -0.00024 -0.00010 -0.00017 0.00014 0.00018 0.00011 0.00042 0.00001 0.00001 -0.00002 -0.00027 -0.00027 -0.00030 -0.00030 -0.00029 -0.00029 -0.00002 -0.00000 -0.00001 0.00015 0.00037 0.00045 0.00000 0.00004 0.00001 0.00005 -0.00001 0.00002 -0.00011 -0.00012 -0.00010 -0.00011 -0.00014 -0.00015 2.62175 2.52962 7.30191 2.06110 2.62983 2.06058 2.62980 2.06330 2.62185 2.06058 2.06108 2.52955 7.28383 8.21994 2.31535 2.31538 3.04515 2.32154 2.61398 2.72139 2.72139 2.06411 2.06410 6.26619 2.07754 2.08067 2.09715 2.08071 2.07752 2.09720 8.24344 2.13086 0.79691 2.13932 1.98950 2.01300 2.07643 2.08576 2.12098 2.07012 2.10653 2.10652 2.07646 2.12099 2.08573 2.13934 2.13081 0.79971 2.01302 1.99071 1.98012 1.85773 1.96055 1.85765 1.96032 1.83493 2.08159 2.09934 2.09994 2.06365 2.06376 2.01702 2.03887 2.03902 2.96512 2.05881 1.16228 1.15510 1.91745 1.92351 1.96657 1.88615 1.88326 1.88464 1.88652 1.81681 1.92355 1.91743 1.96674 1.88612 1.88444 1.88330 1.88151 1.81063 1.97176 0.00196 -3.13490 -1.62710 1.51922 3.13701 0.00015 -0.01256 -3.08128 0.88450 -2.18422 3.13514 0.06642 2.95329 0.99473 0.00873 -3.13668 -3.13770 0.00008 -0.00886 3.13790 3.13655 0.00012 -3.13674 -0.00169 1.63084 -0.00020 3.13485 -1.51581 0.01242 3.08111 -3.13528 -0.06658 -0.88849 2.18020 -2.94297 -0.98530 -2.67147 0.54376 -0.55420 2.66103 1.52861 -1.53934 -2.01004 2.01600 0.00308 -3.14098 -0.56471 1.26736 0.56561 -3.14130 -1.30923 0.71337 2.78982 -1.38699 -2.97843 -0.90198 1.20439 -2.78736 -0.71094 1.38958 0.90448 2.98090 -1.20177 0.01806 -1.93489 1.93011 0.93196 1.16876 -1.18795 -0.95114 3.06045 -2.98593 -0.93055 -1.16552 -3.05905 2.98917 1.18946 0.95450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001681 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.811239e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 3 3 4 4 5 5 5 8 9 9 9 9 13 13 13 14 14 14 17 17 17 21 21 21 24 2 12 24 27 3 26 4 6 5 7 8 12 20 20 10 11 12 25 14 17 21 15 16 25 18 19 20 22 23 24 27 1.3874 1.3386 3.8644 1.0907 1.3916 1.0904 1.3916 1.0919 1.3874 1.0904 1.0907 1.3386 3.8549 4.3505 1.2252 1.2252 1.6114 1.2285 1.3833 1.4401 1.4401 1.0923 1.0923 3.3159 1.0994 1.101 1.1098 1.1011 1.0994 1.1098 4.3624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 12 12 1 1 3 2 2 4 3 3 5 4 4 4 8 12 10 10 10 11 11 12 1 1 5 14 14 17 13 13 13 15 15 16 13 13 13 18 18 19 5 8 13 13 13 22 22 23 1 21 9 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 9 9 9 9 9 9 12 12 12 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 21 21 21 21 21 21 24 24 25 12 24 27 24 27 3 26 26 4 6 6 5 7 7 8 12 20 12 20 11 12 25 12 25 25 5 9 9 17 21 21 15 16 25 16 25 25 18 19 20 19 20 20 17 17 22 23 24 23 24 24 21 27 14 122.0883 45.66 122.5756 114.008 115.3351 118.9705 119.5067 121.5222 118.6102 120.695 120.6945 118.9721 121.5222 119.5051 122.5773 122.0853 45.8287 115.3364 114.0382 113.4496 106.4406 112.3333 106.4367 112.319 105.1322 119.2678 120.2809 120.3186 118.242 118.2482 115.5685 116.8213 116.8311 169.8908 117.9576 66.5922 66.1751 109.863 110.2088 112.6772 108.0678 107.9005 107.9831 108.0932 104.1031 110.2108 109.8615 112.6888 108.0659 107.9693 107.9033 107.7805 103.7178 112.9764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 12 12 24 24 27 27 2 2 24 24 27 27 2 12 1 1 26 26 2 2 6 6 3 3 3 7 7 7 4 4 8 8 20 20 4 12 10 10 11 11 25 25 10 11 12 17 17 17 21 21 21 14 14 14 21 21 21 14 14 14 17 17 17 13 15 16 13 13 18 18 19 19 13 13 22 22 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 17 17 17 17 17 17 21 21 21 21 21 2 2 2 2 2 2 12 12 12 12 12 12 24 24 3 3 3 3 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 20 20 12 12 12 12 12 12 25 25 25 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 20 20 20 20 20 20 24 24 24 24 24 3 26 3 26 3 26 5 9 5 9 5 9 21 21 4 6 4 6 5 7 5 7 8 12 20 8 12 20 1 9 1 9 1 9 17 17 1 5 1 5 1 5 14 14 14 15 16 25 15 16 25 18 19 20 18 19 20 22 23 24 22 23 24 9 9 9 5 8 5 8 5 8 1 27 1 27 1 0.1137 -179.6169 -93.2527 87.0166 179.739 0.0083 -0.719 -176.5465 50.6871 -125.1404 179.6304 3.8029 169.2006 56.9999 0.4989 -179.7191 -179.7761 0.0059 -0.5082 179.789 179.7098 0.007 -179.7188 -0.0942 93.4169 -0.0099 179.6147 -86.8743 0.7091 176.5349 -179.6409 -3.815 -50.9098 124.9161 -168.6175 -56.4333 -153.1012 31.1154 -31.7932 152.4235 87.5437 -88.2397 -115.1537 115.5229 0.1905 -179.9594 -32.3455 72.6064 32.3967 -179.9894 -75.0374 40.8726 159.8441 -79.468 -170.6358 -51.6644 69.0236 -159.6869 -40.7173 79.6336 51.8236 170.7931 -68.856 1.0264 -110.8826 110.5611 53.3973 66.9631 -68.0649 -54.4991 175.3516 -171.0826 -53.3106 -66.7725 -175.2653 171.2728 68.1591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0188279770 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.90999999999997 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.3457,.5688,-1.1382;2.086,-.6208,-1.1877;2.452,-1.2004,.0002;2.0861,-.6202,1.188;1.3459,.5694,1.1378;3.0347,-2.1311,.0005;2.3532,-1.0604,2.1553;1.0096,1.1002,2.0259;.0433,2.4748,-.0003;.4908,3.1037,1.0191;.4899,3.1026,-1.0206;1.0232,1.0995,-.0003;-2.3697,-.5857,.0001;-2.8746,.7418,-.0003;-3.1474,1.1869,-.9613;-3.1479,1.1872,.9603;-1.8599,-1.113,1.2112;-2.4403,-.7413,2.0695;-1.9338,-2.2163,1.2164;-.788,-.8682,1.4156;-1.8597,-1.1139,-1.2106;-1.9339,-2.2171,-1.2151;-2.4399,-.7427,-2.0692;-.7878,-.8694,-1.4149;-.7399,2.2133,.0004;2.353,-1.0615,-2.1549;1.0092,1.099,-2.0265; 0.000000 1.401983 0.000000 2.376912 1.371554 0.000000 2.715257 2.375693 1.371557 0.000000 2.275979 2.715231 2.376885 1.401959 0.000000 3.382089 2.143113 1.098088 2.143083 3.382043 0.000000 3.810015 3.382400 2.161872 1.095861 2.169366 2.500827 0.000000 3.225904 3.800998 3.387641 2.195566 1.087866 4.317896 2.547545 0.000000 2.573702 3.894272 4.394179 3.894099 2.573470 5.492077 4.741316 2.632276 0.000000 3.436703 4.613802 4.838367 4.054763 2.677356 5.908690 4.701001 2.301517 1.278715 0.000000 2.677083 4.054570 4.838165 4.613560 3.436389 5.908527 5.557791 3.682503 1.278466 2.039716 0.000000 1.296325 2.345021 2.707602 2.345037 1.296351 3.805685 3.328807 2.026223 1.688651 2.310739 2.310354 0.000000 4.053761 4.611478 4.860805 4.611589 4.053978 5.621083 5.213146 4.285596 3.897398 4.778434 4.777342 3.788433 0.000000 4.374399 5.279581 5.669659 5.279724 4.374655 6.570672 5.935058 4.395581 3.393711 4.236012 4.234812 3.914162 1.420311 0.000000 4.538819 5.541376 6.162519 5.939173 4.997693 7.081815 6.709690 5.119704 3.572483 4.564300 4.111321 4.280734 2.161254 1.093575 0.000000 4.997818 5.939378 6.162888 5.541933 4.539530 7.082155 6.061522 4.292801 3.572738 4.113005 4.563534 4.281164 2.161168 1.093522 1.921570 0.000000 4.315550 4.644072 4.479618 3.976719 3.621195 5.143910 4.317935 3.714317 4.238240 4.831553 5.317339 3.830874 1.415944 2.436811 3.415702 2.648184 0.000000 5.132165 5.577758 5.331760 4.613047 4.113561 6.015683 4.804937 3.910911 4.560247 4.947641 5.736734 4.434940 2.076419 2.583097 3.661051 2.334531 1.100735 0.000000 4.904694 4.948202 4.663400 4.325299 4.303811 5.115922 4.538352 4.507557 5.234109 5.849822 6.258535 4.606436 2.080441 3.334061 4.218596 3.622568 1.105726 1.777541 0.000000 3.624818 3.885679 3.551279 2.893762 2.587933 4.267425 3.232893 2.734678 3.724460 4.191519 4.830663 3.026103 2.141342 2.991795 3.929303 3.162416 1.118319 1.781501 1.780421 0.000000 3.620959 3.976466 4.479379 4.643938 4.315603 5.143636 5.392687 4.859014 4.238537 5.318390 4.830717 3.830847 1.415914 2.436893 2.648348 3.415697 2.421816 3.351804 2.666672 2.847059 0.000000 4.303801 4.325316 4.663392 4.948236 4.904868 5.115882 5.574682 5.492957 5.234417 6.259589 5.849103 4.606549 2.080395 3.334054 3.622705 4.218433 2.666745 3.636307 2.431537 3.170669 1.105698 0.000000 4.113092 4.612549 5.331340 5.577509 5.132116 6.015229 6.396989 5.662583 4.560563 5.737744 4.946661 4.434764 2.076374 2.583162 2.334724 3.661009 3.351807 4.138622 3.636321 3.858511 1.100736 1.777494 0.000000 2.587784 2.893444 3.550874 3.885380 3.624782 4.266959 4.759093 4.353024 3.724968 4.831676 4.191029 3.026127 2.141311 2.991938 3.162505 3.929492 2.846994 3.858501 3.170417 2.830502 1.118288 1.780405 1.781469 0.000000 2.889737 4.174864 4.673494 4.174360 2.889086 5.755136 4.992816 2.898723 0.825747 1.829073 1.829115 2.085432 3.238940 2.592660 2.788204 2.787925 3.712794 3.987734 4.746067 3.391255 3.713568 4.746715 3.988816 3.392362 0.000000 2.169381 1.095870 2.161883 3.382413 3.809998 2.500889 4.310218 4.894528 4.741573 5.558026 4.700857 3.328790 5.212949 5.934811 6.060854 6.709757 5.392795 6.397181 5.574651 4.759412 4.317597 4.538310 4.804294 3.232524 4.993575 0.000000 1.087852 2.195575 3.387650 3.801009 3.225906 4.317931 4.894531 4.052333 2.632708 3.682862 2.301327 2.026203 4.285180 4.395094 4.291810 5.119579 4.858782 5.662407 5.492656 4.352907 3.713975 4.507435 3.910285 2.734571 2.899887 2.547543 0.000000 C8H16BN2(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 0 134.90999999999997 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.3527,.5328,-1.1382;2.0645,-.6741,-1.1877;2.4166,-1.2622,.0002;2.0646,-.6735,1.188;1.3529,.5334,1.1378;2.977,-2.2065,.0005;2.3212,-1.1199,2.1553;1.0294,1.072,2.0259;.0961,2.4693,-.0003;.5584,3.0874,1.0191;.5575,3.0863,-1.0206;1.043,1.0711,-.0003;-2.3892,-.5329,.0001;-2.8622,.8063,-.0003;-3.1243,1.2577,-.9613;-3.1249,1.258,.9603;-1.892,-1.0722,1.2112;-2.4634,-.6868,2.0695;-1.9922,-2.1734,1.2164;-.8146,-.853,1.4156;-1.8918,-1.0731,-1.2106;-1.9923,-2.1742,-1.2151;-2.463,-.6882,-2.0692;-.8144,-.8542,-1.4149;-.6932,2.2265,.0004;2.3209,-1.121,-2.1549;1.029,1.0709,-2.0265; 1.4612350 0.7249163 0.6578235 -14.50948 -14.45416 -10.36999 -10.36997 -10.34990 -10.34366 -10.34365 -10.32300 -10.32297 -10.29261 -6.76557 -1.11299 -1.03042 -0.94369 -0.89903 -0.80961 -0.78286 -0.77494 -0.75196 -0.67989 -0.66669 -0.61870 -0.59127 -0.58348 -0.56937 -0.56503 -0.55631 -0.55146 -0.53762 -0.50391 -0.48980 -0.47925 -0.46389 -0.46126 -0.45366 -0.43402 -0.41527 -0.37417 -0.37227 -0.35572 -0.32641 -0.20116 0.00929 0.01594 0.11541 0.13826 0.15573 0.17312 0.18371 0.18877 0.19038 0.19615 0.19998 0.20654 0.21728 0.22399 0.22936 0.23713 0.24389 0.24553 0.27952 0.28080 0.32726 0.33057 0.33473 0.34285 0.35861 0.35974 0.35989 0.38289 0.43681 0.45295 0.45607 0.47356 0.48080 0.48870 0.50280 0.51814 0.51827 0.53461 0.54630 0.55594 0.55859 0.56832 0.58265 0.60671 0.62004 0.63309 0.65728 0.65921 0.68980 0.69550 0.70287 0.71704 0.72382 0.72424 0.73836 0.74299 0.74996 0.75163 0.75580 0.75783 0.77065 0.78173 0.79062 0.79331 0.80589 0.81088 0.83014 0.83664 0.86197 0.86360 0.87754 0.90056 0.93592 0.96118 0.97225 0.97582 1.01117 1.04572 1.05194 1.08454 1.10902 1.12027 1.17467 1.17887 1.19259 1.22652 1.23960 1.25171 1.29425 1.30469 1.31668 1.32853 1.34100 1.34437 1.35759 1.40822 1.41454 1.43153 1.48896 1.49900 1.55557 1.55636 1.59300 1.61418 1.62518 1.64014 1.65086 1.69564 1.70097 1.74132 1.74228 1.76321 1.76532 1.77195 1.79572 1.81591 1.82945 1.84031 1.84160 1.84864 1.85583 1.88297 1.90369 1.90804 1.92034 1.93035 1.93453 1.93922 1.94674 1.97211 1.99807 2.00107 2.01832 2.02772 2.03855 2.05964 2.06017 2.07068 2.08622 2.13198 2.13976 2.14715 2.18468 2.22416 2.26335 2.29391 2.30587 2.32960 2.34095 2.35019 2.35628 2.36410 2.39284 2.39721 2.40825 2.45920 2.48220 2.50195 2.51232 2.52395 2.53511 2.54274 2.54494 2.64342 2.66149 2.67319 2.67712 2.72336 2.73351 2.74870 2.76098 2.77408 2.78720 2.82082 2.91932 2.92080 2.93827 2.95941 2.97719 3.02223 3.05604 3.08093 3.10074 3.13655 3.13927 3.21008 3.23409 3.33301 3.36296 3.41168 3.57884 3.79517 -14.50940 -14.45011 -10.36997 -10.36996 -10.34983 -10.34368 -10.34367 -10.32316 -10.32314 -10.28245 -6.76528 -1.11283 -1.01994 -0.94357 -0.89900 -0.80837 -0.77492 -0.76642 -0.75168 -0.67947 -0.65285 -0.61864 -0.59073 -0.58330 -0.56520 -0.56133 -0.55145 -0.54796 -0.52952 -0.50312 -0.48972 -0.47736 -0.46064 -0.45731 -0.44838 -0.43295 -0.41467 -0.37422 -0.36509 -0.32630 -0.31893 0.00870 0.01587 0.07897 0.11579 0.13907 0.15564 0.17329 0.18631 0.18927 0.19103 0.19660 0.20368 0.20801 0.21732 0.22646 0.23464 0.23781 0.24365 0.25060 0.28056 0.28264 0.32751 0.33108 0.33483 0.34416 0.35968 0.36043 0.36351 0.38759 0.43792 0.45586 0.45618 0.47472 0.48086 0.49029 0.50310 0.51839 0.52336 0.53550 0.54621 0.55887 0.55970 0.57039 0.59220 0.61140 0.63296 0.63906 0.65730 0.66516 0.68990 0.69554 0.70310 0.71734 0.72475 0.72636 0.73840 0.74529 0.75201 0.75468 0.75915 0.75920 0.77106 0.78644 0.79110 0.79372 0.81116 0.81396 0.83287 0.83799 0.86300 0.86456 0.87930 0.90085 0.93979 0.96953 0.97223 0.98400 1.01447 1.04605 1.05222 1.08886 1.11091 1.12358 1.17572 1.18051 1.19595 1.22781 1.24495 1.25269 1.30078 1.30633 1.31834 1.33098 1.34994 1.35266 1.35898 1.40844 1.41738 1.43165 1.48905 1.50212 1.55587 1.55672 1.59486 1.61482 1.62576 1.64793 1.65084 1.69602 1.70560 1.74145 1.74264 1.76404 1.76986 1.77473 1.79592 1.81678 1.82954 1.84109 1.84199 1.84895 1.85759 1.88441 1.90497 1.91221 1.92071 1.93492 1.93757 1.94039 1.94875 1.97285 2.00053 2.01729 2.02396 2.02776 2.03855 2.05966 2.06135 2.07146 2.10068 2.13730 2.14421 2.16928 2.18466 2.22448 2.26386 2.29616 2.31831 2.33136 2.34126 2.35036 2.36881 2.38214 2.39505 2.39738 2.40934 2.46417 2.48245 2.50213 2.51254 2.52907 2.53777 2.54284 2.54517 2.64394 2.66155 2.67754 2.68717 2.72814 2.73539 2.75359 2.76183 2.77434 2.78741 2.82099 2.92534 2.92750 2.93854 2.95950 2.97882 3.02444 3.07311 3.08129 3.10101 3.14229 3.14335 3.21010 3.23422 3.33927 3.36965 3.41174 3.57974 3.79522 2-A. 2.8664 -6.1489 0.0010 6.7842 -68.3566 -83.2806 -61.5581 -5.0207 0.0001 0.0035 2.7085 -12.2155 9.5070 -5.0207 0.0001 0.0035 21.2149 -75.6844 0.0027 -2.0991 -15.9761 0.0093 2.9351 -10.4262 0.0052 -0.0019 -1689.5627 -923.4588 -449.4880 -49.5422 -0.0048 -37.6697 0.0127 0.0071 0.0194 -372.1993 -308.5701 -218.1342 0.0059 -0.0053 -9.8735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.90999999999997 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.258,1.0585,-1.1549;1.5205,-.3031,-1.1986;1.6622,-1.0009,-.0029;1.5243,-.3057,1.1948;1.2619,1.056,1.155;1.8737,-2.0721,-.0044;1.6226,-.8058,2.1588;1.1474,1.6586,2.0569;.7515,3.2872,.0028;1.2229,3.76,1.0301;1.2315,3.7644,-1.0186;1.1388,1.723,.001;-2.1728,-1.0526,-.0004;-1.836,.289,-.0048;-1.98,.8302,-.9426;-1.9791,.8363,.9295;-1.9959,-1.7956,1.2205;-2.3126,-1.1854,2.0783;-2.6129,-2.7074,1.2036;-.9415,-2.0985,1.388;-1.996,-1.8038,-1.2163;-2.6152,-2.714,-1.1946;-2.3101,-1.1982,-2.0784;-.9421,-2.1104,-1.3806;-.4767,3.3135,-.0025;1.6154,-.8011,-2.164;1.1402,1.663,-2.0551; 0.000000 1.387368 0.000000 2.394115 1.391643 0.000000 2.730038 2.393327 1.391626 0.000000 2.309914 2.730091 2.394170 1.387427 0.000000 3.391667 2.163352 1.091852 2.163331 3.391719 0.000000 3.819558 3.396285 2.170797 1.090414 2.145725 2.519090 0.000000 3.269245 3.819095 3.403069 2.178106 1.090691 4.323737 2.511904 0.000000 2.562024 3.863291 4.383787 3.863620 2.562468 5.475548 4.707433 2.651098 0.000000 3.474732 4.643758 4.891477 4.080252 2.707143 5.958798 4.720207 2.340045 1.225229 0.000000 2.709476 4.081744 4.891374 4.642294 3.472842 5.958680 5.579908 3.728244 1.225247 2.048708 0.000000 1.338615 2.385333 2.773786 2.385315 1.338575 3.865628 3.359331 2.056923 1.611428 2.283738 2.283695 0.000000 4.190459 3.954466 3.835401 3.956659 4.192660 4.172915 4.373545 4.754660 5.233158 5.979518 5.985779 4.321044 0.000000 3.389298 3.611293 3.728454 3.617239 3.395609 4.397281 4.223891 3.876439 3.960377 4.740902 4.745045 3.302447 1.383253 0.000000 3.252980 3.688311 4.183573 4.259029 3.867916 4.914731 5.027302 4.411759 3.793676 4.768056 4.350748 3.378599 2.114223 1.092284 0.000000 3.856563 4.251402 4.183832 3.694457 3.256255 4.916820 4.144870 3.423750 3.784472 4.337217 4.762012 3.371992 2.114329 1.092279 1.872119 0.000000 4.937201 4.521522 3.938283 3.822618 4.330039 4.068182 3.866976 4.744625 5.904766 6.423572 6.807570 4.867723 1.440081 2.423311 3.402054 2.648022 0.000000 5.313899 5.119446 4.490496 4.034377 4.318907 4.759041 3.954213 4.478813 5.805219 6.168907 6.830176 4.968553 2.087669 2.596233 3.646801 2.349080 1.099393 0.000000 5.893078 5.351283 4.758659 4.783813 5.401819 4.689609 4.740018 5.824920 6.978298 7.521378 7.848662 5.928811 2.093226 3.322970 4.185842 3.610334 1.101044 1.780956 0.000000 4.612038 3.996902 3.149412 3.054795 3.854925 3.140789 2.973169 4.350518 5.813046 6.255843 6.699813 4.566851 2.130189 2.905213 3.884292 3.146466 1.109763 1.786126 1.788396 0.000000 4.334104 3.823327 3.936942 4.522151 4.941154 4.063836 5.047858 5.708091 5.912102 6.809068 6.438942 4.873114 1.440086 2.423393 2.648204 3.402179 2.436756 3.367085 2.655786 2.825088 0.000000 5.406877 4.787072 4.759319 5.352023 5.896182 4.688099 5.731029 6.621802 6.984448 7.848113 7.536372 5.933730 2.093272 3.322703 3.609439 4.185793 2.656932 3.624951 2.398239 3.138426 1.101067 0.000000 4.321635 4.030952 4.486213 5.119864 5.319349 4.750668 5.794270 6.100504 5.815832 6.835885 6.188165 4.975215 2.087644 2.595461 2.348109 3.646464 3.367235 4.156806 3.625092 3.834020 1.099378 1.780941 0.000000 3.864392 3.060079 3.148310 3.996593 4.616637 3.134325 4.561442 5.512525 5.823820 6.705316 6.274505 4.575454 2.130358 2.906700 3.149054 3.885275 2.823985 3.833796 3.134662 2.768600 1.109794 1.788283 1.786172 0.000000 3.069544 4.301049 4.815485 4.305360 3.075415 5.876092 5.103538 3.101089 1.228485 2.038204 2.038049 2.267029 4.683975 3.315900 3.051313 3.043385 5.468660 5.285794 6.501431 5.607061 5.474279 6.505710 5.293995 5.615578 0.000000 2.145687 1.090410 2.170809 3.396279 3.819607 2.519114 4.322740 4.907619 4.706942 5.582090 4.722605 3.359355 4.369778 4.214531 4.132820 5.017130 5.048267 5.794299 5.731817 4.564831 3.865965 4.743088 3.946453 2.978121 5.096918 0.000000 1.090701 2.178043 3.403024 3.819051 3.269237 4.323695 4.907580 4.111979 2.650287 3.731322 2.344903 2.056951 4.751072 3.866445 3.415748 4.395663 5.703213 6.092648 6.618596 5.507969 4.749519 5.831081 4.482381 4.362356 3.090605 2.511847 0.000000 C8H16BN2(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 0 134.90999999999997 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.6137,-.1753,-1.155;.8487,-1.332,-1.1967;.4623,-1.928,0;.8505,-1.3331,1.1966;1.6156,-.1765,1.1549;-.1361,-2.8413,0;.5712,-1.7577,2.1614;1.9557,.3355,2.0559;2.8115,1.7732,-.0006;3.4795,1.7827,1.0265;3.4879,1.7769,-1.0222;1.9939,.3845,-.0001;-2.3142,.718,-.0003;-1.135,1.441,-.0062;-.8596,1.9271,-.9448;-.854,1.9336,.9273;-2.7072,.0651,1.2216;-2.5062,.7239,2.0785;-3.7859,-.1547,1.2055;-2.1656,-.8887,1.3903;-2.7138,.0558,-1.2151;-3.793,-.1613,-1.1927;-2.5149,.707,-2.0783;-2.1754,-.9008,-1.3782;1.9522,2.6511,-.0067;.5678,-1.7556,-2.1614;1.9522,.3377,-2.0561; 1.5124950 0.7015228 0.6513035 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 1 0.7544 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 C C C C C H H H B H H N N C H H C H H H C H H H H H H 13 13 13 13 13 1 1 1 11 1 1 14 14 13 1 1 13 1 1 1 13 1 1 1 1 1 1 0.00097 -0.00025 0.00107 -0.00025 0.00097 -0.00009 0.00003 0.00006 0.01667 -0.00009 -0.00009 0.00056 0.06784 0.16756 -0.01207 -0.01207 -0.00336 0.00127 0.00065 0.00535 -0.00338 0.00065 0.00127 0.00535 0.00329 0.00003 0.00006 1.09536 -0.27622 1.20496 -0.27631 1.09522 -0.39148 0.12784 0.24665 23.90376 -0.41008 -0.41277 0.18015 21.92093 188.37493 -53.94759 -53.93944 -3.78019 5.68491 2.90736 23.92664 -3.80505 2.92091 5.67757 23.93022 14.70797 0.12792 0.24686 0.39085 -0.09856 0.42996 -0.09859 0.39080 -0.13969 0.04562 0.08801 8.52946 -0.14633 -0.14729 0.06428 7.82193 67.21686 -19.24984 -19.24693 -1.34887 2.02852 1.03742 8.53762 -1.35774 1.04225 2.02590 8.53890 5.24817 0.04565 0.08809 0.36537 -0.09214 0.40193 -0.09217 0.36533 -0.13059 0.04264 0.08227 7.97344 -0.13679 -0.13769 0.06009 7.31203 62.83511 -17.99498 -17.99226 -1.26093 1.89628 0.96979 7.98107 -1.26923 0.97431 1.89383 7.98226 4.90605 0.04267 0.08234 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 0.003603 0.001011 0.005680 0.001012 0.003603 0.000979 0.001077 0.002155 0.013195 0.001593 0.001594 0.008869 0.338812 0.691041 -0.005279 -0.005248 -0.011982 -0.006435 -0.003862 0.001064 -0.011971 -0.003861 -0.006433 0.001065 0.013035 0.001077 0.002155 -0.001673 -0.000795 -0.001476 -0.000795 -0.001673 0.000053 -0.000624 -0.001705 -0.004556 -0.000142 -0.000144 -0.000842 -0.059011 -0.223412 -0.032227 -0.032196 0.002893 -0.002772 0.004818 -0.001453 0.002905 0.004828 -0.002762 -0.001447 -0.001228 -0.000624 -0.001706 -0.001930 -0.000216 -0.004204 -0.000217 -0.001930 -0.001031 -0.000453 -0.000450 -0.008638 -0.001451 -0.001450 -0.008026 -0.279801 -0.467630 0.037506 0.037444 0.009089 0.009207 -0.000957 0.000389 0.009065 -0.000967 0.009196 0.000382 -0.011807 -0.000454 -0.000449 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 0.000820 -0.001717 0.003150 -0.001717 0.000821 -0.000901 -0.000633 0.000540 0.008224 0.002861 0.002862 0.009198 0.366125 0.548182 0.010735 0.010702 -0.005926 -0.000822 -0.002959 -0.004979 -0.005932 -0.002961 -0.000826 -0.004983 0.015130 -0.000633 0.000539 -0.001892 -0.000704 -0.000001 0.000705 0.001892 0.000000 0.000801 0.002158 -0.000009 0.001569 -0.001573 -0.000004 -0.000072 0.000222 0.027227 -0.027252 0.005116 0.002101 0.002164 0.006333 -0.005118 -0.002161 -0.002105 -0.006328 0.000003 -0.000801 -0.002159 -0.000079 0.000087 -0.000001 -0.000087 0.000079 -0.000000 -0.000222 0.000299 -0.000003 0.001403 -0.001405 -0.000003 -0.000039 0.000105 -0.045581 0.045617 -0.012239 -0.007668 -0.007449 -0.004131 0.012234 0.007445 0.007675 0.004132 0.000003 0.000222 -0.000299 0.3127 -0.2086 0.9267 -0.0637 0.9688 0.2395 0.9477 0.1339 -0.2897 -0.0026 -0.0017 0.0043 -0.342 -0.234 0.577 -0.122 -0.084 0.206 -0.114 -0.078 0.192 1 C 13 0.5338 0.8258 0.1821 0.1257 -0.2904 0.9486 0.8362 -0.4835 -0.2588 -0.0019 -3.0E-4 0.0022 -0.253 -0.045 0.298 -0.09 -0.016 0.106 -0.084 -0.015 0.099 2 C 13 0.0 3.0E-4 1.0 -0.3531 0.9356 -3.0E-4 0.9356 0.3531 -1.0E-4 -0.0042 -0.0027 0.0069 -0.564 -0.358 0.922 -0.201 -0.128 0.329 -0.188 -0.119 0.307 3 C 13 0.5337 0.8257 -0.1827 -0.1256 0.2911 0.9484 0.8363 -0.4833 0.2591 -0.0019 -3.0E-4 0.0022 -0.253 -0.045 0.298 -0.09 -0.016 0.106 -0.084 -0.015 0.099 4 C 13 -0.3127 0.2091 0.9266 -0.0638 0.9686 -0.2401 0.9477 0.1342 0.2895 -0.0026 -0.0017 0.0043 -0.342 -0.234 0.577 -0.122 -0.084 0.206 -0.114 -0.078 0.192 5 C 13 0.0 3.0E-4 1.0 0.521 0.8536 -3.0E-4 0.8536 -0.521 1.0E-4 -0.001 -5.0E-4 0.0015 -0.55 -0.265 0.816 -0.196 -0.095 0.291 -0.184 -0.088 0.272 6 H 1 0.4413 0.7757 -0.4512 -0.1595 0.5626 0.8112 0.8831 -0.286 0.372 -9.0E-4 -8.0E-4 0.0016 -0.456 -0.408 0.864 -0.163 -0.146 0.308 -0.152 -0.136 0.288 7 H 1 -0.1251 0.9919 -0.0201 -0.4865 -0.0437 0.8726 0.8647 0.119 0.488 -0.0018 -0.0017 0.0034 -0.949 -0.89 1.839 -0.339 -0.318 0.656 -0.317 -0.297 0.613 8 H 1 6.0E-4 -4.0E-4 1.0 -0.365 0.931 6.0E-4 0.931 0.365 -4.0E-4 -0.0086 -0.0078 0.0164 -1.479 -1.332 2.811 -0.528 -0.475 1.003 -0.493 -0.444 0.938 9 B 11 -0.2936 0.7419 -0.6028 -0.5912 0.3546 0.7244 0.7512 0.5691 0.3345 -0.0024 -0.002 0.0045 -1.288 -1.091 2.379 -0.46 -0.389 0.849 -0.43 -0.364 0.794 10 H 1 -0.2942 0.7427 0.6016 0.5909 -0.3533 0.7252 0.7512 0.5688 -0.3349 -0.0024 -0.002 0.0045 -1.289 -1.092 2.381 -0.46 -0.39 0.85 -0.43 -0.364 0.794 11 H 1 1.0E-4 3.0E-4 1.0 -0.5163 0.8564 -2.0E-4 0.8564 0.5163 -2.0E-4 -0.008 -0.0064 0.0144 -0.31 -0.246 0.556 -0.11 -0.088 0.198 -0.103 -0.082 0.185 12 N 14 6.0E-4 -8.0E-4 1.0 -0.5112 0.8595 0.001 0.8595 0.5112 -1.0E-4 -0.2798 -0.2768 0.5566 -10.791 -10.674 21.466 -3.851 -3.809 7.659 -3.6 -3.561 7.16 13 N 14 -0.424 0.9057 -1.0E-4 -2.0E-4 -0.0 1.0 0.9057 0.424 2.0E-4 -0.48 -0.4676 0.9476 -64.414 -62.751 127.165 -22.985 -22.391 45.376 -21.486 -20.932 42.418 14 C 13 -0.3667 0.8065 0.4637 0.887 0.4534 -0.0871 0.2805 -0.3793 0.8817 -0.0633 -0.0025 0.0658 -33.781 -1.316 35.097 -12.054 -0.47 12.523 -11.268 -0.439 11.707 15 H 1 -0.3665 0.8064 -0.4642 0.887 0.4534 0.0874 -0.281 0.3797 0.8814 -0.0633 -0.0025 0.0658 -33.783 -1.314 35.098 -12.055 -0.469 12.524 -11.269 -0.438 11.707 16 H 1 0.9546 0.2924 -0.0563 -0.1879 0.7382 0.6479 0.231 -0.6079 0.7597 -0.0141 -0.0063 0.0204 -1.892 -0.851 2.743 -0.675 -0.304 0.979 -0.631 -0.284 0.915 17 C 13 0.8446 -0.4312 -0.3174 0.5232 0.7907 0.318 0.1138 -0.4346 0.8934 -0.0068 -0.0064 0.0132 -3.631 -3.415 7.046 -1.296 -1.219 2.514 -1.211 -1.139 2.35 18 H 1 -0.0826 0.5474 0.8328 0.9668 0.2469 -0.0664 -0.2419 0.7996 -0.5496 -0.0061 -0.0048 0.0108 -3.237 -2.543 5.78 -1.155 -0.907 2.063 -1.08 -0.848 1.928 19 H 1 0.7609 0.3598 -0.5399 0.0414 0.8036 0.5937 0.6475 -0.4741 0.5966 -0.0058 -0.0048 0.0105 -3.086 -2.541 5.627 -1.101 -0.907 2.008 -1.029 -0.847 1.877 20 H 1 0.9546 0.2925 0.0564 -0.1878 0.7378 -0.6484 -0.2313 0.6084 0.7592 -0.0141 -0.0063 0.0204 -1.891 -0.85 2.741 -0.675 -0.303 0.978 -0.631 -0.284 0.914 21 C 13 0.0822 -0.547 0.8331 0.9668 0.2467 0.0666 -0.2419 0.8 0.5491 -0.0061 -0.0048 0.0108 -3.237 -2.543 5.78 -1.155 -0.907 2.063 -1.08 -0.848 1.928 22 H 1 0.8445 -0.431 0.3179 0.5233 0.7904 -0.3184 -0.114 0.4352 0.8931 -0.0068 -0.0064 0.0132 -3.63 -3.415 7.045 -1.295 -1.219 2.514 -1.211 -1.139 2.35 23 H 1 0.7609 0.3603 0.5397 0.0413 0.8031 -0.5944 0.6475 -0.4746 -0.5962 -0.0058 -0.0048 0.0105 -3.085 -2.54 5.626 -1.101 -0.906 2.007 -1.029 -0.847 1.876 24 H 1 2.0E-4 -5.0E-4 1.0 -0.5356 0.8445 6.0E-4 0.8445 0.5356 1.0E-4 -0.0118 -0.0108 0.0226 -6.3 -5.775 12.074 -2.248 -2.061 4.308 -2.101 -1.926 4.028 25 H 1 0.4413 0.776 0.4507 0.1596 -0.5621 0.8116 0.8831 -0.2862 -0.3719 -9.0E-4 -8.0E-4 0.0016 -0.456 -0.408 0.864 -0.163 -0.146 0.308 -0.152 -0.136 0.288 26 H 1 1.12773896e+00 -2.41917462e+00 3.84350587e-04 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 6 6 6 6 6 1 1 1 5 1 1 7 7 6 1 1 6 1 1 1 6 1 1 1 1 1 1 0.019539826 -0.030793653 -0.034984884 -0.009470987 0.015444136 -0.020891418 0.015334339 -0.024672378 0.000002985 -0.009459589 0.015458647 0.020880049 0.019532488 -0.030769678 0.034997367 -0.001896850 0.003042625 -0.000004303 -0.000840863 0.001748884 -0.003358045 0.000313725 0.000452957 0.002671800 0.510084600 0.172579211 -0.000394181 -0.012531130 -0.009843739 -0.012377035 -0.012528520 -0.009784055 0.012337704 -0.038911211 0.053375381 0.000035005 -0.018862424 0.037473354 0.000013449 0.007164253 -0.023734644 -0.000030507 0.000556379 -0.001521715 0.004033973 0.000550200 -0.001504424 -0.004002434 0.007765888 -0.008841904 0.014042779 -0.000377388 -0.000070594 -0.001137330 -0.000321514 0.001228876 -0.000362526 -0.003906274 0.000773613 -0.002953580 0.007748625 -0.008833380 -0.014054013 -0.000317725 0.001210683 0.000362839 -0.000376988 -0.000069191 0.001136367 -0.003889240 0.000777141 0.002951005 -0.474369233 -0.155337467 0.000402798 -0.000840580 0.001752341 0.003363091 0.000310192 0.000458973 -0.002680953 0.510084600 0.082774269 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7543 0.7546 0.7546 0.7546 0.7545 0.7545 0.7542 0.7540 0.7540 0.7540 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7538 0.7538 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7538 0.7537 0.7536 0.7536 0.7538 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 open 1 1 1 -448.297861594949 -448.297862773757 -0.000001178808 -448.297862874519 -0.000000100762 -448.297862878636 -0.000000004117 -448.297862879968 -0.000000001332 -448.297862880061 -0.000000000093 -448.297862880071 -0.000000000010 -448.297862880073 -0.000000000002 -448.297862880 8 0.7537 4.430429502341e+02 -2.247947783947e+03 7.502947269078e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572737568 LenY= 1572677102 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. 0.7537 (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 C C C C C H H H B H H N N C H H C H H H C H H H H H H 13 13 13 13 13 1 1 1 11 1 1 14 14 13 1 1 13 1 1 1 13 1 1 1 1 1 1 0.00188 0.00304 0.00365 0.00298 0.00185 -0.00005 0.00001 0.00005 0.00026 0.00002 0.00002 0.00849 0.07906 0.19277 -0.00687 -0.00688 -0.00224 0.00151 0.00059 0.00538 -0.00221 0.00059 0.00150 0.00538 0.00005 0.00001 0.00005 2.11884 3.42187 4.09794 3.35379 2.08420 -0.22358 0.04054 0.21346 0.37393 0.08722 0.09071 2.74462 25.54345 216.70544 -30.72309 -30.76719 -2.51417 6.76236 2.61799 24.05622 -2.48438 2.65224 6.70730 24.06940 0.23597 0.03356 0.22273 0.75606 1.22101 1.46225 1.19671 0.74369 -0.07978 0.01447 0.07617 0.13343 0.03112 0.03237 0.97935 9.11454 77.32589 -10.96276 -10.97850 -0.89712 2.41298 0.93416 8.58386 -0.88649 0.94638 2.39333 8.58856 0.08420 0.01197 0.07948 0.70677 1.14141 1.36692 1.11870 0.69521 -0.07458 0.01352 0.07120 0.12473 0.02909 0.03026 0.91551 8.52038 72.28515 -10.24812 -10.26283 -0.83864 2.25568 0.87327 8.02429 -0.82870 0.88469 2.23731 8.02869 0.07871 0.01119 0.07430 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 0.004386 0.000123 0.002715 0.000082 0.004356 -0.001561 -0.000983 0.002175 0.004379 0.002334 0.002338 0.024906 0.200726 0.157480 -0.024255 -0.023915 -0.001184 -0.003084 0.002956 -0.003996 -0.001077 0.003036 -0.003022 -0.003962 0.004718 -0.000999 0.002204 -0.002535 0.002866 0.004289 0.002809 -0.002531 0.004042 0.000989 -0.002340 -0.001840 -0.001167 -0.001166 -0.008659 0.126165 0.260822 -0.006847 -0.006287 -0.008720 -0.006605 -0.001905 0.003514 -0.008580 -0.001853 -0.006557 0.003645 -0.000957 0.001006 -0.002355 -0.001851 -0.002989 -0.007004 -0.002891 -0.001825 -0.002482 -0.000006 0.000165 -0.002539 -0.001167 -0.001171 -0.016248 -0.326891 -0.418302 0.031101 0.030202 0.009903 0.009689 -0.001051 0.000482 0.009657 -0.001182 0.009579 0.000318 -0.003761 -0.000007 0.000151 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 -0.003321 -0.005559 -0.008726 -0.005431 -0.003315 -0.001119 -0.001820 -0.001162 0.001311 0.000635 0.000629 -0.016522 -0.483608 -0.635401 -0.013712 -0.013280 0.008598 0.001130 0.005061 0.004044 0.008724 0.005130 0.001199 0.004107 0.004158 -0.001832 -0.001173 -0.003963 -0.002293 0.000005 0.002288 0.003970 -0.000000 0.001406 0.003481 0.000010 0.000933 -0.000919 0.000031 0.000413 0.000469 -0.028182 0.028598 -0.010555 -0.006681 -0.006967 -0.002583 0.010540 0.006913 0.006733 0.002576 -0.000002 -0.001410 -0.003506 0.002410 0.002962 -0.000017 -0.002961 -0.002413 -0.000008 -0.002679 -0.000904 0.000000 0.000206 -0.000202 -0.000010 -0.000422 -0.000447 -0.039969 0.040311 -0.009284 -0.003074 -0.004400 -0.008115 0.009407 0.004372 0.003199 0.008055 -0.000002 0.002699 0.000910 -0.0254 0.737 -0.6755 0.5597 0.5703 0.6012 0.8283 -0.3628 -0.427 -0.0046 -0.0033 0.0079 -0.621 -0.437 1.058 -0.222 -0.156 0.377 -0.207 -0.146 0.353 1 C 13 0.5387 0.6462 -0.5405 0.6058 0.1488 0.7816 -0.5856 0.7485 0.3113 -0.0042 -0.0042 0.0084 -0.57 -0.564 1.134 -0.203 -0.201 0.404 -0.19 -0.188 0.378 2 C 13 0.0028 0.0037 1.0 0.7382 0.6746 -0.0046 -0.6746 0.7382 -8.0E-4 -0.007 -0.0053 0.0123 -0.94 -0.706 1.646 -0.335 -0.252 0.587 -0.313 -0.235 0.549 3 C 13 0.5387 0.6481 0.5384 -0.6083 -0.143 0.7807 -0.5829 0.7481 -0.3172 -0.0042 -0.0041 0.0083 -0.559 -0.554 1.113 -0.199 -0.198 0.397 -0.186 -0.185 0.371 4 C 13 -0.0253 0.7386 0.6737 -0.5615 -0.568 0.6017 0.8271 -0.3631 0.4291 -0.0046 -0.0033 0.0079 -0.62 -0.436 1.056 -0.221 -0.156 0.377 -0.207 -0.146 0.352 5 C 13 0.0021 0.0016 1.0 0.982 0.1889 -0.0024 -0.1889 0.982 -0.0012 -0.0025 -0.0018 0.0043 -1.324 -0.947 2.272 -0.473 -0.338 0.811 -0.442 -0.316 0.758 6 H 1 0.2575 0.6971 0.6691 0.878 0.1204 -0.4633 -0.4035 0.7068 -0.581 -0.0023 -0.002 0.0042 -1.203 -1.054 2.257 -0.429 -0.376 0.805 -0.401 -0.351 0.753 7 H 1 0.0768 0.9728 0.2188 -0.6166 -0.1261 0.7771 0.7835 -0.1945 0.5901 -0.0026 -0.0025 0.0051 -1.406 -1.308 2.713 -0.502 -0.467 0.968 -0.469 -0.436 0.905 8 H 1 -0.002 0.003 1.0 -0.1982 0.9802 -0.0034 0.9802 0.1982 0.0013 -0.0025 -0.0021 0.0046 -0.435 -0.36 0.795 -0.155 -0.129 0.284 -0.145 -0.12 0.265 9 B 11 -0.1782 -0.3171 0.9315 -0.2351 0.9329 0.2727 0.9555 0.1704 0.2408 -0.0014 -0.0013 0.0027 -0.755 -0.676 1.431 -0.27 -0.241 0.511 -0.252 -0.225 0.477 10 H 1 0.1754 0.3163 0.9323 -0.2326 0.9335 -0.273 0.9566 0.169 -0.2374 -0.0014 -0.0013 0.0027 -0.754 -0.674 1.428 -0.269 -0.241 0.51 -0.251 -0.225 0.476 11 H 1 -0.0018 -0.0027 1.0 0.3791 0.9254 0.0032 0.9254 -0.3791 7.0E-4 -0.0162 -0.0154 0.0317 -0.627 -0.595 1.222 -0.224 -0.212 0.436 -0.209 -0.198 0.407 12 N 14 0.0033 0.0045 1.0 0.6794 0.7338 -0.0056 0.7338 -0.6794 6.0E-4 -0.3269 -0.3216 0.6485 -12.607 -12.403 25.011 -4.499 -4.426 8.924 -4.205 -4.137 8.343 13 N 14 0.7352 0.6778 -0.0042 0.0027 0.0032 1.0 -0.6778 0.7352 -5.0E-4 -0.4283 -0.4183 0.8466 -57.48 -56.132 113.612 -20.51 -20.029 40.54 -19.173 -18.724 37.897 14 C 13 0.667 0.5721 0.4773 0.7147 -0.6722 -0.193 -0.2104 -0.4699 0.8573 -0.0562 -0.0037 0.0599 -29.977 -1.998 31.975 -10.696 -0.713 11.41 -9.999 -0.667 10.666 15 H 1 0.6641 0.5688 -0.4853 0.7159 -0.6708 0.1935 0.2155 0.4759 0.8527 -0.0562 -0.0037 0.0599 -29.977 -1.996 31.974 -10.697 -0.712 11.409 -9.999 -0.666 10.665 16 H 1 -0.4554 0.8797 0.1371 0.7322 0.2825 0.6197 -0.5064 -0.3826 0.7728 -0.0146 -0.0068 0.0214 -1.961 -0.912 2.874 -0.7 -0.326 1.026 -0.654 -0.304 0.959 17 C 13 0.06 0.9775 0.202 0.9204 -0.1325 0.3679 -0.3864 -0.1639 0.9076 -0.0072 -0.0059 0.0131 -3.826 -3.157 6.983 -1.365 -1.127 2.492 -1.276 -1.053 2.329 18 H 1 0.4587 0.2995 0.8366 -0.5371 0.8435 -0.0075 0.7079 0.4459 -0.5478 -0.0064 -0.0051 0.0115 -3.439 -2.715 6.154 -1.227 -0.969 2.196 -1.147 -0.906 2.053 19 H 1 -0.4394 0.6641 0.6048 0.85 0.0896 0.5192 0.2906 0.7422 -0.6038 -0.0066 -0.0051 0.0117 -3.496 -2.746 6.242 -1.248 -0.98 2.227 -1.166 -0.916 2.082 20 H 1 -0.4547 0.8791 -0.1432 0.7302 0.2758 -0.6251 0.51 0.3888 0.7673 -0.0146 -0.0068 0.0214 -1.962 -0.913 2.876 -0.7 -0.326 1.026 -0.655 -0.305 0.959 21 C 13 -0.4551 -0.2925 0.841 -0.536 0.8442 0.0036 0.7111 0.4491 0.541 -0.0064 -0.0051 0.0115 -3.438 -2.716 6.155 -1.227 -0.969 2.196 -1.147 -0.906 2.053 22 H 1 0.0583 0.976 -0.2098 0.9187 -0.1347 -0.3713 0.3906 0.1711 0.9045 -0.0072 -0.0059 0.0131 -3.827 -3.158 6.985 -1.366 -1.127 2.493 -1.277 -1.053 2.33 23 H 1 -0.4425 0.6592 -0.608 0.8471 0.0849 -0.5246 0.2942 0.7471 0.596 -0.0065 -0.0051 0.0117 -3.49 -2.746 6.236 -1.245 -0.98 2.225 -1.164 -0.916 2.08 24 H 1 -9.0E-4 0.0022 1.0 -0.467 0.8842 -0.0024 0.8842 0.467 -2.0E-4 -0.0038 -0.0032 0.0069 -2.007 -1.683 3.689 -0.716 -0.6 1.316 -0.669 -0.561 1.231 25 H 1 0.2669 0.6972 -0.6653 0.8758 0.1126 0.4694 -0.4022 0.7079 0.5806 -0.0023 -0.002 0.0043 -1.211 -1.062 2.273 -0.432 -0.379 0.811 -0.404 -0.354 0.758 26 H 1 PT20129.900S 2024-07-16T20:05:27.000 -14.51582 -14.46632 -10.36993 -10.36993 -10.35205 -10.34142 -10.34139 -10.33277 -10.33272 -10.29920 -6.77953 -1.09376 -1.04101 -0.93679 -0.89231 -0.81680 -0.79838 -0.76249 -0.75618 -0.67532 -0.67216 -0.61165 -0.58661 -0.58152 -0.57608 -0.56951 -0.56093 -0.54899 -0.53611 -0.49059 -0.49018 -0.48053 -0.47574 -0.46821 -0.45838 -0.42061 -0.41882 -0.38553 -0.37337 -0.34360 -0.32731 -0.21631 0.00027 0.02369 0.10829 0.13893 0.14966 0.16525 0.17739 0.18609 0.18757 0.18990 0.19724 0.21426 0.21525 0.21960 0.22134 0.23840 0.23884 0.25458 0.27013 0.28266 0.31733 0.32181 0.32255 0.33070 0.34504 0.35071 0.36754 0.39948 0.41306 0.42984 0.45373 0.45940 0.47756 0.49197 0.49451 0.49878 0.50357 0.51615 0.53125 0.54994 0.55659 0.55957 0.57847 0.59156 0.60099 0.63358 0.64325 0.66321 0.67711 0.68381 0.69469 0.70030 0.71077 0.71737 0.72981 0.73077 0.74442 0.74682 0.75646 0.76254 0.77460 0.77966 0.78939 0.79841 0.80161 0.81163 0.81251 0.82187 0.82952 0.83035 0.85617 0.86002 0.87228 0.89066 0.91092 0.94102 0.96408 1.00987 1.04260 1.04772 1.09380 1.12533 1.16130 1.16911 1.18708 1.18954 1.21043 1.24914 1.25163 1.29884 1.31215 1.32501 1.33677 1.34790 1.38124 1.40630 1.41341 1.43213 1.50973 1.54829 1.55350 1.55558 1.58554 1.60628 1.60938 1.62518 1.63278 1.64123 1.67451 1.70505 1.74357 1.75094 1.76094 1.77073 1.77156 1.81319 1.81412 1.82615 1.85091 1.85391 1.86023 1.86241 1.88582 1.88659 1.90290 1.90819 1.91018 1.92533 1.94648 1.96102 1.98884 2.00818 2.02231 2.03166 2.03301 2.03534 2.03783 2.06559 2.07549 2.10312 2.12821 2.14316 2.18119 2.19292 2.21195 2.23608 2.25373 2.26544 2.30392 2.31182 2.35039 2.35576 2.35658 2.36797 2.38507 2.40144 2.46010 2.46831 2.49605 2.50687 2.50909 2.52114 2.60556 2.65463 2.65737 2.69085 2.69469 2.70070 2.70714 2.72665 2.72994 2.75903 2.77407 2.77799 2.79951 2.88506 2.88827 2.94300 2.95830 2.96259 2.98757 3.01432 3.03761 3.07370 3.13885 3.15079 3.19604 3.19657 3.28754 3.34792 3.38830 3.73920 -14.51559 -14.46149 -10.36993 -10.36992 -10.35195 -10.34137 -10.34135 -10.33293 -10.33288 -10.28988 -6.77953 -1.09341 -1.02915 -0.93652 -0.89225 -0.81544 -0.78463 -0.76237 -0.75600 -0.67341 -0.65965 -0.61150 -0.58651 -0.58128 -0.57151 -0.55988 -0.55215 -0.54895 -0.53315 -0.49053 -0.48875 -0.48041 -0.47177 -0.46695 -0.45052 -0.41969 -0.41866 -0.37352 -0.34359 -0.33959 -0.32701 0.00035 0.02352 0.05761 0.10995 0.13941 0.14960 0.16694 0.17793 0.18703 0.18922 0.19051 0.19806 0.21542 0.21699 0.22350 0.22612 0.23957 0.24180 0.25518 0.27056 0.28373 0.31792 0.32302 0.32400 0.33116 0.34782 0.35150 0.37115 0.40136 0.41739 0.42974 0.45386 0.46522 0.48098 0.49469 0.49535 0.49960 0.50539 0.51608 0.53200 0.55027 0.55671 0.56127 0.58176 0.60359 0.61076 0.63358 0.64310 0.66605 0.67990 0.68421 0.69481 0.70129 0.71122 0.71994 0.72998 0.73424 0.74527 0.75130 0.75835 0.76410 0.77582 0.78101 0.79209 0.80060 0.80444 0.81332 0.81576 0.82330 0.83110 0.83134 0.85982 0.86036 0.87265 0.89100 0.91235 0.94639 0.97386 1.01749 1.04346 1.04921 1.09682 1.12833 1.16700 1.17091 1.18930 1.19332 1.21212 1.24946 1.25609 1.29973 1.31256 1.33210 1.34337 1.34799 1.38537 1.40688 1.41390 1.43265 1.51037 1.55255 1.55366 1.55601 1.58698 1.60737 1.61004 1.62522 1.63788 1.64674 1.67505 1.70681 1.74410 1.75106 1.76455 1.77402 1.77620 1.81349 1.81424 1.82692 1.85401 1.85446 1.86053 1.86730 1.88803 1.89586 1.90445 1.90959 1.91370 1.92649 1.94713 1.96110 1.99006 2.00845 2.02750 2.03165 2.03584 2.03812 2.04159 2.06661 2.08198 2.10787 2.12926 2.14334 2.18128 2.21495 2.22273 2.23645 2.26232 2.26960 2.30397 2.31223 2.35044 2.36168 2.36890 2.37197 2.39413 2.40181 2.46054 2.47157 2.49626 2.50747 2.50964 2.52905 2.60571 2.65477 2.65742 2.69131 2.70395 2.70529 2.70862 2.72700 2.73228 2.76873 2.77454 2.77801 2.80038 2.88540 2.89748 2.94658 2.95993 2.96294 2.98947 3.02970 3.03849 3.07386 3.14517 3.15801 3.19635 3.19662 3.29582 3.35578 3.38843 3.73930 2-A. -1.89834347e+00 -2.34029951e+00 1.50384499e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8251 -5.9484 0.0038 7.6594 -83.8582 -76.8650 -61.1485 -9.3955 0.0047 0.0077 -9.9010 -2.9078 12.8088 -9.3955 0.0047 0.0077 -100.9726 -44.7112 -0.0244 -32.7923 -43.5053 0.0513 -7.7035 -7.9216 0.0395 -0.0340 -1977.1078 -723.9278 -449.1607 -136.6470 0.0761 -77.2236 0.0719 0.0730 -0.0338 -511.1322 -369.9335 -189.4411 0.0497 -0.0261 -26.1483 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -448.2978629 0.753717 0. 0.750009 9.434E-9 1.053E-5 2.1673385,-11.6903292,9.5229907,-2.7467012,0.0004629,-0.0187613 C01 [X(C8H16B1N2)] 0.2808158 -3.000308 -0.0025808 0.000014270 0.000004529 -0.000035836 -0.000001161 -0.000004441 0.000000555 0.000000263 -0.000005372 -0.000000266 -0.000000328 -0.000003243 -0.000004377 0.000002953 -0.000001269 0.000028344 -0.000002225 -0.000000129 0.000000098 -0.000000285 0.000003670 0.000001496 0.000003055 -0.000016860 -0.000020036 -0.000002498 -0.000018094 -0.000000906 -0.000002070 0.000000253 0.000001182 -0.000002386 -0.000002689 -0.000002485 -0.000009830 0.000039102 0.000004357 0.000009307 0.000001868 -0.000007686 -0.000005813 0.000024148 0.000005550 0.000003218 -0.000014716 -0.000000301 0.000004203 -0.000016104 0.000000533 -0.000008809 0.000019340 0.000009234 -0.000000637 -0.000001339 -0.000002961 -0.000000211 -0.000002846 0.000003131 0.000004511 -0.000016053 0.000001142 -0.000012765 -0.000007914 -0.000006694 0.000000697 -0.000002727 -0.000002448 -0.000001784 -0.000001298 0.000002046 0.000003228 0.000013957 0.000006104 -0.000005209 0.000019793 0.000001458 0.000002877 0.000004307 -0.000001641 0.000007428 -0.000015875 0.000020408 134.90999999999997 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.258,1.0585,-1.1549;1.5205,-.3031,-1.1986;1.6622,-1.0009,-.0029;1.5243,-.3057,1.1948;1.2619,1.056,1.155;1.8737,-2.0721,-.0044;1.6226,-.8058,2.1588;1.1474,1.6586,2.0569;.7515,3.2872,.0028;1.2229,3.76,1.0301;1.2315,3.7644,-1.0186;1.1388,1.723,.001;-2.1728,-1.0526,-.0004;-1.836,.289,-.0048;-1.98,.8302,-.9426;-1.9791,.8363,.9295;-1.9959,-1.7956,1.2205;-2.3126,-1.1854,2.0783;-2.6129,-2.7074,1.2036;-.9415,-2.0985,1.388;-1.996,-1.8038,-1.2163;-2.6152,-2.714,-1.1946;-2.3101,-1.1982,-2.0784;-.9421,-2.1104,-1.3806;-.4767,3.3135,-.0025;1.6154,-.8011,-2.164;1.1402,1.663,-2.0551; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 75 C1[X(C8H16BN2)] 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 0 134.90999999999997 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.258,1.0585,-1.1549;1.5205,-.3031,-1.1986;1.6622,-1.0009,-.0029;1.5243,-.3057,1.1948;1.2619,1.056,1.155;1.8737,-2.0721,-.0044;1.6226,-.8058,2.1588;1.1474,1.6586,2.0569;.7515,3.2872,.0028;1.2229,3.76,1.0301;1.2315,3.7644,-1.0186;1.1388,1.723,.001;-2.1728,-1.0526,-.0004;-1.836,.289,-.0048;-1.98,.8302,-.9426;-1.9791,.8363,.9295;-1.9959,-1.7956,1.2205;-2.3126,-1.1854,2.0783;-2.6129,-2.7074,1.2036;-.9415,-2.0985,1.388;-1.996,-1.8038,-1.2163;-2.6152,-2.714,-1.1946;-2.3101,-1.1982,-2.0784;-.9421,-2.1104,-1.3806;-.4767,3.3135,-.0025;1.6154,-.8011,-2.164;1.1402,1.663,-2.0551; 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 12 12 12 12 12 1 1 1 11 1 1 14 14 12 1 1 12 1 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 3 1 1 2 2 0 1 1 0 1 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "41_TMA_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 3 3 4 4 5 5 5 8 9 9 9 9 13 13 13 14 14 14 17 17 17 21 21 21 24 2 12 24 27 3 26 4 6 5 7 8 12 20 20 10 11 12 25 14 17 21 15 16 25 18 19 20 22 23 24 27 1.3874 1.3386 3.8644 1.0907 1.3916 1.0904 1.3916 1.0919 1.3874 1.0904 1.0907 1.3386 3.8549 4.3505 1.2252 1.2252 1.6114 1.2285 1.3833 1.4401 1.4401 1.0923 1.0923 3.3159 1.0994 1.101 1.1098 1.1011 1.0994 1.1098 4.3624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 12 12 1 1 3 2 2 4 3 3 5 4 4 4 8 12 10 10 10 11 11 12 1 1 5 14 14 17 13 13 13 15 15 16 13 13 13 18 18 19 5 8 13 13 13 22 22 23 1 21 9 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 9 9 9 9 9 9 12 12 12 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 21 21 21 21 21 21 24 24 25 12 24 27 24 27 3 26 26 4 6 6 5 7 7 8 12 20 12 20 11 12 25 12 25 25 5 9 9 17 21 21 15 16 25 16 25 25 18 19 20 19 20 20 17 17 22 23 24 23 24 24 21 27 14 122.0883 45.66 122.5756 114.008 115.3351 118.9705 119.5067 121.5222 118.6102 120.695 120.6945 118.9721 121.5222 119.5051 122.5773 122.0853 45.8287 115.3364 114.0382 113.4496 106.4406 112.3333 106.4367 112.319 105.1322 119.2678 120.2809 120.3186 118.242 118.2482 115.5685 116.8213 116.8311 169.8908 117.9576 66.5922 66.1751 109.863 110.2088 112.6772 108.0678 107.9005 107.9831 108.0932 104.1031 110.2108 109.8615 112.6888 108.0659 107.9693 107.9033 107.7805 103.7178 112.9764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 12 12 24 24 27 27 2 2 24 24 27 27 2 12 1 1 26 26 2 2 6 6 3 3 3 7 7 7 4 4 8 8 20 20 4 12 10 10 11 11 25 25 10 11 12 17 17 17 21 21 21 14 14 14 21 21 21 14 14 14 17 17 17 13 15 16 13 13 18 18 19 19 13 13 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 2 2 2 2 2 2 12 12 12 12 12 12 24 24 3 3 3 3 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 20 20 12 12 12 12 12 12 25 25 25 14 14 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 20 20 20 20 20 20 24 24 24 24 24 24 3 26 3 26 3 26 5 9 5 9 5 9 21 21 4 6 4 6 5 7 5 7 8 12 20 8 12 20 1 9 1 9 1 9 17 17 1 5 1 5 1 5 14 14 14 15 16 25 15 16 25 18 19 20 18 19 20 22 23 24 22 23 24 9 9 9 5 8 5 8 5 8 1 27 1 27 1 27 0.1137 -179.6169 -93.2527 87.0166 179.739 0.0083 -0.719 -176.5465 50.6871 -125.1404 179.6304 3.8029 169.2006 56.9999 0.4989 -179.7191 -179.7761 0.0059 -0.5082 179.789 179.7098 0.007 -179.7188 -0.0942 93.4169 -0.0099 179.6147 -86.8743 0.7091 176.5349 -179.6409 -3.815 -50.9098 124.9161 -168.6175 -56.4333 -153.1012 31.1154 -31.7932 152.4235 87.5437 -88.2397 -115.1537 115.5229 0.1905 -179.9594 -32.3455 72.6064 32.3967 -179.9894 -75.0374 40.8726 159.8441 -79.468 -170.6358 -51.6644 69.0236 -159.6869 -40.7173 79.6336 51.8236 170.7931 -68.856 1.0264 -110.8826 110.5611 53.3973 66.9631 -68.0649 -54.4991 175.3516 -171.0826 -53.3106 -66.7725 -175.2653 171.2728 68.1591 54.6972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00000 0.00004 0.00042 0.00050 0.00119 0.00145 0.00196 0.00205 0.00478 0.00611 0.01137 0.01371 0.01444 0.01517 0.01744 0.02011 0.02015 0.02133 0.02226 0.02580 0.02634 0.02749 0.03372 0.03746 0.04027 0.04281 0.04690 0.05110 0.05777 0.06444 0.07006 0.07497 0.07810 0.08178 0.08377 0.08453 0.08826 0.09114 0.09936 0.10054 0.10965 0.11755 0.12089 0.12851 0.15103 0.15325 0.15733 0.15918 0.16934 0.19470 0.20862 0.21710 0.22153 0.28760 0.29441 0.31349 0.32912 0.33393 0.33769 0.33936 0.34476 0.34595 0.36381 0.36398 0.36512 0.36704 0.36893 0.36976 0.37130 0.41604 0.42445 0.44629 0.50662 0.52263 0.56344 Angle between quadratic step and forces= 85.92 degrees. 1 2 3 0.00367157 0.00002410 0.00000000 0.00002038 0.00000537 0.00000537 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.62175 2.52962 7.30264 2.06113 2.62983 2.06058 2.62979 2.06330 2.62186 2.06058 2.06111 2.52954 7.28475 8.22129 2.31535 2.31538 3.04516 2.32150 2.61397 2.72136 2.72137 2.06412 2.06411 6.26614 2.07755 2.08067 2.09715 2.08071 2.07752 2.09721 8.24366 2.13084 0.79692 2.13935 1.98982 2.01298 2.07643 2.08579 2.12096 2.07014 2.10652 2.10652 2.07645 2.12096 2.08576 2.13938 2.13079 0.79986 2.01300 1.99034 1.98007 1.85774 1.96059 1.85767 1.96034 1.83490 2.08162 2.09930 2.09996 2.06371 2.06382 2.01705 2.03892 2.03909 2.96515 2.05875 1.16225 1.15497 1.91747 1.92351 1.96659 1.88614 1.88322 1.88466 1.88658 1.81694 1.92354 1.91745 1.96679 1.88611 1.88442 1.88327 1.88113 1.81022 1.97181 0.00199 -3.13491 -1.62757 1.51873 3.13704 0.00015 -0.01255 -3.08132 0.88466 -2.18411 3.13514 0.06637 2.95311 0.99484 0.00871 -3.13669 -3.13768 0.00010 -0.00887 3.13791 3.13653 0.00012 -3.13668 -0.00164 1.63043 -0.00017 3.13487 -1.51624 0.01238 3.08112 -3.13533 -0.06659 -0.88854 2.18020 -2.94293 -0.98495 -2.67212 0.54307 -0.55490 2.66029 1.52793 -1.54007 -2.00981 2.01626 0.00332 -3.14088 -0.56454 1.26722 0.56543 -3.14141 -1.30965 0.71336 2.78980 -1.38698 -2.97816 -0.90171 1.20469 -2.78706 -0.71065 1.38987 0.90449 2.98090 -1.20176 0.01791 -1.93527 1.92966 0.93196 1.16873 -1.18796 -0.95119 3.06046 -2.98595 -0.93045 -1.16540 -3.05896 2.98927 1.18960 0.95465 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 0.00015 -0.00007 -0.00018 -0.00009 -0.00011 0.00000 0.00011 -0.00000 -0.00015 -0.00000 -0.00005 0.00016 0.00327 0.00207 0.00005 -0.00004 -0.00005 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00159 -0.00002 0.00002 0.00004 -0.00002 0.00001 -0.00000 0.00079 -0.00001 0.00055 -0.00002 -0.00110 0.00003 0.00004 -0.00008 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00005 0.00007 -0.00053 -0.00002 0.00108 0.00001 -0.00015 -0.00034 0.00008 0.00016 0.00027 -0.00008 0.00080 -0.00072 0.00006 -0.00011 0.00008 -0.00007 -0.00004 0.00032 0.00022 0.00323 -0.00344 -0.00003 0.00004 0.00008 -0.00002 0.00005 -0.00013 -0.00192 -0.00221 0.00002 0.00001 -0.00013 0.00000 0.00011 -0.00001 0.00183 0.00225 -0.00039 -0.00017 -0.00001 0.00117 0.00133 -0.00016 -0.00000 0.00025 0.00009 0.00041 0.00026 0.00024 0.00009 -0.00134 -0.00234 -0.00003 -0.00000 -0.00020 -0.00017 0.00015 0.00005 0.00012 0.00002 -0.00011 -0.00007 0.00119 -0.00002 0.00002 0.00128 -0.00013 0.00009 -0.00009 0.00013 0.00001 0.00023 -0.00100 -0.00188 0.01282 0.01264 0.01280 0.01262 0.01315 0.01297 -0.01144 -0.01130 -0.01162 -0.00015 0.00011 -0.02027 -0.00024 0.00002 -0.02036 -0.00131 -0.00132 -0.00140 -0.00128 -0.00129 -0.00138 -0.00174 -0.00172 -0.00181 -0.00182 -0.00180 -0.00190 0.03395 0.01486 0.01428 0.00044 0.00020 0.00039 0.00014 0.00045 0.00021 0.00063 0.00046 0.00060 0.00043 0.00055 0.00038 0.00015 -0.00007 -0.00018 -0.00009 -0.00011 0.00000 0.00011 -0.00000 -0.00015 -0.00000 -0.00005 0.00016 0.00327 0.00207 0.00005 -0.00004 -0.00005 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00159 -0.00002 0.00002 0.00004 -0.00002 0.00001 -0.00000 0.00079 -0.00001 0.00056 -0.00002 -0.00110 0.00003 0.00004 -0.00008 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00005 0.00007 -0.00053 -0.00002 0.00108 0.00001 -0.00014 -0.00034 0.00008 0.00017 0.00024 -0.00007 0.00080 -0.00071 0.00006 -0.00011 0.00008 -0.00007 -0.00003 0.00028 0.00022 0.00323 -0.00344 -0.00002 0.00004 0.00008 -0.00002 0.00005 -0.00013 -0.00193 -0.00221 0.00002 0.00001 -0.00013 0.00000 0.00012 -0.00001 0.00183 0.00224 -0.00043 -0.00017 -0.00001 0.00117 0.00133 -0.00016 -0.00000 0.00025 0.00010 0.00042 0.00026 0.00024 0.00009 -0.00134 -0.00234 -0.00003 -0.00000 -0.00020 -0.00017 0.00015 0.00005 0.00012 0.00002 -0.00011 -0.00007 0.00119 -0.00002 0.00002 0.00128 -0.00013 0.00009 -0.00009 0.00013 0.00001 0.00023 -0.00100 -0.00188 0.01282 0.01264 0.01281 0.01262 0.01315 0.01297 -0.01143 -0.01130 -0.01162 -0.00016 0.00011 -0.02027 -0.00024 0.00003 -0.02036 -0.00130 -0.00131 -0.00140 -0.00128 -0.00129 -0.00138 -0.00174 -0.00172 -0.00182 -0.00182 -0.00180 -0.00190 0.03395 0.01486 0.01428 0.00044 0.00020 0.00039 0.00014 0.00045 0.00021 0.00063 0.00046 0.00060 0.00043 0.00055 0.00038 2.62190 2.52955 7.30246 2.06103 2.62972 2.06058 2.62990 2.06330 2.62171 2.06058 2.06106 2.52970 7.28802 8.22336 2.31540 2.31534 3.04511 2.32152 2.61396 2.72136 2.72137 2.06409 2.06407 6.26773 2.07753 2.08070 2.09719 2.08069 2.07754 2.09720 8.24445 2.13084 0.79748 2.13932 1.98871 2.01301 2.07647 2.08570 2.12100 2.07010 2.10656 2.10652 2.07646 2.12099 2.08573 2.13933 2.13086 0.79933 2.01298 1.99142 1.98008 1.85760 1.96025 1.85775 1.96050 1.83514 2.08154 2.10010 2.09924 2.06377 2.06371 2.01713 2.03884 2.03905 2.96544 2.05897 1.16548 1.15153 1.91745 1.92355 1.96667 1.88612 1.88327 1.88453 1.88466 1.81473 1.92356 1.91746 1.96666 1.88611 1.88454 1.88325 1.88295 1.81245 1.97138 0.00182 -3.13491 -1.62639 1.52006 3.13688 0.00014 -0.01230 -3.08122 0.88507 -2.18385 3.13539 0.06646 2.95177 0.99250 0.00868 -3.13669 -3.13788 -0.00006 -0.00872 3.13796 3.13664 0.00014 -3.13679 -0.00171 1.63162 -0.00019 3.13489 -1.51496 0.01225 3.08120 -3.13542 -0.06646 -0.88853 2.18042 -2.94393 -0.98682 -2.65930 0.55570 -0.54209 2.67292 1.54108 -1.52710 -2.02124 2.00495 -0.00830 -3.14104 -0.56443 1.24695 0.56519 -3.14138 -1.33001 0.71206 2.78849 -1.38838 -2.97944 -0.90301 1.20331 -2.78880 -0.71237 1.38805 0.90267 2.97910 -1.20366 0.05187 -1.92041 1.94393 0.93240 1.16892 -1.18757 -0.95104 3.06091 -2.98575 -0.92982 -1.16494 -3.05835 2.98970 1.19015 0.95502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.025737 0.003673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.469104e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 234 A 234 387 245 42 41 606.3308115157 27 27 27 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 -0.0185675911 0.000000 1.387368 0.000000 2.394115 1.391643 0.000000 2.730038 2.393327 1.391626 0.000000 2.309914 2.730091 2.394170 1.387427 0.000000 3.391667 2.163352 1.091852 2.163331 3.391719 0.000000 3.819558 3.396285 2.170797 1.090414 2.145725 2.519090 0.000000 3.269245 3.819095 3.403069 2.178106 1.090691 4.323737 2.511904 0.000000 2.562024 3.863291 4.383787 3.863620 2.562468 5.475548 4.707433 2.651098 0.000000 3.474732 4.643758 4.891477 4.080252 2.707143 5.958798 4.720207 2.340045 1.225229 0.000000 2.709476 4.081744 4.891374 4.642294 3.472842 5.958680 5.579908 3.728244 1.225247 2.048708 0.000000 1.338615 2.385333 2.773786 2.385315 1.338575 3.865628 3.359331 2.056923 1.611428 2.283738 2.283695 0.000000 4.190459 3.954466 3.835401 3.956659 4.192660 4.172915 4.373545 4.754660 5.233158 5.979518 5.985779 4.321044 0.000000 3.389298 3.611293 3.728454 3.617239 3.395609 4.397281 4.223891 3.876439 3.960377 4.740902 4.745045 3.302447 1.383253 0.000000 3.252980 3.688311 4.183573 4.259029 3.867916 4.914731 5.027302 4.411759 3.793676 4.768056 4.350748 3.378599 2.114223 1.092284 0.000000 3.856563 4.251402 4.183832 3.694457 3.256255 4.916820 4.144870 3.423750 3.784472 4.337217 4.762012 3.371992 2.114329 1.092279 1.872119 0.000000 4.937201 4.521522 3.938283 3.822618 4.330039 4.068182 3.866976 4.744625 5.904766 6.423572 6.807570 4.867723 1.440081 2.423311 3.402054 2.648022 0.000000 5.313899 5.119446 4.490496 4.034377 4.318907 4.759041 3.954213 4.478813 5.805219 6.168907 6.830176 4.968553 2.087669 2.596233 3.646801 2.349080 1.099393 0.000000 5.893078 5.351283 4.758659 4.783813 5.401819 4.689609 4.740018 5.824920 6.978298 7.521378 7.848662 5.928811 2.093226 3.322970 4.185842 3.610334 1.101044 1.780956 0.000000 4.612038 3.996902 3.149412 3.054795 3.854925 3.140789 2.973169 4.350518 5.813046 6.255843 6.699813 4.566851 2.130189 2.905213 3.884292 3.146466 1.109763 1.786126 1.788396 0.000000 4.334104 3.823327 3.936942 4.522151 4.941154 4.063836 5.047858 5.708091 5.912102 6.809068 6.438942 4.873114 1.440086 2.423393 2.648204 3.402179 2.436756 3.367085 2.655786 2.825088 0.000000 5.406877 4.787072 4.759319 5.352023 5.896182 4.688099 5.731029 6.621802 6.984448 7.848113 7.536372 5.933730 2.093272 3.322703 3.609439 4.185793 2.656932 3.624951 2.398239 3.138426 1.101067 0.000000 4.321635 4.030952 4.486213 5.119864 5.319349 4.750668 5.794270 6.100504 5.815832 6.835885 6.188165 4.975215 2.087644 2.595461 2.348109 3.646464 3.367235 4.156806 3.625092 3.834020 1.099378 1.780941 0.000000 3.864392 3.060079 3.148310 3.996593 4.616637 3.134325 4.561442 5.512525 5.823820 6.705316 6.274505 4.575454 2.130358 2.906700 3.149054 3.885275 2.823985 3.833796 3.134662 2.768600 1.109794 1.788283 1.786172 0.000000 3.069544 4.301049 4.815485 4.305360 3.075415 5.876092 5.103538 3.101089 1.228485 2.038204 2.038049 2.267029 4.683975 3.315900 3.051313 3.043385 5.468660 5.285794 6.501431 5.607061 5.474279 6.505710 5.293995 5.615578 0.000000 2.145687 1.090410 2.170809 3.396279 3.819607 2.519114 4.322740 4.907619 4.706942 5.582090 4.722605 3.359355 4.369778 4.214531 4.132820 5.017130 5.048267 5.794299 5.731817 4.564831 3.865965 4.743088 3.946453 2.978121 5.096918 0.000000 1.090701 2.178043 3.403024 3.819051 3.269237 4.323695 4.907580 4.111979 2.650287 3.731322 2.344903 2.056951 4.751072 3.866445 3.415748 4.395663 5.703213 6.092648 6.618596 5.507969 4.749519 5.831081 4.482381 4.362356 3.090605 2.511847 0.000000 C8H16BN2(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 0 134.90999999999997 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.6137,-.1753,-1.155;.8487,-1.332,-1.1967;.4623,-1.928,0;.8505,-1.3331,1.1966;1.6156,-.1765,1.1549;-.1361,-2.8413,0;.5712,-1.7577,2.1614;1.9557,.3355,2.0559;2.8115,1.7732,-.0006;3.4795,1.7827,1.0265;3.4879,1.7769,-1.0222;1.9939,.3845,-.0001;-2.3142,.718,-.0003;-1.135,1.441,-.0062;-.8596,1.9271,-.9448;-.854,1.9336,.9273;-2.7072,.0651,1.2216;-2.5062,.7239,2.0785;-3.7859,-.1547,1.2055;-2.1656,-.8887,1.3903;-2.7138,.0558,-1.2151;-3.793,-.1613,-1.1927;-2.5149,.707,-2.0783;-2.1754,-.9008,-1.3782;1.9522,2.6511,-.0067;.5678,-1.7556,-2.1614;1.9522,.3377,-2.0561; 1.5124950 0.7015228 0.6513035 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -448.297862880079 -448.297862880 1 0.7537 4.430429497103e+02 -2.247947785473e+03 7.502947289577e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572737568 LenY= 1572677102 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. 0.7537 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8145 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1531406339. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.90D-14 1.19D-09 XBig12= 1.15D+02 3.86D+00. AX will form 81 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 81 vectors produced by pass 1 Test12= 1.90D-14 1.19D-09 XBig12= 1.10D+01 6.72D-01. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 81 vectors produced by pass 2 Test12= 1.90D-14 1.19D-09 XBig12= 3.02D-01 1.29D-01. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 81 vectors produced by pass 3 Test12= 1.90D-14 1.19D-09 XBig12= 5.05D-03 1.31D-02. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 81 vectors produced by pass 4 Test12= 1.90D-14 1.19D-09 XBig12= 4.27D-05 9.74D-04. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 81 vectors produced by pass 5 Test12= 1.90D-14 1.19D-09 XBig12= 4.07D-07 9.68D-05. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 81 vectors produced by pass 6 Test12= 1.90D-14 1.19D-09 XBig12= 3.17D-09 6.36D-06. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 36 vectors produced by pass 7 Test12= 1.90D-14 1.19D-09 XBig12= 2.07D-11 4.40D-07. 4 vectors produced by pass 8 Test12= 1.90D-14 1.19D-09 XBig12= 2.13D-13 4.80D-08. 3 vectors produced by pass 9 Test12= 1.90D-14 1.19D-09 XBig12= 2.18D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 610 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.722 24.976 113.847 -0.012 -0.045 116.160 109.742 26.642 127.169 -0.007 -0.063 137.942 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 C C C C C H H H B H H N N C H H C H H H C H H H H H H 13 13 13 13 13 1 1 1 11 1 1 14 14 13 1 1 13 1 1 1 13 1 1 1 1 1 1 0.00188 0.00304 0.00365 0.00298 0.00185 -0.00005 0.00001 0.00005 0.00026 0.00002 0.00002 0.00849 0.07906 0.19277 -0.00687 -0.00688 -0.00224 0.00151 0.00059 0.00538 -0.00221 0.00059 0.00150 0.00538 0.00005 0.00001 0.00005 2.11887 3.42180 4.09799 3.35382 2.08411 -0.22360 0.04053 0.21349 0.37393 0.08723 0.09071 2.74465 25.54348 216.70539 -30.72306 -30.76719 -2.51417 6.76236 2.61800 24.05620 -2.48438 2.65225 6.70729 24.06940 0.23597 0.03358 0.22272 0.75607 1.22098 1.46227 1.19672 0.74366 -0.07979 0.01446 0.07618 0.13343 0.03112 0.03237 0.97936 9.11455 77.32587 -10.96275 -10.97850 -0.89712 2.41298 0.93417 8.58385 -0.88649 0.94639 2.39333 8.58856 0.08420 0.01198 0.07947 0.70678 1.14139 1.36694 1.11871 0.69518 -0.07459 0.01352 0.07121 0.12473 0.02910 0.03026 0.91552 8.52039 72.28514 -10.24811 -10.26283 -0.83864 2.25568 0.87327 8.02428 -0.82870 0.88469 2.23731 8.02869 0.07871 0.01120 0.07429 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 0.004386 0.000122 0.002715 0.000082 0.004355 -0.001561 -0.000983 0.002175 0.004379 0.002334 0.002338 0.024906 0.200726 0.157480 -0.024255 -0.023915 -0.001184 -0.003084 0.002956 -0.003996 -0.001077 0.003036 -0.003022 -0.003962 0.004718 -0.000999 0.002204 -0.002535 0.002866 0.004289 0.002809 -0.002531 0.004043 0.000989 -0.002340 -0.001840 -0.001167 -0.001166 -0.008659 0.126165 0.260821 -0.006847 -0.006287 -0.008720 -0.006605 -0.001905 0.003514 -0.008580 -0.001853 -0.006557 0.003645 -0.000957 0.001006 -0.002355 -0.001851 -0.002989 -0.007004 -0.002891 -0.001824 -0.002482 -0.000006 0.000165 -0.002539 -0.001167 -0.001171 -0.016248 -0.326891 -0.418302 0.031101 0.030202 0.009903 0.009689 -0.001051 0.000482 0.009657 -0.001182 0.009579 0.000318 -0.003761 -0.000007 0.000151 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 -0.003321 -0.005559 -0.008726 -0.005431 -0.003314 -0.001119 -0.001820 -0.001162 0.001311 0.000635 0.000629 -0.016522 -0.483608 -0.635401 -0.013712 -0.013280 0.008598 0.001130 0.005061 0.004044 0.008724 0.005130 0.001199 0.004107 0.004158 -0.001832 -0.001173 -0.003963 -0.002293 0.000005 0.002288 0.003970 -0.000000 0.001406 0.003481 0.000010 0.000933 -0.000919 0.000031 0.000413 0.000469 -0.028182 0.028598 -0.010555 -0.006681 -0.006967 -0.002583 0.010540 0.006913 0.006733 0.002576 -0.000002 -0.001410 -0.003506 0.002410 0.002962 -0.000017 -0.002961 -0.002413 -0.000008 -0.002679 -0.000904 0.000000 0.000206 -0.000202 -0.000010 -0.000423 -0.000447 -0.039969 0.040311 -0.009284 -0.003074 -0.004400 -0.008115 0.009407 0.004372 0.003199 0.008055 -0.000002 0.002699 0.000910 -0.0254 0.737 -0.6755 0.5597 0.5703 0.6012 0.8283 -0.3628 -0.427 -0.0046 -0.0033 0.0079 -0.621 -0.437 1.058 -0.222 -0.156 0.377 -0.207 -0.146 0.353 1 C 13 0.5388 0.6463 -0.5405 0.6057 0.1487 0.7817 -0.5855 0.7485 0.3113 -0.0042 -0.0042 0.0084 -0.57 -0.564 1.134 -0.203 -0.201 0.404 -0.19 -0.188 0.378 2 C 13 0.0028 0.0037 1.0 0.7382 0.6746 -0.0046 -0.6746 0.7382 -8.0E-4 -0.007 -0.0053 0.0123 -0.94 -0.706 1.646 -0.335 -0.252 0.587 -0.313 -0.235 0.549 3 C 13 0.5386 0.648 0.5385 -0.6084 -0.1431 0.7806 -0.5829 0.7481 -0.3172 -0.0042 -0.0041 0.0083 -0.559 -0.554 1.113 -0.199 -0.198 0.397 -0.186 -0.185 0.371 4 C 13 -0.0253 0.7386 0.6737 -0.5615 -0.568 0.6017 0.8271 -0.3631 0.4291 -0.0046 -0.0033 0.0079 -0.62 -0.436 1.056 -0.221 -0.156 0.377 -0.207 -0.146 0.352 5 C 13 0.0021 0.0016 1.0 0.982 0.1888 -0.0024 -0.1889 0.982 -0.0012 -0.0025 -0.0018 0.0043 -1.324 -0.947 2.272 -0.473 -0.338 0.811 -0.442 -0.316 0.758 6 H 1 0.2575 0.6971 0.6691 0.878 0.1204 -0.4633 -0.4035 0.7068 -0.581 -0.0023 -0.002 0.0042 -1.203 -1.054 2.257 -0.429 -0.376 0.805 -0.401 -0.351 0.753 7 H 1 0.0767 0.9727 0.2188 -0.6166 -0.1261 0.7771 0.7835 -0.1945 0.5901 -0.0026 -0.0025 0.0051 -1.406 -1.308 2.713 -0.502 -0.467 0.968 -0.469 -0.436 0.905 8 H 1 -0.002 0.003 1.0 -0.1982 0.9802 -0.0034 0.9802 0.1982 0.0013 -0.0025 -0.0021 0.0046 -0.435 -0.36 0.795 -0.155 -0.129 0.284 -0.145 -0.12 0.265 9 B 11 -0.1782 -0.3171 0.9315 -0.2351 0.9329 0.2727 0.9555 0.1704 0.2408 -0.0014 -0.0013 0.0027 -0.755 -0.676 1.431 -0.27 -0.241 0.511 -0.252 -0.225 0.477 10 H 1 0.1754 0.3163 0.9323 -0.2326 0.9335 -0.273 0.9566 0.169 -0.2374 -0.0014 -0.0013 0.0027 -0.754 -0.674 1.428 -0.269 -0.241 0.51 -0.251 -0.225 0.476 11 H 1 -0.0018 -0.0027 1.0 0.3791 0.9254 0.0032 0.9254 -0.3791 7.0E-4 -0.0162 -0.0154 0.0317 -0.627 -0.595 1.222 -0.224 -0.212 0.436 -0.209 -0.198 0.407 12 N 14 0.0033 0.0045 1.0 0.6794 0.7338 -0.0056 0.7338 -0.6794 6.0E-4 -0.3269 -0.3216 0.6485 -12.607 -12.403 25.011 -4.499 -4.426 8.924 -4.205 -4.137 8.343 13 N 14 0.7352 0.6778 -0.0042 0.0027 0.0032 1.0 -0.6778 0.7352 -5.0E-4 -0.4283 -0.4183 0.8466 -57.48 -56.132 113.612 -20.51 -20.029 40.54 -19.173 -18.724 37.897 14 C 13 0.667 0.5721 0.4773 0.7147 -0.6722 -0.193 -0.2104 -0.4699 0.8573 -0.0562 -0.0037 0.0599 -29.977 -1.998 31.975 -10.696 -0.713 11.41 -9.999 -0.667 10.666 15 H 1 0.6641 0.5688 -0.4853 0.7159 -0.6708 0.1935 0.2155 0.4759 0.8527 -0.0562 -0.0037 0.0599 -29.977 -1.996 31.974 -10.697 -0.712 11.409 -9.999 -0.666 10.665 16 H 1 -0.4554 0.8797 0.1371 0.7322 0.2825 0.6197 -0.5064 -0.3826 0.7728 -0.0146 -0.0068 0.0214 -1.961 -0.912 2.874 -0.7 -0.326 1.026 -0.654 -0.304 0.959 17 C 13 0.06 0.9775 0.202 0.9204 -0.1325 0.3679 -0.3864 -0.1639 0.9076 -0.0072 -0.0059 0.0131 -3.826 -3.157 6.983 -1.365 -1.127 2.492 -1.276 -1.053 2.329 18 H 1 0.4587 0.2995 0.8366 -0.5371 0.8435 -0.0075 0.7079 0.4459 -0.5478 -0.0064 -0.0051 0.0115 -3.439 -2.715 6.154 -1.227 -0.969 2.196 -1.147 -0.906 2.053 19 H 1 -0.4394 0.6641 0.6049 0.85 0.0896 0.5192 0.2906 0.7422 -0.6038 -0.0066 -0.0051 0.0117 -3.496 -2.746 6.242 -1.247 -0.98 2.227 -1.166 -0.916 2.082 20 H 1 -0.4547 0.8791 -0.1432 0.7302 0.2758 -0.6251 0.51 0.3888 0.7673 -0.0146 -0.0068 0.0214 -1.962 -0.913 2.876 -0.7 -0.326 1.026 -0.655 -0.305 0.959 21 C 13 -0.4551 -0.2925 0.841 -0.536 0.8442 0.0036 0.7111 0.4491 0.541 -0.0064 -0.0051 0.0115 -3.438 -2.716 6.155 -1.227 -0.969 2.196 -1.147 -0.906 2.053 22 H 1 0.0583 0.976 -0.2098 0.9187 -0.1347 -0.3713 0.3906 0.1711 0.9045 -0.0072 -0.0059 0.0131 -3.827 -3.158 6.985 -1.366 -1.127 2.493 -1.277 -1.053 2.33 23 H 1 -0.4425 0.6592 -0.608 0.8471 0.0848 -0.5245 0.2942 0.7471 0.596 -0.0065 -0.0051 0.0117 -3.49 -2.746 6.236 -1.245 -0.98 2.225 -1.164 -0.916 2.08 24 H 1 -9.0E-4 0.0022 1.0 -0.467 0.8842 -0.0024 0.8842 0.467 -2.0E-4 -0.0038 -0.0032 0.0069 -2.007 -1.683 3.689 -0.716 -0.6 1.316 -0.669 -0.561 1.231 25 H 1 0.2669 0.6972 -0.6653 0.8758 0.1126 0.4694 -0.4022 0.7079 0.5806 -0.0023 -0.002 0.0043 -1.211 -1.062 2.273 -0.432 -0.379 0.811 -0.404 -0.354 0.758 26 H 1 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT2221.100S 2024-07-16T20:09:04.000 -14.51582 -14.46632 -10.36993 -10.36993 -10.35205 -10.34142 -10.34139 -10.33277 -10.33272 -10.29920 -6.77953 -1.09376 -1.04101 -0.93679 -0.89231 -0.81680 -0.79838 -0.76249 -0.75618 -0.67532 -0.67216 -0.61165 -0.58661 -0.58152 -0.57608 -0.56951 -0.56093 -0.54899 -0.53611 -0.49059 -0.49018 -0.48053 -0.47574 -0.46821 -0.45838 -0.42061 -0.41882 -0.38553 -0.37337 -0.34360 -0.32731 -0.21631 0.00027 0.02369 0.10829 0.13892 0.14966 0.16525 0.17739 0.18609 0.18757 0.18990 0.19724 0.21426 0.21525 0.21960 0.22134 0.23840 0.23884 0.25458 0.27013 0.28266 0.31733 0.32181 0.32255 0.33070 0.34504 0.35071 0.36754 0.39948 0.41306 0.42984 0.45373 0.45940 0.47756 0.49197 0.49451 0.49878 0.50357 0.51615 0.53125 0.54994 0.55659 0.55957 0.57847 0.59156 0.60099 0.63358 0.64325 0.66321 0.67711 0.68381 0.69469 0.70030 0.71077 0.71737 0.72981 0.73077 0.74442 0.74682 0.75646 0.76254 0.77460 0.77966 0.78939 0.79841 0.80161 0.81163 0.81251 0.82187 0.82952 0.83035 0.85617 0.86002 0.87228 0.89066 0.91092 0.94102 0.96408 1.00987 1.04260 1.04772 1.09380 1.12533 1.16130 1.16911 1.18708 1.18954 1.21043 1.24914 1.25163 1.29884 1.31215 1.32501 1.33677 1.34790 1.38124 1.40630 1.41341 1.43213 1.50973 1.54829 1.55350 1.55558 1.58554 1.60628 1.60938 1.62518 1.63278 1.64123 1.67451 1.70506 1.74357 1.75094 1.76094 1.77073 1.77156 1.81319 1.81412 1.82615 1.85091 1.85391 1.86023 1.86241 1.88582 1.88659 1.90290 1.90819 1.91018 1.92533 1.94648 1.96102 1.98884 2.00818 2.02231 2.03166 2.03301 2.03534 2.03783 2.06559 2.07549 2.10312 2.12821 2.14316 2.18119 2.19292 2.21195 2.23608 2.25373 2.26544 2.30392 2.31182 2.35039 2.35576 2.35658 2.36797 2.38507 2.40144 2.46010 2.46831 2.49605 2.50687 2.50909 2.52114 2.60556 2.65463 2.65737 2.69085 2.69469 2.70070 2.70714 2.72665 2.72994 2.75903 2.77407 2.77799 2.79951 2.88506 2.88827 2.94300 2.95830 2.96259 2.98757 3.01432 3.03761 3.07370 3.13885 3.15079 3.19604 3.19657 3.28754 3.34792 3.38830 3.73920 -14.51559 -14.46149 -10.36993 -10.36992 -10.35195 -10.34137 -10.34135 -10.33293 -10.33288 -10.28988 -6.77953 -1.09341 -1.02915 -0.93652 -0.89225 -0.81544 -0.78463 -0.76237 -0.75600 -0.67341 -0.65965 -0.61150 -0.58651 -0.58128 -0.57151 -0.55988 -0.55215 -0.54895 -0.53315 -0.49053 -0.48875 -0.48041 -0.47177 -0.46695 -0.45052 -0.41969 -0.41866 -0.37352 -0.34359 -0.33959 -0.32701 0.00035 0.02352 0.05761 0.10995 0.13941 0.14960 0.16694 0.17793 0.18703 0.18922 0.19051 0.19806 0.21542 0.21699 0.22350 0.22612 0.23957 0.24180 0.25518 0.27056 0.28373 0.31792 0.32302 0.32400 0.33116 0.34782 0.35150 0.37115 0.40136 0.41739 0.42974 0.45386 0.46522 0.48098 0.49469 0.49535 0.49960 0.50539 0.51608 0.53200 0.55027 0.55671 0.56127 0.58176 0.60359 0.61076 0.63358 0.64310 0.66605 0.67990 0.68421 0.69481 0.70129 0.71122 0.71994 0.72998 0.73424 0.74527 0.75130 0.75835 0.76410 0.77582 0.78101 0.79209 0.80060 0.80444 0.81332 0.81576 0.82330 0.83110 0.83134 0.85982 0.86036 0.87265 0.89100 0.91235 0.94639 0.97386 1.01749 1.04346 1.04921 1.09682 1.12833 1.16700 1.17091 1.18930 1.19332 1.21212 1.24946 1.25609 1.29973 1.31256 1.33210 1.34337 1.34799 1.38537 1.40688 1.41390 1.43265 1.51037 1.55255 1.55366 1.55601 1.58698 1.60737 1.61004 1.62522 1.63788 1.64674 1.67505 1.70681 1.74410 1.75106 1.76455 1.77402 1.77620 1.81349 1.81424 1.82692 1.85401 1.85446 1.86053 1.86730 1.88803 1.89586 1.90445 1.90959 1.91370 1.92649 1.94713 1.96110 1.99006 2.00845 2.02750 2.03165 2.03584 2.03812 2.04159 2.06661 2.08198 2.10787 2.12926 2.14334 2.18128 2.21495 2.22273 2.23645 2.26232 2.26960 2.30397 2.31223 2.35044 2.36168 2.36890 2.37197 2.39413 2.40181 2.46054 2.47157 2.49626 2.50747 2.50964 2.52905 2.60571 2.65477 2.65742 2.69131 2.70395 2.70529 2.70862 2.72700 2.73228 2.76873 2.77454 2.77801 2.80038 2.88540 2.89748 2.94658 2.95993 2.96294 2.98947 3.02970 3.03849 3.07386 3.14517 3.15801 3.19635 3.19662 3.29582 3.35578 3.38843 3.73930 2-A. -1.89834280e+00 -2.34029823e+00 1.50327549e-03 1.10722363e+02 2.49763392e+01 1.13847126e+02 -1.21582083e-02 -4.46007203e-02 1.16160455e+02 -5.9495 -2.4180 -0.0005 -0.0003 0.0004 6.2120 14.0798 23.0008 46.9871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0600 22.1452 46.8913 48.1443 66.0500 69.7801 113.0955 187.2813 195.3040 198.5638 282.0298 331.8235 370.6667 399.1267 431.8405 449.6807 455.3115 492.4399 665.1141 668.0935 705.9625 718.6137 771.1705 883.2536 896.0889 930.5790 936.1592 996.7320 1025.6604 1041.4857 1059.3993 1059.9610 1081.4163 1090.3693 1113.6020 1115.1070 1116.3808 1137.9994 1159.4071 1164.9118 1165.5690 1170.2451 1191.0114 1231.5876 1342.5738 1362.3078 1365.7997 1403.9078 1436.7707 1456.6017 1459.8530 1471.1613 1478.9417 1480.8327 1507.0144 1533.0685 1545.6606 1676.3016 1715.2311 2424.6453 2488.9860 2507.3304 2976.3751 2983.6271 3093.8993 3096.0610 3153.3198 3154.1010 3157.4511 3220.7275 3238.4131 3241.9771 3251.9094 3255.6902 3280.6317 2.8976 1.0701 2.7248 3.7608 2.8570 4.7473 2.6905 2.9031 1.1637 1.0665 2.8047 2.4877 1.0936 2.4343 2.1133 3.0958 2.1906 4.8065 1.2968 6.3098 1.8218 5.2244 1.4709 3.5619 1.2513 1.3621 1.3037 1.4652 1.4087 1.3445 4.8003 1.3104 3.1676 1.4272 1.2961 1.4671 1.8872 1.5250 1.1612 1.0542 1.4297 1.0991 1.1463 1.1788 3.8003 1.4455 3.2430 1.3676 1.2100 1.3561 1.0396 1.0592 1.1320 1.0685 2.4881 2.3709 1.9568 6.7730 6.0370 1.0275 1.1118 1.1165 1.0502 1.0524 1.0844 1.0860 1.1051 1.1051 1.0522 1.0898 1.0914 1.0963 1.0975 1.1013 1.1215 0.0001 0.0003 0.0035 0.0051 0.0073 0.0136 0.0203 0.0600 0.0262 0.0248 0.1314 0.1614 0.0885 0.2285 0.2322 0.3688 0.2676 0.6867 0.3380 1.6594 0.5349 1.5896 0.5154 1.6372 0.5920 0.6950 0.6732 0.8576 0.8731 0.8592 3.1743 0.8674 2.1825 0.9997 0.9470 1.0749 1.3858 1.1636 0.9197 0.8429 1.1444 0.8869 0.9580 1.0534 4.0359 1.5806 3.5643 1.5881 1.4717 1.6951 1.3053 1.3506 1.4588 1.3806 3.3293 3.2831 2.7544 11.2133 10.4645 3.5589 4.0581 4.1354 5.4813 5.5198 6.1158 6.1332 6.4743 6.4772 6.1803 6.6607 6.7440 6.7888 6.8379 6.8775 7.1116 0.7689 0.0173 0.2780 9.1347 0.0130 0.0489 0.9777 7.7704 1.0724 0.4883 17.5730 9.3310 1.5061 0.0874 0.8013 2.4588 1.0620 0.7423 54.2662 0.0672 40.5347 1.4066 38.3875 5.0085 0.0048 14.3281 12.9597 3.4974 0.0226 0.0648 0.1850 2.4909 0.4361 3.8617 6.2474 2.2081 55.2330 15.6320 2.5320 1.7558 16.5947 0.9541 96.3546 1.0362 0.1820 4.7302 27.0670 14.5828 0.8804 4.1004 7.0446 21.1340 4.9654 4.8020 41.0355 10.3985 46.6026 6.1685 11.3036 111.3201 237.3878 200.3626 45.2520 90.8133 69.4355 8.5521 7.0244 17.2554 7.8746 1.1555 1.1666 0.0193 0.0599 3.2295 5.5829 -0.05 -0.04 -0.01 -0.06 -0.04 0.06 -0.00 0.00 0.10 0.05 0.04 0.06 0.05 0.04 -0.01 -0.00 0.00 0.15 0.10 0.07 0.09 0.09 0.07 -0.04 0.00 -0.00 -0.13 0.05 0.03 -0.16 -0.04 -0.04 -0.16 0.00 0.00 -0.05 0.00 -0.00 0.01 0.00 -0.00 0.19 0.08 0.11 0.27 -0.08 -0.10 0.27 -0.09 -0.15 -0.10 -0.16 -0.26 -0.00 -0.09 -0.15 -0.21 -0.10 -0.17 -0.17 0.09 0.15 -0.10 0.09 0.15 -0.21 0.16 0.25 -0.00 0.10 0.17 -0.17 0.00 0.00 -0.12 -0.10 -0.07 0.09 -0.09 -0.06 -0.04 -0.02 0.00 0.00 -0.02 -0.00 0.02 0.00 0.00 0.02 0.02 0.00 0.02 0.02 -0.00 0.00 -0.00 0.00 0.03 0.03 0.00 0.02 0.03 -0.00 -0.00 -0.00 0.00 0.03 0.41 -0.27 -0.24 -0.41 0.27 -0.24 0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.03 -0.02 0.01 -0.03 0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.02 -0.00 0.00 0.02 -0.01 -0.03 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.04 0.01 -0.01 -0.02 0.01 -0.03 -0.00 0.00 0.62 -0.03 -0.00 0.02 -0.03 -0.00 -0.00 -0.09 0.04 0.05 -0.08 0.03 0.06 0.02 -0.02 0.06 0.10 -0.06 0.06 0.09 -0.05 0.05 0.03 -0.03 0.07 0.18 -0.11 0.06 0.15 -0.09 0.04 -0.03 0.01 0.01 -0.18 0.14 0.11 0.12 -0.09 0.11 -0.01 -0.00 0.04 0.00 0.01 -0.05 0.00 0.01 -0.15 -0.11 0.07 -0.15 0.13 -0.06 -0.15 0.16 -0.08 -0.05 0.29 -0.16 -0.02 0.15 -0.05 0.08 0.16 -0.11 -0.21 -0.15 0.11 -0.05 -0.14 0.07 0.08 -0.29 0.18 -0.02 -0.15 0.13 -0.21 -0.05 -0.00 -0.23 -0.14 0.07 0.06 -0.17 0.08 0.04 0.03 0.05 0.01 -0.09 0.13 0.01 -0.14 0.16 0.01 -0.06 0.11 0.01 0.07 0.03 0.01 -0.23 0.23 0.01 -0.09 0.14 0.01 0.14 -0.02 0.01 0.29 -0.11 0.00 0.27 -0.18 0.02 0.32 -0.22 0.02 0.11 0.00 0.01 -0.05 -0.10 -0.01 -0.08 -0.04 -0.03 -0.13 -0.02 -0.03 -0.09 -0.04 -0.03 -0.02 -0.11 -0.01 -0.01 -0.12 -0.01 -0.03 -0.11 0.01 -0.03 -0.11 -0.02 -0.07 -0.09 -0.01 -0.07 -0.09 0.01 -0.09 -0.08 -0.01 -0.07 -0.09 -0.03 0.41 0.01 -0.03 -0.15 0.17 0.01 0.07 0.02 0.01 -0.14 0.09 0.01 -0.13 0.09 0.01 0.00 -0.00 0.01 0.14 -0.10 0.01 0.14 -0.09 0.01 0.01 -0.01 0.01 0.25 -0.17 0.01 0.24 -0.17 0.01 -0.01 0.00 0.01 -0.03 0.02 0.02 0.01 -0.02 0.02 -0.00 -0.00 0.01 -0.00 0.00 -0.05 -0.00 0.01 0.00 0.07 -0.05 -0.01 -0.08 0.07 -0.01 -0.11 0.12 -0.02 -0.27 0.24 -0.07 -0.09 0.04 -0.13 -0.06 0.18 0.17 0.12 -0.12 -0.02 0.10 -0.06 -0.13 0.26 -0.24 -0.07 0.08 -0.17 0.17 -0.01 -0.00 -0.03 -0.25 0.17 0.01 -0.25 0.16 0.01 -0.12 0.02 0.00 -0.15 0.04 0.00 -0.16 0.05 0.00 -0.15 0.04 0.00 -0.12 0.02 0.00 -0.19 0.07 0.00 -0.16 0.05 0.00 -0.10 0.01 0.00 -0.08 -0.00 0.00 -0.08 -0.01 0.00 -0.08 -0.02 0.00 -0.10 0.01 0.00 0.20 -0.07 -0.00 0.10 0.10 -0.01 0.02 0.14 -0.01 0.03 0.13 -0.01 0.26 -0.10 -0.00 0.24 -0.10 0.00 0.27 -0.16 0.02 0.30 -0.07 -0.02 0.24 -0.09 -0.00 0.26 -0.16 -0.01 0.21 -0.08 -0.00 0.29 -0.06 0.00 -0.07 0.01 -0.00 -0.16 0.05 0.00 -0.11 0.02 0.00 0.02 -0.03 -0.00 0.04 -0.05 -0.00 0.05 -0.05 -0.00 0.03 -0.04 -0.00 0.00 -0.02 -0.00 0.07 -0.07 -0.00 0.03 -0.04 -0.00 -0.00 -0.02 -0.00 0.05 -0.05 -0.00 0.06 -0.08 -0.00 0.05 -0.08 -0.00 0.01 -0.02 -0.00 -0.09 0.06 0.00 -0.21 0.26 0.00 -0.28 0.29 -0.00 -0.28 0.29 0.01 0.05 -0.03 0.00 -0.14 0.03 -0.00 0.11 -0.31 -0.02 0.30 0.12 0.02 0.05 -0.03 -0.00 0.11 -0.31 0.02 -0.14 0.04 0.01 0.30 0.12 -0.03 0.09 -0.02 0.00 0.05 -0.06 -0.00 0.02 -0.03 -0.00 -0.15 0.09 0.00 0.01 -0.01 0.00 0.16 -0.11 0.00 0.01 -0.02 -0.00 -0.15 0.09 -0.00 0.36 -0.24 -0.00 0.07 -0.05 0.00 -0.20 0.12 0.00 0.18 -0.10 0.00 0.19 -0.29 -0.01 0.19 -0.29 0.01 -0.14 0.09 0.00 0.01 0.00 -0.00 0.03 -0.02 -0.00 0.03 -0.02 0.00 0.03 -0.02 -0.00 0.00 0.00 -0.00 0.09 -0.04 0.01 -0.02 0.10 0.03 -0.08 -0.05 -0.06 -0.00 0.00 0.00 -0.02 0.10 -0.03 0.10 -0.05 -0.01 -0.08 -0.05 0.06 0.43 0.15 0.00 0.06 -0.05 0.00 -0.21 0.13 0.00 0.02 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.02 0.00 -0.01 0.02 -0.00 0.01 -0.01 -0.00 -0.01 0.03 0.00 -0.04 0.08 0.00 -0.08 0.10 0.00 -0.08 0.11 -0.00 0.00 -0.03 -0.03 0.36 -0.23 0.04 -0.07 0.29 0.14 -0.25 -0.22 -0.28 0.01 -0.03 0.03 -0.06 0.28 -0.13 0.35 -0.23 -0.04 -0.24 -0.22 0.28 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.05 0.02 0.02 -0.05 0.02 0.05 -0.02 -0.00 -0.31 0.12 -0.03 0.12 -0.39 -0.15 0.35 0.18 0.16 -0.04 0.02 -0.00 -0.13 0.40 -0.16 0.32 -0.13 -0.03 -0.35 -0.18 0.17 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.20 0.25 -0.00 0.05 -0.14 -0.00 0.22 -0.24 0.00 0.23 -0.25 0.00 0.06 -0.05 -0.05 0.07 -0.18 0.05 0.11 -0.24 0.05 0.28 0.03 -0.35 0.06 -0.05 0.05 0.10 -0.24 -0.05 0.07 -0.19 -0.05 0.28 0.03 0.35 0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.04 -0.05 -0.11 -0.04 -0.07 0.01 -0.00 -0.00 0.07 0.04 0.07 0.01 0.04 0.05 -0.11 -0.00 -0.00 0.14 0.09 0.15 0.06 0.09 0.11 -0.17 0.00 0.00 0.25 -0.27 -0.22 0.43 0.27 0.22 0.43 -0.00 0.00 -0.15 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.03 0.01 0.02 -0.03 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 0.24 -0.09 -0.15 0.06 -0.09 -0.11 -0.17 0.03 -0.02 -0.00 -0.03 0.02 0.00 -0.00 -0.00 0.00 0.03 -0.02 0.00 -0.03 0.02 -0.00 -0.00 0.00 0.00 0.06 -0.04 0.00 -0.07 0.05 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.37 -0.56 -0.14 -0.37 0.56 -0.14 0.02 -0.02 -0.00 0.02 -0.03 0.00 0.02 -0.05 0.01 0.05 -0.00 -0.03 -0.02 0.02 -0.00 -0.02 0.04 0.01 -0.02 0.03 0.00 -0.05 0.00 -0.03 0.00 0.00 0.01 -0.06 0.04 0.00 0.07 -0.05 -0.00 -0.15 0.10 0.00 0.15 -0.10 -0.00 -0.00 0.00 -0.00 -0.15 0.10 -0.00 0.15 -0.10 0.00 -0.00 0.00 -0.00 -0.31 0.20 -0.01 0.38 -0.25 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.15 -0.25 -0.07 -0.15 0.25 -0.07 0.00 -0.01 0.00 -0.00 -0.02 0.01 0.01 -0.03 -0.00 0.02 -0.00 -0.01 -0.00 0.01 0.00 -0.01 0.03 -0.00 0.00 0.02 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.00 0.31 -0.20 -0.01 -0.38 0.25 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 0.01 -0.01 -0.00 -0.01 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 0.11 0.06 -0.00 0.10 0.09 -0.00 0.06 0.12 -0.00 0.06 0.12 0.00 -0.08 -0.06 -0.15 -0.35 -0.19 0.01 -0.06 -0.13 -0.47 -0.08 -0.07 -0.17 -0.08 -0.06 0.15 -0.06 -0.13 0.47 -0.35 -0.19 -0.01 -0.08 -0.07 0.17 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.05 0.05 -0.01 -0.11 0.10 -0.01 0.19 -0.09 -0.00 -0.11 0.10 0.01 -0.05 0.05 0.01 0.41 -0.24 -0.00 -0.29 0.20 0.00 -0.18 0.15 -0.00 -0.04 -0.06 0.00 -0.06 0.15 0.01 -0.06 0.15 -0.01 0.22 -0.16 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 -0.30 -0.31 -0.00 -0.29 0.20 -0.00 -0.18 0.16 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 -0.02 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.12 0.00 0.00 0.21 0.28 0.19 0.39 -0.28 -0.18 0.39 0.11 0.09 -0.06 0.25 0.16 -0.14 0.10 0.11 0.13 0.13 0.11 -0.05 -0.11 -0.09 -0.06 -0.10 -0.11 0.13 -0.25 -0.16 -0.14 -0.13 -0.11 -0.05 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.04 -0.06 0.09 -0.09 -0.08 0.08 -0.10 -0.23 -0.00 -0.09 -0.08 -0.08 -0.04 -0.06 -0.09 -0.07 -0.25 -0.00 -0.09 0.04 -0.03 -0.15 -0.15 0.01 0.23 0.40 -0.00 0.20 0.37 0.02 0.20 0.37 -0.02 0.13 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 0.14 0.30 -0.00 -0.09 0.04 0.03 -0.15 -0.15 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 -0.00 -0.09 0.13 0.00 0.53 -0.45 -0.09 0.52 -0.44 0.09 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.03 -0.02 0.03 -0.00 -0.01 -0.00 -0.01 0.02 0.00 -0.01 -0.00 0.00 -0.03 -0.02 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.13 0.20 -0.21 0.14 0.21 0.24 0.00 0.00 0.15 -0.14 -0.21 0.24 -0.13 -0.20 -0.21 -0.00 0.00 -0.29 -0.06 -0.06 0.33 -0.07 -0.15 -0.27 0.00 0.00 -0.03 0.01 -0.01 -0.04 -0.01 0.01 -0.04 -0.00 -0.00 -0.13 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.06 0.06 0.33 0.07 0.15 -0.27 0.07 -0.05 -0.01 -0.12 0.07 -0.01 0.07 -0.02 -0.00 -0.12 0.07 0.01 0.07 -0.05 0.01 0.48 -0.30 -0.00 0.11 -0.10 0.00 0.43 -0.28 0.00 -0.01 0.03 -0.00 -0.01 -0.05 0.00 -0.01 -0.05 -0.00 -0.09 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 0.09 0.12 -0.00 0.11 -0.10 -0.00 0.43 -0.28 -0.00 -0.04 -0.07 -0.16 -0.02 -0.07 -0.23 0.16 0.22 -0.00 -0.02 -0.07 0.23 -0.04 -0.07 0.16 0.02 0.30 0.00 -0.32 -0.22 0.08 -0.06 0.17 0.04 0.13 0.26 -0.00 0.14 0.11 -0.00 0.14 0.12 0.01 -0.10 -0.21 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.14 0.26 0.00 -0.32 -0.21 -0.08 -0.06 0.17 -0.04 -0.08 0.05 -0.01 0.01 -0.01 -0.01 -0.09 0.07 0.00 0.01 -0.01 0.01 -0.08 0.05 0.01 0.31 -0.19 -0.00 0.47 -0.34 0.01 0.10 -0.06 0.00 0.04 -0.00 -0.00 0.01 0.16 0.02 0.01 0.16 -0.02 0.07 -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 -0.18 -0.21 0.00 0.47 -0.34 -0.01 0.10 -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 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.02 0.11 -0.00 0.21 0.13 -0.00 0.21 0.21 0.03 0.21 0.21 -0.03 -0.08 -0.11 0.24 -0.13 -0.20 0.33 -0.08 -0.14 0.23 -0.08 -0.11 0.18 -0.08 -0.11 -0.24 -0.08 -0.14 -0.22 -0.14 -0.20 -0.33 -0.09 -0.11 -0.18 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.06 0.04 -0.01 -0.07 0.04 -0.00 -0.00 0.00 0.00 0.07 -0.04 -0.00 0.06 -0.04 -0.01 0.00 -0.00 0.01 -0.47 0.32 0.00 -0.33 0.21 -0.00 -0.00 0.00 0.02 0.06 0.07 -0.02 -0.06 -0.07 -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 -0.05 0.47 -0.32 0.00 0.33 -0.21 -0.00 0.01 -0.01 0.01 -0.00 0.01 0.01 -0.05 0.03 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.01 0.23 -0.16 -0.00 0.13 -0.06 -0.00 -0.19 0.13 -0.01 -0.12 0.06 -0.00 0.01 -0.39 -0.07 0.02 -0.38 0.08 0.08 -0.06 -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 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.53 0.00 0.13 -0.06 0.00 -0.19 0.13 0.01 -0.00 0.00 0.05 -0.00 0.03 0.02 0.00 -0.00 -0.02 0.00 -0.03 0.02 0.00 -0.00 0.05 -0.00 0.00 -0.09 -0.14 -0.01 -0.01 -0.00 0.04 0.03 0.00 -0.00 -0.15 -0.39 -0.51 0.13 0.38 0.52 0.12 -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 0.23 0.14 0.01 -0.01 0.01 -0.05 0.03 -0.09 0.06 0.01 0.02 -0.01 0.00 0.07 -0.04 -0.00 0.02 -0.01 -0.00 -0.09 0.06 -0.01 -0.41 0.28 0.00 -0.02 0.02 0.00 0.46 -0.30 -0.01 -0.05 0.03 0.00 0.01 -0.15 -0.03 0.01 -0.15 0.03 0.07 -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 0.14 0.21 -0.00 -0.03 0.02 0.00 0.46 -0.30 0.01 0.09 -0.06 -0.00 -0.07 0.04 -0.00 0.00 0.00 0.00 0.07 -0.04 -0.00 -0.09 0.06 -0.00 -0.00 0.00 0.02 -0.33 0.23 0.00 0.47 -0.32 -0.00 -0.00 0.00 0.01 0.02 0.04 -0.00 -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 0.33 -0.23 -0.00 -0.47 0.32 -0.00 -0.03 0.02 0.00 0.07 -0.05 -0.01 -0.10 0.06 0.00 0.07 -0.05 0.01 -0.03 0.02 -0.00 0.53 -0.35 -0.00 -0.39 0.27 0.01 0.20 -0.13 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 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 -0.39 0.27 -0.01 0.20 -0.13 0.00 -0.10 -0.15 0.26 0.01 0.02 0.08 0.19 0.30 0.00 0.01 0.02 -0.08 -0.10 -0.15 -0.26 0.24 0.31 0.00 -0.03 -0.01 -0.13 -0.25 -0.37 -0.12 0.02 0.02 0.00 -0.06 -0.09 0.05 -0.06 -0.09 -0.05 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 0.02 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.11 -0.11 -0.00 -0.03 -0.01 0.13 -0.24 -0.37 0.12 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.00 -0.12 0.55 0.26 0.17 -0.54 -0.26 0.18 0.01 -0.01 0.07 -0.12 -0.11 0.18 0.01 0.02 -0.14 -0.10 -0.08 0.01 -0.01 0.01 0.07 -0.01 -0.02 -0.14 0.12 0.11 0.17 0.10 0.08 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.02 0.12 -0.04 -0.05 -0.24 -0.01 -0.03 0.00 -0.04 -0.05 0.24 -0.01 -0.02 -0.12 -0.05 -0.02 -0.00 0.21 0.28 0.49 0.02 0.07 -0.18 -0.03 -0.06 0.00 -0.05 0.02 0.01 -0.05 0.02 -0.01 0.09 0.14 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.00 0.21 0.29 -0.49 0.02 0.07 0.18 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.00 -0.00 -0.04 0.11 0.06 0.03 -0.11 -0.06 0.03 -0.06 -0.11 0.02 0.14 0.25 -0.31 -0.09 -0.00 0.37 0.02 0.00 0.37 0.06 0.11 0.01 0.09 0.00 0.37 -0.14 -0.26 -0.31 -0.02 0.00 0.37 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.02 0.01 0.01 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 0.13 0.04 0.05 0.01 -0.05 -0.08 0.04 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.02 -0.05 -0.05 -0.01 0.05 0.05 -0.02 0.10 -0.03 -0.03 -0.16 0.14 -0.10 0.03 0.31 -0.31 -0.24 -0.17 0.35 -0.10 0.03 -0.03 -0.03 -0.31 -0.30 0.16 -0.14 -0.10 0.25 0.17 0.35 -0.00 -0.00 0.02 -0.04 -0.05 0.01 0.05 0.08 0.04 0.05 0.08 -0.04 -0.02 -0.04 -0.06 -0.00 -0.00 0.07 0.03 0.04 -0.06 -0.05 -0.08 -0.04 -0.00 -0.00 0.56 0.17 0.25 0.06 -0.23 -0.33 0.16 0.00 0.00 -0.04 -0.08 -0.09 0.01 0.09 0.07 0.02 -0.00 -0.01 0.06 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.02 0.02 0.01 -0.02 -0.02 0.01 -0.03 0.01 0.01 0.04 -0.04 0.02 -0.01 -0.08 0.08 0.06 0.04 -0.09 0.03 -0.01 0.01 0.01 0.08 0.08 -0.04 0.04 0.02 -0.06 -0.04 -0.09 -0.01 -0.01 0.08 -0.15 -0.22 0.05 0.24 0.34 0.17 0.00 0.01 -0.05 -0.04 -0.06 -0.01 0.03 0.05 0.00 -0.04 -0.06 0.01 -0.00 -0.00 0.05 0.03 0.06 0.03 -0.25 -0.38 -0.19 -0.11 -0.16 0.19 -0.04 -0.11 -0.00 -0.12 0.23 0.04 -0.11 0.24 -0.04 0.12 0.16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.30 0.24 0.00 -0.26 -0.40 0.20 -0.09 -0.13 -0.17 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -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 -0.01 0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.03 -0.03 -0.00 0.11 0.06 -0.00 0.12 0.12 0.02 0.12 0.12 -0.02 -0.07 -0.04 -0.09 0.23 0.21 -0.35 -0.07 -0.10 0.40 0.17 0.12 0.09 -0.07 -0.04 0.09 -0.07 -0.10 -0.40 0.23 0.22 0.35 0.17 0.12 -0.09 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.02 0.03 0.02 -0.00 -0.01 -0.00 0.02 0.03 -0.02 -0.01 -0.01 -0.00 -0.02 0.00 -0.00 0.11 0.14 0.06 0.00 0.01 -0.03 0.04 -0.05 -0.00 -0.40 0.31 0.28 -0.39 0.29 -0.28 -0.03 -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 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.02 -0.02 -0.02 -0.01 0.02 0.01 -0.00 -0.00 0.00 0.02 0.02 -0.01 0.01 0.00 -0.02 -0.01 -0.02 0.40 0.32 0.01 0.11 0.14 -0.06 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.16 0.04 0.07 0.05 -0.00 0.01 -0.01 -0.00 0.00 -0.07 -0.19 0.42 0.07 0.20 -0.43 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 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.71 -0.05 -0.08 0.05 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 -0.01 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.02 -0.02 -0.01 0.02 -0.03 0.02 0.00 0.01 0.00 -0.08 0.08 0.00 0.01 -0.00 -0.00 0.02 0.03 0.01 0.02 0.03 -0.01 0.07 -0.08 -0.02 -0.12 0.22 -0.21 -0.01 0.31 -0.15 -0.22 -0.16 0.42 0.07 -0.08 0.02 -0.01 0.32 0.15 -0.12 0.22 0.21 -0.22 -0.16 -0.42 -0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.03 -0.02 0.00 -0.00 0.06 -0.02 -0.03 -0.02 0.01 0.01 -0.01 0.00 -0.00 0.65 -0.24 -0.37 -0.23 0.06 0.10 -0.08 0.00 0.00 -0.01 -0.04 0.09 0.02 0.04 -0.09 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 0.01 -0.00 -0.00 0.15 0.24 0.36 -0.23 -0.06 -0.10 -0.08 -0.01 -0.02 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.07 0.11 0.04 -0.01 -0.03 -0.01 -0.07 -0.07 -0.00 0.42 0.40 -0.32 0.42 0.39 0.32 -0.03 -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 0.21 0.20 0.00 0.07 0.11 -0.04 -0.01 -0.03 0.01 0.02 0.02 0.07 -0.02 -0.02 0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.02 0.02 -0.07 -0.00 -0.01 0.00 -0.17 -0.25 -0.15 0.26 0.40 -0.38 -0.00 -0.01 0.00 0.01 0.08 -0.01 0.01 0.08 0.01 -0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -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 0.07 0.05 -0.00 -0.17 -0.25 0.15 0.26 0.39 0.38 -0.07 -0.11 -0.11 0.09 0.14 -0.11 0.00 0.00 0.13 -0.09 -0.14 -0.11 0.07 0.11 -0.11 -0.00 0.00 -0.06 0.21 0.32 0.17 0.19 0.30 -0.25 -0.00 0.00 -0.03 -0.04 -0.14 0.02 0.04 0.14 0.02 0.00 -0.00 0.29 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.21 -0.32 0.17 -0.19 -0.30 -0.24 0.05 0.08 0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.12 0.00 0.00 0.00 -0.05 -0.08 0.06 0.00 -0.00 0.43 0.15 0.22 0.14 0.24 0.37 -0.31 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -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 -0.02 -0.15 -0.22 0.14 -0.24 -0.37 -0.31 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.36 -0.00 -0.00 -0.11 0.38 0.18 0.10 -0.38 -0.18 0.10 -0.02 0.03 -0.14 0.22 0.07 -0.23 -0.04 0.12 -0.01 0.26 0.19 0.00 0.02 -0.03 -0.14 0.04 -0.12 -0.02 -0.22 -0.07 -0.22 -0.26 -0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.11 0.10 -0.00 -0.02 0.00 0.00 -0.37 -0.36 -0.28 -0.37 -0.36 0.28 -0.03 -0.04 -0.01 0.02 -0.11 0.04 -0.06 0.12 0.19 0.15 0.11 0.20 -0.03 -0.04 0.02 -0.06 0.12 -0.19 0.02 -0.11 -0.04 0.15 0.10 -0.21 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.02 0.04 -0.08 -0.16 -0.31 0.24 0.04 -0.12 0.39 -0.16 -0.01 0.34 -0.02 -0.04 -0.08 -0.04 0.13 0.39 0.16 0.32 0.24 0.16 0.02 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 -0.06 -0.05 0.00 0.07 0.04 -0.00 -0.10 -0.10 -0.12 -0.10 -0.10 0.12 0.05 0.05 -0.06 -0.34 -0.10 0.15 0.08 -0.17 0.40 -0.30 -0.14 0.05 0.06 0.05 0.06 0.08 -0.17 -0.40 -0.34 -0.10 -0.14 -0.30 -0.14 -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 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.03 0.01 0.45 -0.10 -0.01 0.06 -0.32 -0.30 -0.13 -0.01 0.27 0.02 -0.03 0.01 -0.06 0.32 -0.30 -0.45 0.11 -0.01 0.13 0.01 0.27 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 -0.01 0.04 -0.02 0.38 -0.18 0.05 0.07 -0.33 -0.18 -0.18 -0.02 0.36 -0.01 0.04 0.02 0.07 -0.33 0.18 0.38 -0.19 -0.05 -0.18 -0.02 -0.37 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -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 0.06 0.04 -0.00 -0.21 -0.21 -0.21 -0.21 -0.21 0.21 -0.00 -0.00 0.05 0.09 0.33 -0.23 0.04 -0.22 -0.16 -0.17 -0.16 -0.26 -0.00 -0.00 -0.05 0.04 -0.21 0.16 0.09 0.32 0.22 -0.16 -0.15 0.26 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 -0.00 -0.00 -0.01 0.05 0.02 0.01 -0.05 -0.01 0.01 0.03 0.03 -0.00 -0.10 0.27 -0.17 0.09 -0.35 0.14 -0.36 -0.23 -0.21 -0.03 -0.03 0.00 -0.09 0.36 0.13 0.09 -0.28 -0.17 0.36 0.23 -0.22 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.07 0.11 -0.05 -0.09 -0.14 -0.01 0.00 0.00 0.12 0.09 0.14 -0.01 -0.07 -0.11 -0.05 -0.00 0.00 -0.56 -0.14 -0.22 -0.26 0.11 0.18 -0.31 -0.00 -0.00 -0.02 -0.02 -0.05 0.00 0.02 0.05 0.00 0.00 0.00 0.15 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 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 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.14 0.22 -0.26 -0.11 -0.18 -0.31 -0.05 -0.07 -0.12 -0.06 -0.09 0.12 0.06 0.10 -0.00 -0.06 -0.09 -0.12 -0.05 -0.07 0.12 0.08 0.12 0.00 0.24 0.36 0.16 0.22 0.35 -0.20 0.00 0.00 0.00 -0.01 -0.05 0.02 -0.01 -0.05 -0.02 0.06 0.09 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.00 -0.04 -0.03 -0.00 0.24 0.36 -0.16 0.23 0.35 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 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.17 0.13 -0.00 -0.15 -0.10 0.00 0.15 0.15 0.23 0.14 0.14 -0.23 -0.01 -0.02 0.00 -0.07 0.19 -0.15 0.04 -0.31 0.31 -0.28 -0.18 -0.03 -0.01 -0.02 -0.00 0.04 -0.31 -0.30 -0.07 0.19 0.15 -0.28 -0.18 0.03 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.05 0.08 0.21 0.06 0.08 -0.24 0.00 -0.00 0.43 -0.06 -0.08 -0.24 -0.05 -0.08 0.21 -0.00 0.00 -0.50 0.13 0.20 -0.09 0.12 0.19 0.01 0.00 0.00 0.02 0.04 0.07 -0.01 -0.04 -0.07 -0.01 -0.00 0.00 -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 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.14 -0.20 -0.09 -0.12 -0.19 0.01 0.17 0.26 0.10 -0.16 -0.25 0.07 0.08 0.12 0.00 -0.16 -0.25 -0.07 0.17 0.26 -0.10 0.10 0.15 -0.00 0.12 0.18 0.22 -0.14 -0.21 0.31 -0.00 -0.00 0.00 -0.01 0.04 -0.01 -0.01 0.04 0.01 -0.09 -0.14 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 0.01 -0.00 0.12 0.18 -0.22 -0.14 -0.21 -0.31 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.04 0.00 0.29 0.00 0.43 0.29 -0.00 -0.43 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.47 0.48 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.09 -0.04 0.00 -0.25 -0.01 -0.41 -0.26 -0.01 0.41 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.50 0.53 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -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 -0.10 0.39 0.01 0.59 -0.39 -0.00 0.58 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.04 -0.02 0.03 0.12 0.14 -0.20 -0.03 -0.00 0.32 -0.54 0.08 0.01 -0.04 -0.02 0.21 0.03 -0.01 -0.03 -0.12 0.15 -0.33 0.56 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 -0.00 0.00 -0.00 -0.00 0.00 0.00 -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 -0.04 0.02 -0.03 -0.12 -0.14 0.19 0.03 0.00 -0.33 0.57 -0.09 0.01 -0.04 -0.02 0.18 0.03 -0.00 -0.03 -0.11 0.14 -0.32 0.55 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 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.05 0.02 0.02 -0.07 -0.21 -0.27 0.52 0.11 0.01 0.11 -0.20 0.03 -0.05 0.03 -0.02 0.56 0.12 -0.02 -0.08 -0.22 0.29 0.12 -0.21 -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 -0.05 0.03 0.02 -0.08 -0.23 -0.29 0.55 0.12 0.02 0.13 -0.23 0.04 0.05 -0.03 0.02 -0.51 -0.11 0.02 0.07 0.21 -0.27 -0.12 0.22 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 -0.01 -0.00 -0.00 -0.01 -0.04 -0.04 -0.04 0.11 0.37 0.47 0.41 0.08 0.01 -0.03 0.02 -0.01 0.04 0.04 -0.04 -0.37 -0.07 0.01 -0.10 -0.33 0.43 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 0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 0.04 0.04 0.04 -0.10 -0.34 -0.43 -0.37 -0.07 -0.01 0.03 -0.03 0.01 0.04 0.04 -0.04 -0.40 -0.07 0.01 -0.11 -0.37 0.47 0.03 -0.03 -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 0.04 0.05 -0.00 -0.19 -0.30 0.61 -0.19 -0.30 -0.61 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 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 -0.01 0.01 0.01 0.02 -0.04 -0.06 0.00 0.01 0.01 -0.02 0.00 0.00 0.01 0.48 0.74 -0.00 -0.08 -0.13 0.28 -0.02 -0.04 -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 -0.08 -0.12 -0.28 -0.02 -0.04 0.07 -0.01 -0.01 0.03 -0.01 -0.02 -0.05 0.00 0.00 0.00 0.01 0.02 -0.05 0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.16 -0.24 0.54 -0.11 -0.16 -0.29 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.16 0.24 0.54 0.11 0.16 -0.29 0.01 0.01 -0.03 0.01 0.02 0.04 0.02 0.03 0.00 0.01 0.02 -0.04 0.01 0.01 0.03 -0.24 -0.36 -0.00 -0.13 -0.20 0.46 -0.11 -0.17 -0.30 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.13 -0.20 -0.46 -0.11 -0.17 0.31 0.02 0.03 -0.04 -0.01 -0.02 -0.03 -0.00 -0.00 0.00 0.01 0.01 -0.03 -0.02 -0.03 -0.04 0.00 0.00 -0.00 -0.09 -0.13 0.30 0.19 0.28 0.50 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.09 0.14 0.31 -0.19 -0.29 0.51 -0.02 -0.03 0.04 0.01 0.01 0.03 0.01 0.01 0.00 0.01 0.01 -0.03 -0.02 -0.03 -0.05 -0.08 -0.12 -0.00 -0.09 -0.14 0.32 0.19 0.28 0.50 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.09 -0.14 -0.31 0.18 0.28 -0.49 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.10 -0.18 -0.31 0.61 0.18 0.31 0.60 -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 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 6 6 6 6 6 1 1 1 5 1 1 7 7 6 1 1 6 1 1 1 6 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 6 6 6 1 1 1 5 1 1 7 7 6 1 1 6 1 1 1 6 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 11.00931 1.00783 1.00783 14.00307 14.00307 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 151.14065 1193.22126 2572.60531 2770.96798 0.99965 0.02645 -1.0E-5 -0.02645 0.99965 1.2E-4 1.0E-5 -1.2E-4 1.0 asymmetric 1 0.07259 0.03367 0.03126 1.51250 0.70152 0.65130 604265.4 11.60 31.86 67.47 69.27 95.03 100.40 162.72 269.46 281.00 285.69 405.78 477.42 533.31 574.25 621.32 646.99 655.09 708.51 956.95 961.24 1015.72 1033.92 1109.54 1270.80 1289.27 1338.90 1346.92 1434.08 1475.70 1498.47 1524.24 1525.05 1555.92 1568.80 1602.22 1604.39 1606.22 1637.33 1668.13 1676.05 1676.99 1683.72 1713.60 1771.98 1931.66 1960.06 1965.08 2019.91 2067.19 2095.73 2100.40 2116.67 2127.87 2130.59 2168.26 2205.74 2223.86 2411.82 2467.83 3488.52 3581.10 3607.49 4282.34 4292.77 4451.43 4454.54 4536.92 4538.05 4542.87 4633.91 4659.35 4664.48 4678.77 4684.21 4720.10 0.230153 0.244275 0.245219 0.184882 -448.067710 -448.053588 -448.052644 -448.112981 153.285 48.969 126.989 0.000 0.000 1.377 0.889 2.981 40.949 0.889 2.981 30.521 151.507 43.007 54.142 1 0.593 1.987 8.440 2 0.593 1.985 6.432 3 0.595 1.979 4.944 4 0.595 1.978 4.892 5 0.597 1.970 4.268 6 0.598 1.969 4.160 7 0.607 1.939 3.215 8 0.632 1.857 2.255 9 0.636 1.846 2.177 10 0.637 1.842 2.146 11 0.681 1.707 1.521 12 0.714 1.612 1.251 13 0.743 1.532 1.077 14 0.765 1.472 0.966 15 0.793 1.401 0.853 16 0.809 1.362 0.797 17 0.814 1.349 0.780 18 0.848 1.267 0.677 0.912223e-85 -85.039899 -195.811604 0.665006e+21 20.822826 47.946328 0.598187e-99 -99.223163 -228.469777 1 0.257085e+02 1.410077 3.246822 2 0.935310e+01 0.970956 2.235708 3 0.440984e+01 0.644423 1.483839 4 0.429457e+01 0.632920 1.457352 5 0.312415e+01 0.494732 1.139161 6 0.295570e+01 0.470660 1.083735 7 0.180975e+01 0.257619 0.593190 8 0.106971e+01 0.029266 0.067388 9 0.102276e+01 0.009774 0.022505 10 0.100474e+01 0.002052 0.004725 11 0.680974e+00 -0.166869 -0.384231 12 0.562456e+00 -0.249911 -0.575442 13 0.490942e+00 -0.308970 -0.711429 14 0.446851e+00 -0.349838 -0.805531 15 0.402899e+00 -0.394804 -0.909070 16 0.381452e+00 -0.418561 -0.963771 17 0.375009e+00 -0.425959 -0.980806 18 0.335985e+00 -0.473680 -1.090690 0.436075e+07 6.639561 15.288155 1 0.262134e+02 1.418523 3.266269 2 0.986646e+01 0.994161 2.289141 3 0.493810e+01 0.693560 1.596980 4 0.482358e+01 0.683370 1.573516 5 0.366391e+01 0.563944 1.298530 6 0.349769e+01 0.543781 1.252103 7 0.237755e+01 0.376130 0.866072 8 0.168080e+01 0.225515 0.519268 9 0.163844e+01 0.214430 0.493743 10 0.162227e+01 0.210124 0.483828 11 0.134482e+01 0.128665 0.296263 12 0.125257e+01 0.097801 0.225195 13 0.120073e+01 0.079446 0.182931 14 0.117058e+01 0.068401 0.157498 15 0.114213e+01 0.057715 0.132893 16 0.112889e+01 0.052652 0.121237 17 0.112501e+01 0.051155 0.117788 18 0.110240e+01 0.042339 0.097490 0.200000e+01 0.301030 0.693147 0.730341e+08 7.863526 18.106437 0.104402e+07 6.018708 13.858588 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8251 -5.9484 0.0038 7.6594 -83.8582 -76.8650 -61.1485 -9.3955 0.0047 0.0077 -9.9010 -2.9078 12.8088 -9.3955 0.0047 0.0077 -100.9726 -44.7112 -0.0244 -32.7923 -43.5053 0.0513 -7.7035 -7.9216 0.0395 -0.0340 -1977.1079 -723.9279 -449.1607 -136.6470 0.0761 -77.2236 0.0719 0.0730 -0.0338 -511.1322 -369.9335 -189.4411 0.0497 -0.0261 -26.1483 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -448.2978629 0.753717 0. 0.750009 4.32E-9 1.052E-5 0.2301525 0.2442748 -448.0535881 -448.0526439 -448.1129805 2.1673371,-11.6903286,9.5229915,-2.7466994,0.0004619,-0.0187618 C01 [X(C8H16B1N2)] 0.2808153 -3.0003066 -0.0025814 0.1276307 0.0490341 0.0622789 0.0094564 0.1622434 -0.2411065 -0.0325517 0.0135545 0.1070412 -0.0959669 0.0087557 -0.0366242 0.0146929 -0.1646611 0.2867293 -0.0651285 0.096804 -0.0559888 -0.1081899 -0.0328204 0.0000801 -0.0565204 0.1040902 0.0001773 0.0008979 0.0006779 0.1838318 -0.09368 0.0094325 0.0370546 0.0128483 -0.1651931 -0.2868469 0.0647077 -0.0978202 -0.0569421 0.1267346 0.0485676 -0.061641 0.0107832 0.163792 0.2413257 0.033019 -0.0141471 0.107372 0.1257836 0.0182802 0.0000098 0.0224092 -0.0266047 -0.0002015 0.0000051 -0.0001719 0.085634 0.1325968 0.0087311 0.002389 0.0140854 0.0562756 0.0390995 -0.0036332 0.0405587 0.0016187 0.1052599 0.0125022 0.0154218 0.0032411 0.0980204 -0.0427197 0.0014968 -0.0072475 0.0668196 0.3225201 0.1163228 -0.0002231 0.0194393 0.7170565 0.0011037 -0.0003433 0.0027727 0.3920186 -0.141052 -0.0966329 -0.1152906 -0.0013485 -0.2620117 -0.0286632 -0.1148746 -0.1409848 -0.3103383 -0.1428315 -0.0987339 0.1164052 -0.0021474 -0.2630705 0.0288518 0.1165339 0.140175 -0.3077636 -0.1962078 -0.114192 -0.0002112 -0.0472133 -0.4068506 -0.0009047 -0.0000744 -0.0001096 -0.2590896 -0.5035628 -0.3239713 0.0005214 -0.1791281 -0.7789379 0.0004644 0.0000659 0.0002081 -0.5579332 -0.3093606 0.0550564 0.0000955 0.269887 0.4552488 -0.0012149 -0.000892 -0.0018759 0.0137617 0.1539312 0.0491147 -0.0355258 -0.0008957 0.0157063 0.0191481 -0.0207281 0.0553683 -0.0489615 0.1547355 0.04983 0.0351033 -0.0001364 0.0157877 -0.0193435 0.020504 -0.0554872 -0.0482922 0.3811513 0.047878 0.0281124 -0.0320356 0.2663389 -0.1984404 -0.005215 -0.2901342 0.3939093 0.0549283 0.0264728 0.0237625 0.0572575 0.0126513 -0.0977232 0.0330939 -0.0144811 -0.0623566 -0.0173247 -0.1120018 0.0014579 -0.1000249 -0.0906028 0.0554852 -0.0348829 -0.014457 0.0503675 -0.1710306 0.1255516 -0.0949239 0.0396003 -0.0062399 0.0466946 0.030984 0.0662087 -0.038434 0.3804693 0.0472774 -0.0282752 -0.0318057 0.269974 0.1995658 0.0061191 0.2916622 0.3909352 -0.017717 -0.1121723 -0.000881 -0.1000243 -0.0907109 -0.0548979 0.0354214 0.0150191 0.0505702 0.0553405 0.0262715 -0.023593 0.0567403 0.0131428 0.0974038 -0.0332118 0.0141577 -0.0630308 -0.1700788 0.1269022 0.0940793 0.0397991 -0.0073667 -0.0471736 -0.0316767 -0.0664825 -0.0375558 -0.3918007 0.0432916 -0.0010911 -0.0364109 -0.242238 -0.0004991 -0.0013868 -0.0005583 -0.0656095 0.1325194 0.0085424 -0.0029608 0.0140186 0.0564408 -0.0390427 0.0033936 -0.0404161 0.001473 0.1052018 0.0127098 -0.0155304 0.0034328 0.0977191 0.0427284 -0.0016432 0.0072064 0.0669432 87.2810109|-1.0341847|137.2885949|0.042946|-0.0123216|116.1603381 0.000014257 0.000004624 -0.000035745 -0.000001180 -0.000004419 0.000000531 0.000000274 -0.000005388 -0.000000293 -0.000000326 -0.000003233 -0.000004352 0.000002923 -0.000001181 0.000028270 -0.000002217 -0.000000162 0.000000100 -0.000000275 0.000003651 0.000001528 0.000003062 -0.000016870 -0.000020036 -0.000002494 -0.000018139 -0.000000906 -0.000002074 0.000000250 0.000001173 -0.000002392 -0.000002694 -0.000002474 -0.000009818 0.000039056 0.000004304 0.000009312 0.000001934 -0.000007691 -0.000005824 0.000024172 0.000005549 0.000003221 -0.000014739 -0.000000268 0.000004201 -0.000016126 0.000000503 -0.000008806 0.000019335 0.000009238 -0.000000640 -0.000001333 -0.000002953 -0.000000224 -0.000002865 0.000003131 0.000004526 -0.000016057 0.000001147 -0.000012761 -0.000007919 -0.000006699 0.000000687 -0.000002743 -0.000002448 -0.000001785 -0.000001295 0.000002044 0.000003241 0.000013955 0.000006100 -0.000005190 0.000019792 0.000001457 0.000002876 0.000004297 -0.000001646 0.000007428 -0.000015902 0.000020435 134.90999999999997 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.258,1.0585,-1.1549;1.5205,-.3031,-1.1986;1.6622,-1.0009,-.0029;1.5243,-.3057,1.1948;1.2619,1.056,1.155;1.8737,-2.0721,-.0044;1.6226,-.8058,2.1588;1.1474,1.6586,2.0569;.7515,3.2872,.0028;1.2229,3.76,1.0301;1.2315,3.7644,-1.0186;1.1388,1.723,.001;-2.1728,-1.0526,-.0004;-1.836,.289,-.0048;-1.98,.8302,-.9426;-1.9791,.8363,.9295;-1.9959,-1.7956,1.2205;-2.3126,-1.1854,2.0783;-2.6129,-2.7074,1.2036;-.9415,-2.0985,1.388;-1.996,-1.8038,-1.2163;-2.6152,-2.714,-1.1946;-2.3101,-1.1982,-2.0784;-.9421,-2.1104,-1.3806;-.4767,3.3135,-.0025;1.6154,-.8011,-2.164;1.1402,1.663,-2.0551; Gaussian 16 16-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 75 C1[X(C8H16BN2)] 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 0 134.90999999999997 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.258,1.0585,-1.1549;1.5205,-.3031,-1.1986;1.6622,-1.0009,-.0029;1.5243,-.3057,1.1948;1.2619,1.056,1.155;1.8737,-2.0721,-.0044;1.6226,-.8058,2.1588;1.1474,1.6586,2.0569;.7515,3.2872,.0028;1.2229,3.76,1.0301;1.2315,3.7644,-1.0186;1.1388,1.723,.001;-2.1728,-1.0526,-.0004;-1.836,.289,-.0048;-1.98,.8302,-.9426;-1.9791,.8363,.9295;-1.9959,-1.7956,1.2205;-2.3126,-1.1854,2.0783;-2.6129,-2.7074,1.2036;-.9415,-2.0985,1.388;-1.996,-1.8038,-1.2163;-2.6152,-2.714,-1.1946;-2.3101,-1.1982,-2.0784;-.9421,-2.1104,-1.3806;-.4767,3.3135,-.0025;1.6154,-.8011,-2.164;1.1402,1.663,-2.0551; chk=41_TMA_p.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 12 12 12 12 12 1 1 1 11 1 1 14 14 12 1 1 12 1 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 3 1 1 2 2 0 1 1 0 1 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "41_TMA_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 636 A 565 A 565 833 636 42 41 606.3308115157 27 27 27 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 -0.0185675911 0.000000 1.387368 0.000000 2.394115 1.391643 0.000000 2.730038 2.393327 1.391626 0.000000 2.309914 2.730091 2.394170 1.387427 0.000000 3.391667 2.163352 1.091852 2.163331 3.391719 0.000000 3.819558 3.396285 2.170797 1.090414 2.145725 2.519090 0.000000 3.269245 3.819095 3.403069 2.178106 1.090691 4.323737 2.511904 0.000000 2.562024 3.863291 4.383787 3.863620 2.562468 5.475548 4.707433 2.651098 0.000000 3.474732 4.643758 4.891477 4.080252 2.707143 5.958798 4.720207 2.340045 1.225229 0.000000 2.709476 4.081744 4.891374 4.642294 3.472842 5.958680 5.579908 3.728244 1.225247 2.048708 0.000000 1.338615 2.385333 2.773786 2.385315 1.338575 3.865628 3.359331 2.056923 1.611428 2.283738 2.283695 0.000000 4.190459 3.954466 3.835401 3.956659 4.192660 4.172915 4.373545 4.754660 5.233158 5.979518 5.985779 4.321044 0.000000 3.389298 3.611293 3.728454 3.617239 3.395609 4.397281 4.223891 3.876439 3.960377 4.740902 4.745045 3.302447 1.383253 0.000000 3.252980 3.688311 4.183573 4.259029 3.867916 4.914731 5.027302 4.411759 3.793676 4.768056 4.350748 3.378599 2.114223 1.092284 0.000000 3.856563 4.251402 4.183832 3.694457 3.256255 4.916820 4.144870 3.423750 3.784472 4.337217 4.762012 3.371992 2.114329 1.092279 1.872119 0.000000 4.937201 4.521522 3.938283 3.822618 4.330039 4.068182 3.866976 4.744625 5.904766 6.423572 6.807570 4.867723 1.440081 2.423311 3.402054 2.648022 0.000000 5.313899 5.119446 4.490496 4.034377 4.318907 4.759041 3.954213 4.478813 5.805219 6.168907 6.830176 4.968553 2.087669 2.596233 3.646801 2.349080 1.099393 0.000000 5.893078 5.351283 4.758659 4.783813 5.401819 4.689609 4.740018 5.824920 6.978298 7.521378 7.848662 5.928811 2.093226 3.322970 4.185842 3.610334 1.101044 1.780956 0.000000 4.612038 3.996902 3.149412 3.054795 3.854925 3.140789 2.973169 4.350518 5.813046 6.255843 6.699813 4.566851 2.130189 2.905213 3.884292 3.146466 1.109763 1.786126 1.788396 0.000000 4.334104 3.823327 3.936942 4.522151 4.941154 4.063836 5.047858 5.708091 5.912102 6.809068 6.438942 4.873114 1.440086 2.423393 2.648204 3.402179 2.436756 3.367085 2.655786 2.825088 0.000000 5.406877 4.787072 4.759319 5.352023 5.896182 4.688099 5.731029 6.621802 6.984448 7.848113 7.536372 5.933730 2.093272 3.322703 3.609439 4.185793 2.656932 3.624951 2.398239 3.138426 1.101067 0.000000 4.321635 4.030952 4.486213 5.119864 5.319349 4.750668 5.794270 6.100504 5.815832 6.835885 6.188165 4.975215 2.087644 2.595461 2.348109 3.646464 3.367235 4.156806 3.625092 3.834020 1.099378 1.780941 0.000000 3.864392 3.060079 3.148310 3.996593 4.616637 3.134325 4.561442 5.512525 5.823820 6.705316 6.274505 4.575454 2.130358 2.906700 3.149054 3.885275 2.823985 3.833796 3.134662 2.768600 1.109794 1.788283 1.786172 0.000000 3.069544 4.301049 4.815485 4.305360 3.075415 5.876092 5.103538 3.101089 1.228485 2.038204 2.038049 2.267029 4.683975 3.315900 3.051313 3.043385 5.468660 5.285794 6.501431 5.607061 5.474279 6.505710 5.293995 5.615578 0.000000 2.145687 1.090410 2.170809 3.396279 3.819607 2.519114 4.322740 4.907619 4.706942 5.582090 4.722605 3.359355 4.369778 4.214531 4.132820 5.017130 5.048267 5.794299 5.731817 4.564831 3.865965 4.743088 3.946453 2.978121 5.096918 0.000000 1.090701 2.178043 3.403024 3.819051 3.269237 4.323695 4.907580 4.111979 2.650287 3.731322 2.344903 2.056951 4.751072 3.866445 3.415748 4.395663 5.703213 6.092648 6.618596 5.507969 4.749519 5.831081 4.482381 4.362356 3.090605 2.511847 0.000000 C8H16BN2(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 0 134.90999999999997 AuxInfo=1/0/N:3,2,4,1,5,9,12;14,17,21,13/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;1.3/rA:27nC3C3C3C3C3HHHB4HHNNC3HHCHHHCHHHHHH/rB:s1;s2;s3;s4;s3;s4;s5;;s9;s9;s1s5s9;;s13;s14;s14;s13;s17;s17;s17;s13;s21;s21;s21;s9;s2;s1;/rC:1.6137,-.1753,-1.155;.8487,-1.332,-1.1967;.4623,-1.928,0;.8505,-1.3331,1.1966;1.6156,-.1765,1.1549;-.1361,-2.8413,0;.5712,-1.7577,2.1614;1.9557,.3355,2.0559;2.8115,1.7732,-.0006;3.4795,1.7827,1.0265;3.4879,1.7769,-1.0222;1.9939,.3845,-.0001;-2.3142,.718,-.0003;-1.135,1.441,-.0062;-.8596,1.9271,-.9448;-.854,1.9336,.9273;-2.7072,.0651,1.2216;-2.5062,.7239,2.0785;-3.7859,-.1547,1.2055;-2.1656,-.8887,1.3903;-2.7138,.0558,-1.2151;-3.793,-.1613,-1.1927;-2.5149,.707,-2.0783;-2.1754,-.9008,-1.3782;1.9522,2.6511,-.0067;.5678,-1.7556,-2.1614;1.9522,.3377,-2.0561; 1.5124950 0.7015228 0.6513035 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 632 632 632 632 632 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -448.552672535531 -448.609026663218 -0.056354127687 -448.783766959525 -0.174740296307 -448.784182489703 -0.000415530178 -448.784222328337 -0.000039838634 -448.784230918044 -0.000008589707 -448.784231547951 -0.000000629906 -448.784231711361 -0.000000163410 -448.784231764885 -0.000000053525 -448.784231782806 -0.000000017920 -448.784231785830 -0.000000003025 -448.784231786237 -0.000000000406 -448.784231786361 -0.000000000124 -448.784231786363 -0.000000000002 -448.784231786369 -0.000000000005 -448.784231786 15 0.7547 4.461038791012e+02 -2.252005745240e+03 7.508053904277e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572041154 LenY= 1571636022 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. 0.7547 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 C C C C C H H H B H H N N C H H C H H H C H H H H H H 13 13 13 13 13 1 1 1 11 1 1 14 14 13 1 1 13 1 1 1 13 1 1 1 1 1 1 0.00140 0.00221 0.00219 0.00216 0.00136 -0.00006 0.00000 0.00004 0.00015 0.00002 0.00002 0.00580 0.03827 0.09284 -0.00663 -0.00664 -0.00024 0.00140 0.00061 0.00579 -0.00022 0.00061 0.00139 0.00579 0.00005 0.00000 0.00004 1.56989 2.47921 2.46052 2.43303 1.53401 -0.25244 0.01235 0.18295 0.21036 0.10647 0.11001 1.87487 12.36399 104.37381 -29.64859 -29.69451 -0.27120 6.26185 2.70573 25.87238 -0.24928 2.74109 6.20686 25.88843 0.22595 0.00609 0.19134 0.56018 0.88464 0.87797 0.86816 0.54737 -0.09008 0.00441 0.06528 0.07506 0.03799 0.03925 0.66900 4.41178 37.24317 -10.57935 -10.59574 -0.09677 2.23438 0.96547 9.23191 -0.08895 0.97809 2.21476 9.23764 0.08063 0.00217 0.06828 0.52366 0.82698 0.82074 0.81157 0.51169 -0.08420 0.00412 0.06103 0.07017 0.03551 0.03669 0.62539 4.12418 34.81536 -9.88971 -9.90502 -0.09046 2.08873 0.90253 8.63010 -0.08315 0.91433 2.07039 8.63545 0.07537 0.00203 0.06383 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 0.004056 0.000123 0.003140 0.000084 0.004022 -0.001534 -0.000968 0.002151 0.004292 0.002325 0.002328 0.025362 0.222130 0.171727 -0.022653 -0.022296 -0.001414 -0.003040 0.002984 -0.003845 -0.001308 0.003066 -0.002981 -0.003814 0.004685 -0.000984 0.002179 -0.002366 0.002735 0.003916 0.002673 -0.002359 0.003979 0.000991 -0.002316 -0.001763 -0.001156 -0.001155 -0.008725 0.129005 0.264434 -0.006723 -0.006195 -0.009185 -0.006652 -0.001977 0.003082 -0.009047 -0.001927 -0.006604 0.003209 -0.000948 0.001009 -0.002330 -0.001690 -0.002858 -0.007057 -0.002757 -0.001663 -0.002445 -0.000023 0.000165 -0.002529 -0.001169 -0.001173 -0.016638 -0.351135 -0.436161 0.029376 0.028491 0.010599 0.009693 -0.001007 0.000763 0.010355 -0.001138 0.009585 0.000605 -0.003737 -0.000025 0.000151 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 -0.003152 -0.005326 -0.008750 -0.005196 -0.003146 -0.001101 -0.001799 -0.001166 0.001255 0.000632 0.000627 -0.017150 -0.518752 -0.661283 -0.016047 -0.015619 0.008629 0.001125 0.005141 0.004254 0.008753 0.005211 0.001191 0.004315 0.004111 -0.001810 -0.001176 -0.003707 -0.002063 0.000005 0.002059 0.003712 -0.000000 0.001370 0.003445 0.000010 0.000930 -0.000916 0.000037 0.000423 0.000471 -0.029577 0.029987 -0.010253 -0.006487 -0.007079 -0.002408 0.010243 0.007026 0.006537 0.002400 -0.000002 -0.001374 -0.003469 0.002295 0.002783 -0.000017 -0.002781 -0.002298 -0.000008 -0.002654 -0.000915 0.000000 0.000214 -0.000210 -0.000012 -0.000431 -0.000453 -0.037655 0.037999 -0.009263 -0.002999 -0.004394 -0.007996 0.009395 0.004365 0.003124 0.007941 -0.000003 0.002674 0.000920 -0.0114 0.749 -0.6625 0.5653 0.5513 0.6136 0.8248 -0.3675 -0.4296 -0.0043 -0.003 0.0074 -0.583 -0.408 0.992 -0.208 -0.146 0.354 -0.195 -0.136 0.331 1 C 13 0.578 0.6502 -0.4931 0.5677 0.1136 0.8154 -0.5862 0.7512 0.3035 -0.0041 -0.0039 0.008 -0.551 -0.524 1.076 -0.197 -0.187 0.384 -0.184 -0.175 0.359 2 C 13 0.0027 0.0037 1.0 0.7226 0.6913 -0.0045 -0.6913 0.7226 -8.0E-4 -0.0071 -0.0052 0.0123 -0.947 -0.702 1.649 -0.338 -0.25 0.588 -0.316 -0.234 0.55 3 C 13 0.5792 0.6522 0.4891 -0.5692 -0.106 0.8153 -0.5836 0.7506 -0.3098 -0.004 -0.0038 0.0079 -0.54 -0.514 1.055 -0.193 -0.184 0.376 -0.18 -0.172 0.352 4 C 13 -0.0107 0.7508 0.6604 -0.5673 -0.5485 0.6143 0.8234 -0.3681 0.4318 -0.0043 -0.003 0.0074 -0.582 -0.408 0.99 -0.208 -0.146 0.353 -0.194 -0.136 0.33 5 C 13 0.0021 0.0016 1.0 0.982 0.1889 -0.0023 -0.1889 0.982 -0.0012 -0.0024 -0.0017 0.0042 -1.305 -0.932 2.236 -0.465 -0.332 0.798 -0.435 -0.311 0.746 6 H 1 0.2603 0.695 0.6703 0.8778 0.1187 -0.464 -0.402 0.7092 -0.5792 -0.0022 -0.0019 0.0042 -1.196 -1.033 2.229 -0.427 -0.369 0.795 -0.399 -0.345 0.744 7 H 1 0.0638 0.9688 0.2395 -0.619 -0.1498 0.771 0.7828 -0.1975 0.5901 -0.0026 -0.0024 0.005 -1.397 -1.293 2.69 -0.499 -0.461 0.96 -0.466 -0.431 0.897 8 H 1 -0.002 0.0029 1.0 -0.1952 0.9808 -0.0032 0.9808 0.1952 0.0013 -0.0025 -0.002 0.0045 -0.433 -0.345 0.778 -0.155 -0.123 0.277 -0.144 -0.115 0.259 9 B 11 -0.1737 -0.3337 0.9265 -0.239 0.927 0.289 0.9554 0.1712 0.2408 -0.0014 -0.0013 0.0027 -0.758 -0.668 1.426 -0.27 -0.238 0.509 -0.253 -0.223 0.476 10 H 1 0.171 0.3329 0.9273 -0.2365 0.9275 -0.2894 0.9565 0.1699 -0.2374 -0.0014 -0.0012 0.0027 -0.756 -0.667 1.423 -0.27 -0.238 0.508 -0.252 -0.222 0.475 11 H 1 -0.0025 -0.0039 1.0 0.3841 0.9233 0.0046 0.9233 -0.3841 8.0E-4 -0.0166 -0.0159 0.0325 -0.642 -0.612 1.253 -0.229 -0.218 0.447 -0.214 -0.204 0.418 12 N 14 0.0033 0.0045 1.0 0.6748 0.738 -0.0056 0.738 -0.6748 6.0E-4 -0.3511 -0.3453 0.6964 -13.543 -13.316 26.859 -4.832 -4.752 9.584 -4.517 -4.442 8.959 13 N 14 0.7314 0.6819 -0.0041 0.0027 0.0032 1.0 -0.6819 0.7314 -5.0E-4 -0.4448 -0.4362 0.881 -59.691 -58.529 118.22 -21.299 -20.884 42.184 -19.911 -19.523 39.434 14 C 13 0.6711 0.5682 0.4762 0.7051 -0.6877 -0.173 -0.2292 -0.4519 0.8621 -0.0572 3.0E-4 0.057 -30.536 0.136 30.399 -10.896 0.049 10.847 -10.186 0.046 10.14 15 H 1 0.6681 0.565 -0.4842 0.7062 -0.6864 0.1737 0.2342 0.458 0.8576 -0.0572 3.0E-4 0.057 -30.536 0.138 30.398 -10.896 0.049 10.847 -10.186 0.046 10.14 16 H 1 -0.454 0.8805 0.1364 0.7421 0.2889 0.6048 -0.4931 -0.3758 0.7846 -0.0151 -0.0064 0.0215 -2.022 -0.86 2.882 -0.722 -0.307 1.028 -0.675 -0.287 0.961 17 C 13 0.0167 0.9833 0.1811 0.9244 -0.0842 0.3719 -0.381 -0.1613 0.9104 -0.0072 -0.0058 0.0129 -3.834 -3.069 6.903 -1.368 -1.095 2.463 -1.279 -1.024 2.303 18 H 1 0.4797 0.2678 0.8356 -0.5174 0.8555 0.0229 0.7087 0.4433 -0.5489 -0.0065 -0.0052 0.0117 -3.457 -2.777 6.233 -1.233 -0.991 2.224 -1.153 -0.926 2.079 19 H 1 -0.5236 0.6621 0.5362 0.7978 0.1601 0.5812 0.299 0.7321 -0.6121 -0.0068 -0.0047 0.0115 -3.606 -2.532 6.138 -1.287 -0.903 2.19 -1.203 -0.845 2.047 20 H 1 -0.4533 0.8799 -0.1425 0.7401 0.2825 -0.6103 0.4968 0.3821 0.7792 -0.0151 -0.0064 0.0215 -2.023 -0.861 2.884 -0.722 -0.307 1.029 -0.675 -0.287 0.962 21 C 13 -0.4763 -0.2603 0.8399 -0.5161 0.8561 -0.0273 0.7119 0.4464 0.5421 -0.0065 -0.0052 0.0117 -3.455 -2.778 6.234 -1.233 -0.991 2.224 -1.152 -0.927 2.079 22 H 1 0.0159 0.9818 -0.1891 0.9227 -0.0872 -0.3755 0.3851 0.1685 0.9073 -0.0072 -0.0058 0.0129 -3.834 -3.07 6.904 -1.368 -1.095 2.464 -1.279 -1.024 2.303 23 H 1 -0.5269 0.6577 -0.5383 0.7943 0.1555 -0.5873 0.3026 0.737 0.6043 -0.0067 -0.0047 0.0115 -3.6 -2.531 6.131 -1.285 -0.903 2.188 -1.201 -0.844 2.045 24 H 1 -8.0E-4 0.0021 1.0 -0.4663 0.8846 -0.0023 0.8846 0.4663 -3.0E-4 -0.0037 -0.0031 0.0069 -1.994 -1.662 3.656 -0.711 -0.593 1.305 -0.665 -0.554 1.22 25 H 1 0.2679 0.6949 -0.6674 0.8762 0.1124 0.4687 -0.4007 0.7103 0.5787 -0.0023 -0.002 0.0042 -1.204 -1.041 2.245 -0.43 -0.371 0.801 -0.402 -0.347 0.749 26 H 1 PT3403.400S 2024-07-16T20:13:58.000 -14.50576 -14.46091 -10.35629 -10.35627 -10.33839 -10.32769 -10.32767 -10.31860 -10.31856 -10.28778 -6.76736 -1.09933 -1.05181 -0.94235 -0.89770 -0.82405 -0.80639 -0.76508 -0.76063 -0.68220 -0.67308 -0.60861 -0.59088 -0.58235 -0.57729 -0.57154 -0.56264 -0.54701 -0.53522 -0.49189 -0.49150 -0.47863 -0.47661 -0.46878 -0.46024 -0.42115 -0.41981 -0.38792 -0.37164 -0.34901 -0.33188 -0.21991 -0.00275 0.02126 0.08781 0.12070 0.12219 0.13377 0.15261 0.15657 0.15896 0.16438 0.16756 0.17170 0.17661 0.18019 0.18673 0.19614 0.19797 0.20509 0.22339 0.22672 0.22997 0.24354 0.24556 0.24907 0.26090 0.27153 0.28651 0.28820 0.29081 0.29120 0.29741 0.30317 0.30752 0.31867 0.32884 0.33976 0.36131 0.36177 0.37347 0.37797 0.38351 0.39242 0.39263 0.40020 0.40613 0.41282 0.41722 0.43658 0.43911 0.45649 0.45947 0.46473 0.46718 0.47752 0.48615 0.49269 0.49731 0.50731 0.51786 0.52084 0.52653 0.53459 0.53617 0.53645 0.54547 0.54630 0.55138 0.56066 0.57333 0.57462 0.58160 0.59009 0.59851 0.60403 0.61519 0.63143 0.64328 0.65835 0.66348 0.67446 0.69174 0.69719 0.69918 0.70049 0.70959 0.72162 0.74365 0.75808 0.77365 0.77420 0.78027 0.78394 0.80458 0.80578 0.81232 0.83395 0.83504 0.84879 0.86850 0.87674 0.88670 0.88806 0.89914 0.89995 0.91788 0.92441 0.94518 0.94529 0.95156 0.96151 0.96795 0.96839 0.99717 1.00412 1.01157 1.01941 1.02571 1.03538 1.04499 1.05419 1.05767 1.06936 1.09515 1.10144 1.10242 1.11892 1.12689 1.14518 1.15079 1.15103 1.16707 1.17568 1.17672 1.19348 1.19907 1.22179 1.22569 1.24554 1.24694 1.24783 1.26448 1.26473 1.28323 1.29961 1.30584 1.32092 1.32952 1.33595 1.34195 1.35646 1.35716 1.37660 1.37763 1.39113 1.39211 1.39698 1.40277 1.41632 1.42819 1.44422 1.44771 1.45949 1.46365 1.47487 1.47536 1.47867 1.49940 1.50595 1.50866 1.52758 1.53759 1.54112 1.55583 1.55945 1.58051 1.58410 1.58717 1.60425 1.62716 1.62781 1.63640 1.63721 1.64335 1.67963 1.68298 1.69781 1.70627 1.72562 1.72938 1.73482 1.76561 1.76644 1.78721 1.80059 1.80929 1.82806 1.83118 1.84268 1.85003 1.85960 1.88878 1.90345 1.91414 1.92715 1.92914 1.94224 1.95760 1.98513 1.99845 2.03340 2.03590 2.05573 2.09073 2.09413 2.12596 2.15905 2.16414 2.18802 2.20104 2.23142 2.23150 2.24424 2.26567 2.29842 2.31002 2.31257 2.34269 2.34422 2.36958 2.37531 2.38546 2.41460 2.43131 2.43509 2.46406 2.49152 2.49279 2.52599 2.55248 2.55748 2.59067 2.60703 2.60733 2.62679 2.63444 2.67087 2.68193 2.69628 2.69876 2.69965 2.72809 2.72967 2.74716 2.75174 2.77416 2.80784 2.80937 2.82612 2.84325 2.85672 2.87376 2.88073 2.88676 2.89606 2.89830 2.90678 2.91277 2.93822 2.94307 2.95664 2.97272 2.97406 2.98829 2.99744 3.00990 3.01751 3.03102 3.03635 3.05039 3.06337 3.06379 3.09171 3.09189 3.10396 3.11002 3.12174 3.12476 3.14252 3.15467 3.15671 3.17087 3.17984 3.19472 3.19981 3.20144 3.20617 3.21046 3.22301 3.22960 3.24577 3.25722 3.27209 3.27935 3.27995 3.30905 3.32591 3.33793 3.34368 3.34882 3.35698 3.37697 3.39593 3.39938 3.40854 3.40962 3.43567 3.44934 3.45177 3.45723 3.46285 3.47640 3.48519 3.48608 3.48712 3.49440 3.52525 3.52817 3.53563 3.53844 3.54676 3.54842 3.56756 3.57529 3.58316 3.59387 3.61446 3.63107 3.64767 3.65798 3.68292 3.68713 3.69333 3.70651 3.72326 3.72584 3.73728 3.74562 3.74626 3.76400 3.76983 3.78587 3.81008 3.83130 3.84232 3.84767 3.86023 3.87345 3.87635 3.88688 3.89586 3.90092 3.91111 3.91163 3.92975 3.94577 3.95380 3.95676 3.97255 3.98206 3.99018 4.00263 4.00847 4.01694 4.04621 4.05888 4.06447 4.07070 4.07657 4.07768 4.09487 4.10697 4.11386 4.11763 4.11922 4.12448 4.14075 4.15589 4.18994 4.19656 4.20234 4.20343 4.21556 4.21903 4.22827 4.24058 4.24457 4.26422 4.27833 4.29069 4.30363 4.30376 4.30758 4.31431 4.33001 4.34497 4.35023 4.36777 4.36920 4.38750 4.39925 4.41344 4.42097 4.43433 4.45163 4.45985 4.47338 4.48797 4.48865 4.51719 4.56878 4.57447 4.60651 4.61324 4.64604 4.65289 4.68226 4.68556 4.68615 4.69535 4.71667 4.73761 4.74435 4.75848 4.76100 4.77660 4.78221 4.78971 4.80573 4.82500 4.85083 4.89618 4.90242 4.92147 4.92660 4.95717 4.97104 4.99672 5.00520 5.02082 5.02327 5.02963 5.03895 5.06953 5.07638 5.07935 5.08908 5.09228 5.09776 5.12862 5.13692 5.14470 5.18017 5.20119 5.20536 5.20824 5.21279 5.24652 5.25310 5.25545 5.27673 5.28810 5.29301 5.32193 5.33201 5.35295 5.36313 5.36964 5.37616 5.39374 5.40637 5.42972 5.43359 5.44716 5.47045 5.48274 5.50758 5.51007 5.53425 5.56632 5.56732 5.60663 5.61828 5.64285 5.67473 5.70583 5.70992 5.72775 5.75029 5.75123 5.76480 5.79716 5.80869 6.01015 6.03819 6.07190 6.08875 6.10674 6.19894 6.20578 6.22432 6.29990 6.80736 16.04338 23.07171 23.24046 23.26631 23.49026 23.51840 23.66593 23.72448 23.86192 32.93183 32.98472 -14.50554 -14.45594 -10.35629 -10.35627 -10.33830 -10.32766 -10.32763 -10.31875 -10.31870 -10.27877 -6.76736 -1.09894 -1.03981 -0.94207 -0.89763 -0.82278 -0.79260 -0.76495 -0.76044 -0.67365 -0.66668 -0.60845 -0.59080 -0.58204 -0.57296 -0.56225 -0.55341 -0.54697 -0.53266 -0.49183 -0.48996 -0.47852 -0.47283 -0.46745 -0.45286 -0.42097 -0.41886 -0.37180 -0.34900 -0.34346 -0.33152 -0.00282 0.02106 0.04646 0.08974 0.12095 0.12200 0.13439 0.15319 0.15726 0.16069 0.16472 0.16796 0.17351 0.17687 0.18150 0.18718 0.19844 0.20042 0.20522 0.22327 0.22902 0.23099 0.24346 0.24585 0.24990 0.26182 0.27182 0.28695 0.28939 0.29081 0.29553 0.29732 0.30397 0.30813 0.31952 0.33128 0.34006 0.36177 0.36246 0.37818 0.37869 0.38436 0.39285 0.39569 0.40018 0.40853 0.41548 0.41711 0.43919 0.44250 0.45692 0.46387 0.46694 0.46708 0.47765 0.48731 0.49335 0.49739 0.50881 0.51766 0.52064 0.52697 0.53462 0.53629 0.53762 0.54623 0.54817 0.55241 0.56122 0.57517 0.57823 0.58458 0.59073 0.60253 0.60810 0.61983 0.63178 0.64639 0.65852 0.66403 0.67474 0.69205 0.69705 0.70056 0.70272 0.70957 0.72172 0.74463 0.75833 0.77400 0.77773 0.78293 0.78397 0.80453 0.80683 0.81286 0.83428 0.83510 0.85001 0.86976 0.87662 0.88935 0.88961 0.89899 0.90344 0.91974 0.92513 0.94510 0.94617 0.95270 0.96140 0.96849 0.97185 0.99776 1.00452 1.01398 1.02105 1.02613 1.03558 1.04565 1.05507 1.05824 1.07093 1.09603 1.10260 1.10400 1.11949 1.12883 1.14550 1.15165 1.15412 1.16917 1.17585 1.17767 1.19366 1.20197 1.22214 1.22740 1.24662 1.24992 1.25047 1.26485 1.26545 1.28398 1.30128 1.31012 1.32651 1.33264 1.33705 1.34256 1.35766 1.35865 1.37711 1.37862 1.39187 1.39313 1.39821 1.40309 1.41749 1.42920 1.44440 1.44797 1.46136 1.46513 1.47572 1.47671 1.48001 1.50082 1.50638 1.51020 1.53464 1.54059 1.54157 1.55600 1.56081 1.58149 1.58449 1.58729 1.60547 1.62766 1.62831 1.63721 1.64396 1.64628 1.68057 1.68380 1.70313 1.70644 1.72609 1.73250 1.73555 1.76637 1.76667 1.78998 1.80467 1.81087 1.82907 1.83657 1.84281 1.85997 1.86131 1.89029 1.90883 1.91868 1.92841 1.92925 1.95073 1.96656 1.98912 1.99853 2.03772 2.03951 2.05808 2.09434 2.09801 2.12934 2.16027 2.16443 2.19091 2.20109 2.23215 2.23301 2.24435 2.26708 2.29918 2.31006 2.31343 2.34297 2.34455 2.37018 2.37777 2.39148 2.41487 2.43152 2.43559 2.46408 2.49203 2.49311 2.52732 2.55430 2.56266 2.59492 2.60784 2.61038 2.62742 2.63774 2.67365 2.68549 2.69945 2.70091 2.70416 2.72835 2.73163 2.74962 2.75424 2.77515 2.80956 2.81295 2.82804 2.84338 2.85800 2.87632 2.88142 2.88973 2.89781 2.90272 2.90816 2.91442 2.93851 2.95478 2.96239 2.97362 2.97706 2.99083 3.00063 3.02046 3.02163 3.03369 3.04398 3.05569 3.06651 3.06902 3.09277 3.09707 3.10632 3.11025 3.12318 3.12837 3.14317 3.15546 3.15996 3.17342 3.18383 3.19652 3.20204 3.20232 3.20884 3.21253 3.22515 3.23123 3.24714 3.26045 3.27655 3.28031 3.28472 3.31665 3.32681 3.34018 3.34423 3.35203 3.35890 3.37788 3.39624 3.39995 3.41131 3.41459 3.43829 3.45016 3.45238 3.45944 3.47516 3.48053 3.48530 3.48689 3.48844 3.49801 3.52728 3.52919 3.53767 3.54310 3.54879 3.54928 3.56883 3.58350 3.58420 3.59535 3.61607 3.63683 3.64838 3.65895 3.68360 3.69136 3.69648 3.71144 3.72453 3.72638 3.73771 3.74730 3.75079 3.76481 3.76995 3.78960 3.81205 3.83563 3.84986 3.85122 3.86057 3.87462 3.88000 3.88847 3.89856 3.90201 3.91311 3.91392 3.92990 3.94826 3.95634 3.95744 3.97390 3.98220 3.99466 4.00290 4.00946 4.01771 4.04882 4.06115 4.06504 4.07122 4.07787 4.07923 4.09649 4.10737 4.11499 4.11849 4.11961 4.12498 4.14435 4.15686 4.19011 4.19979 4.20380 4.20460 4.21846 4.22047 4.22881 4.24071 4.24573 4.26637 4.27948 4.29135 4.30369 4.30420 4.30809 4.31564 4.33020 4.34716 4.35174 4.36841 4.37103 4.38776 4.40173 4.41450 4.42111 4.43450 4.45254 4.46033 4.47364 4.48879 4.49189 4.51760 4.57196 4.57477 4.60677 4.61361 4.64660 4.65482 4.68482 4.68606 4.68639 4.69612 4.72062 4.74044 4.74948 4.75940 4.76324 4.77713 4.78931 4.78992 4.80577 4.82522 4.85092 4.89760 4.90283 4.92531 4.93293 4.95781 4.97161 4.99894 5.01192 5.02255 5.02856 5.03707 5.03933 5.07184 5.07787 5.08010 5.08969 5.09757 5.10027 5.13688 5.13817 5.14861 5.18041 5.20143 5.20684 5.21202 5.21661 5.24693 5.25319 5.25727 5.27896 5.29001 5.29525 5.32810 5.33324 5.35359 5.36467 5.36993 5.37827 5.40019 5.41097 5.43022 5.43582 5.45169 5.47657 5.48292 5.50778 5.51296 5.54228 5.56687 5.57260 5.60975 5.62295 5.64906 5.68191 5.70897 5.71175 5.73490 5.75186 5.75203 5.76496 5.80169 5.80876 6.01729 6.04275 6.07254 6.09313 6.10698 6.20554 6.20584 6.22444 6.30001 6.80742 16.04338 23.07182 23.24049 23.26644 23.50448 23.51839 23.66596 23.72433 23.86197 32.93215 32.99027 2-A. -4.7511 -5.8622 0.0043 7.5457 -84.1595 -77.4399 -61.5574 -8.9591 0.0063 0.0088 -9.7739 -3.0543 12.8282 -8.9591 0.0063 0.0088 -100.5519 -46.9755 -0.0278 -31.9136 -42.5585 0.0600 -7.6133 -8.2962 0.0466 -0.0347 -1992.6780 -740.4661 -455.9482 -135.1422 0.0879 -75.7331 0.0972 0.0849 -0.0407 -516.9295 -376.7564 -192.5475 0.0557 -0.0261 -27.5402 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 NSF 2024-07-16T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-448.7842318 S2=0.754674 S2-1=0. S2A=0.750014 RMSD=5.223e-09 Dipole=0.2778873,-2.9556783,-0.0023162 Quadrupole=1.8378434,-11.3752678,9.5374245,-2.638188,0.0011765,-0.0170384 PG=C01 [X(C8H16B1N2)] 0 1.2579619468 1.0584924847 -1.1549255657 0 1.5204853533 -0.3031122267 -1.1985673553 0 1.6622400092 -1.0009143937 -0.0028879222 0 1.5243362298 -0.3057474999 1.1947553882 0 1.2618607441 1.0560443971 1.1549840728 0 1.8736524015 -2.0721018741 -0.0043987155 0 1.6225762431 -0.8057978017 2.1587586176 0 1.147353445 1.658637113 2.056858633 0 0.7515065896 3.2872226865 0.0027572375 0 1.2229375078 3.7600242477 1.030082139 0 1.2314524333 3.764406581 -1.0186034466 0 1.1388478414 1.7230410271 0.0009621523 0 -2.1728120407 -1.0526268344 -0.0004075005 0 -1.8359787562 0.2889812617 -0.0048282478 0 -1.9800432007 0.8302075554 -0.9425931764 0 -1.979139512 0.8363205543 0.9295157756 0 -1.9958958024 -1.795616963 1.2204526443 0 -2.312556134 -1.1853622161 2.0783454368 0 -2.6129396143 -2.7073587514 1.2036456283 0 -0.9415022714 -2.0985308833 1.3879963898 0 -1.9959835663 -1.8037664845 -1.2162896015 0 -2.6151947584 -2.7139609682 -1.1945834104 0 -2.310071494 -1.1982273068 -2.0784397923 0 -0.9421337616 -2.1104479602 -1.3805778922 0 -0.4766874688 3.3134669912 -0.0024566723 0 1.6154156299 -0.8010832885 -2.163972986 0 1.1402270059 1.6630025531 -2.0551118306