Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 3-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 76 76 347 (5D, 7F) def2SVP 87 87 C1[X(C15H11BIN3)] C1[X(C15H11BIN3)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 359.8960699999999 0 1 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,31,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2,19.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2I/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.8794,1.2023,0;-4.6037,0,.0001;-3.8794,-1.2023,.0001;-2.5053,-1.1906,-.0001;-2.5053,1.1906,-.0001;-4.3902,2.1663,0;-5.6941,0,.0003;-4.3902,-2.1663,0;-1.8869,-2.0917,-.0001;-1.8869,2.0917,-.0001;-1.799,0,-.0001;.6046,-1.2378,-.0001;.6046,1.2378,-.0001;1.9354,-.7384,0;1.9354,.7384,0;1.3557,-3.3973,.0001;2.9965,-1.633,.0001;1.3557,3.3973,.0001;2.9965,1.633,.0001;2.6933,-2.9969,0;1.1062,-4.4639,-.0002;4.0351,-1.2919,0;2.6933,2.9969,0;1.1062,4.4639,-.0002;4.0351,1.2919,0;3.4854,-3.7478,-.0001;3.4854,3.7478,-.0001;-.3567,0,-.0003;.3275,2.5479,.0001;.3275,-2.5479,.0001;-.4536,0,-2.2082; /usr/local/CompChem/Gaussian/g16/g16 Output=23_I_p.log chk=23_I_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 28 29 30 31 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 126.9004000 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 1.4036 1.3741 1.091 1.4036 1.0905 1.3741 1.091 1.0929 1.3844 1.0929 1.3844 1.4423 1.4214 1.5673 1.3391 1.4214 1.5673 1.3391 1.4768 1.3879 1.3879 1.3962 1.0954 1.3336 1.3972 1.0932 1.3962 1.0954 1.3336 1.3972 1.0932 1.0915 1.0915 2.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 30 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 31 13 31 31 18 16 120.5761 121.0197 118.4042 117.8732 121.0635 121.0634 120.5761 121.0198 118.4041 123.9732 121.165 114.8619 123.9732 121.165 114.8618 118.6447 120.6776 120.6777 107.2648 122.5131 130.2221 107.2648 122.5131 130.2221 110.5699 119.2971 130.133 110.5699 119.2972 130.1329 119.8333 123.7736 116.3931 117.5992 121.687 120.7138 119.8333 123.7735 116.3932 117.5991 121.687 120.7138 119.1994 119.8671 120.9335 119.1995 119.8671 120.9335 127.8347 127.8347 87.497 104.3306 91.5481 91.5481 117.6176 117.6176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 30 30 14 14 14 30 30 30 14 28 28 28 29 29 15 15 15 29 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 24 15 15 25 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 15 15 15 15 28 28 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 23 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 16 14 19 14 19 11 12 31 11 12 31 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 13 18 27 18 27 -0.0003 179.9903 179.996 -0.0134 179.9973 -0.0002 0.0009 -179.9966 0.0003 -179.996 -179.9903 0.0135 -179.9973 0.0002 -0.0009 179.9966 -0.0007 -179.9942 179.997 0.0035 0.0007 179.9942 -179.997 -0.0035 -0.0198 -179.9865 89.9969 179.9869 0.0202 -89.9965 0.0057 -179.9963 -179.9882 0.0099 -179.9816 -0.0087 91.9855 0.0116 179.9845 -88.0213 -0.0129 179.9948 -0.0058 179.9963 179.9881 -0.0099 179.9816 0.0088 -91.9855 -0.0116 -179.9845 88.0213 0.0129 -179.9948 0.0 179.9977 -179.9977 0.0 0.0024 179.9928 180.0 -0.0097 -0.0023 -179.9929 -179.9999 0.0096 179.9826 -0.0141 0.008 -179.9888 0.004 -179.9715 -0.0107 179.986 179.9988 -0.0045 -179.9825 0.0141 -0.008 179.9887 -0.0039 179.9714 0.0106 -179.986 -179.9987 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 368 A 347 A 619 368 1706.9481597077 31 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 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00870 0.01149 0.01561 0.01661 0.01678 0.01687 0.01788 0.01934 0.02010 0.02050 0.02128 0.02128 0.02132 0.02138 0.02173 0.02176 0.02192 0.02194 0.02210 0.02211 0.02278 0.02281 0.02286 0.02368 0.02431 0.02500 0.03309 0.07565 0.08089 0.09856 0.14035 0.15892 0.15965 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16012 0.16228 0.19745 0.21841 0.22000 0.22093 0.22113 0.23351 0.23394 0.23523 0.23991 0.24713 0.24889 0.24940 0.24967 0.26068 0.29770 0.33857 0.34196 0.34202 0.34440 0.34444 0.34482 0.34483 0.34641 0.34642 0.34699 0.34700 0.34757 0.36863 0.40055 0.42498 0.43073 0.44302 0.44314 0.44834 0.44964 0.46655 0.46915 0.46959 0.48585 0.48867 0.50770 0.55599 0.55793 0.57330 0.57367 -8.02188418e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.63272 2.61864 2.05992 2.63272 2.06349 2.61864 2.05992 2.07139 2.54289 2.07139 2.54289 2.97557 2.67196 3.04634 2.52062 2.67196 3.04634 2.52062 2.78721 2.62635 2.62635 2.63484 2.06977 2.52375 2.63767 2.06595 2.63484 2.06977 2.52375 2.63767 2.06595 2.06257 2.06257 4.30979 2.07950 2.12111 2.08256 2.07969 2.10175 2.10175 2.07950 2.12111 2.08256 2.16090 2.10886 2.01341 2.16090 2.10886 2.01341 2.10992 2.08606 2.08606 1.89947 2.13768 2.24583 1.89947 2.13768 2.24583 1.93190 2.08260 2.26820 1.93190 2.08260 2.26820 2.09426 2.15689 2.03204 2.05351 2.12290 2.10674 2.09426 2.15689 2.03204 2.05351 2.12290 2.10674 2.07756 2.09367 2.11187 2.07756 2.09367 2.11187 2.02046 2.02046 1.84625 1.74940 1.91286 1.91286 2.05722 2.05722 0.00264 -3.13638 3.13937 0.00035 -3.14059 -0.00589 0.00575 3.14045 -0.00264 -3.13937 3.13638 -0.00035 3.14059 0.00589 -0.00575 -3.14045 -0.00923 -3.09912 3.13870 0.04880 0.00923 3.09912 -3.13870 -0.04880 -0.57640 -2.61618 1.54530 2.61618 0.57640 -1.54530 0.09556 -3.07658 -3.06618 0.04487 -2.32620 -0.13966 1.87131 0.83716 3.02370 -1.24852 -0.03144 3.08573 -0.09556 3.07658 3.06618 -0.04487 2.32620 0.13966 -1.87131 -0.83716 -3.02370 1.24852 0.03144 -3.08573 0.00000 3.10685 -3.10685 -0.00000 -0.02012 3.13082 3.08419 -0.04806 0.02012 -3.13082 -3.08419 0.04806 -3.11444 0.01386 0.02856 -3.12632 -0.00550 3.13746 -0.01405 3.14097 3.11829 -0.00987 3.11444 -0.01386 -0.02856 3.12632 0.00550 -3.13746 0.01405 -3.14097 -3.11829 0.00987 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00003 -0.00000 0.00001 0.00003 -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 -0.00000 -0.00000 -0.00000 0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00015 -0.00000 0.00009 -0.00000 -0.00000 0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00029 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00014 0.00014 0.00007 -0.00001 -0.00019 -0.00019 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00007 -0.00001 0.00006 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00007 0.00001 -0.00006 0.00003 -0.00001 -0.00009 0.00007 -0.00001 0.00001 0.00009 -0.00007 0.00001 0.00014 -0.00006 0.00004 0.00006 -0.00014 -0.00004 -0.00029 -0.00017 -0.00008 0.00005 0.00019 0.00043 0.00015 -0.00005 0.00020 -0.00009 -0.00003 0.00023 0.00029 0.00017 0.00008 -0.00005 -0.00019 -0.00043 -0.00015 0.00005 -0.00020 0.00009 0.00003 -0.00023 -0.00000 0.00014 -0.00014 -0.00000 -0.00001 -0.00006 0.00014 0.00009 0.00001 0.00006 -0.00014 -0.00009 -0.00007 -0.00007 0.00005 0.00005 -0.00002 0.00010 -0.00003 -0.00004 0.00002 0.00001 0.00007 0.00007 -0.00005 -0.00005 0.00002 -0.00010 0.00003 0.00004 -0.00002 -0.00001 0.00001 -0.00003 -0.00000 0.00001 -0.00000 -0.00003 -0.00000 0.00000 0.00002 0.00000 0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00026 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00012 0.00003 0.00012 0.00012 0.00001 0.00001 0.00004 -0.00004 0.00004 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 -0.00004 0.00004 0.00004 0.00002 0.00002 0.00003 0.00002 0.00001 0.00021 -0.00000 0.00020 -0.00001 -0.00021 0.00000 -0.00020 -0.00012 -0.00008 -0.00010 0.00008 0.00012 0.00010 -0.00001 -0.00006 -0.00012 -0.00017 0.00010 0.00002 0.00021 0.00022 0.00014 0.00033 0.00011 -0.00003 0.00001 0.00006 0.00012 0.00017 -0.00010 -0.00002 -0.00021 -0.00022 -0.00014 -0.00033 -0.00011 0.00003 -0.00000 -0.00005 0.00005 0.00000 0.00009 0.00007 0.00004 0.00002 -0.00009 -0.00007 -0.00004 -0.00002 0.00001 0.00003 -0.00010 -0.00007 0.00002 -0.00008 0.00003 0.00001 0.00005 0.00002 -0.00001 -0.00003 0.00010 0.00007 -0.00002 0.00008 -0.00003 -0.00001 -0.00005 -0.00002 0.00000 -0.00003 -0.00000 0.00000 -0.00000 -0.00003 -0.00000 0.00000 0.00002 0.00000 0.00002 -0.00012 0.00002 0.00008 -0.00001 0.00002 0.00008 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00055 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00000 -0.00002 0.00003 -0.00000 -0.00005 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00008 0.00008 -0.00005 0.00002 -0.00007 -0.00007 0.00001 0.00001 0.00005 -0.00003 0.00008 -0.00001 0.00005 -0.00003 0.00003 -0.00005 -0.00005 -0.00008 0.00003 0.00001 -0.00005 0.00003 -0.00003 0.00005 0.00000 0.00012 0.00007 0.00019 -0.00000 -0.00012 -0.00007 -0.00019 0.00002 -0.00014 -0.00006 0.00014 -0.00002 0.00006 -0.00031 -0.00022 -0.00020 -0.00012 0.00029 0.00045 0.00035 0.00017 0.00033 0.00024 0.00007 0.00020 0.00031 0.00022 0.00020 0.00012 -0.00029 -0.00045 -0.00035 -0.00017 -0.00033 -0.00024 -0.00007 -0.00020 -0.00000 0.00009 -0.00009 -0.00000 0.00008 0.00001 0.00018 0.00011 -0.00008 -0.00001 -0.00018 -0.00011 -0.00006 -0.00003 -0.00004 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00006 0.00004 0.00006 0.00003 0.00004 0.00002 -0.00001 -0.00002 -0.00000 0.00002 -0.00006 -0.00004 2.63272 2.61861 2.05992 2.63272 2.06349 2.61861 2.05992 2.07139 2.54291 2.07139 2.54291 2.97545 2.67198 3.04642 2.52061 2.67198 3.04642 2.52061 2.78723 2.62634 2.62634 2.63484 2.06977 2.52375 2.63769 2.06595 2.63484 2.06977 2.52375 2.63769 2.06595 2.06257 2.06257 4.31034 2.07950 2.12111 2.08257 2.07968 2.10175 2.10175 2.07950 2.12111 2.08257 2.16087 2.10889 2.01340 2.16087 2.10889 2.01340 2.10987 2.08608 2.08608 1.89947 2.13768 2.24583 1.89947 2.13768 2.24583 1.93192 2.08259 2.26818 1.93192 2.08259 2.26818 2.09427 2.15689 2.03202 2.05352 2.12289 2.10674 2.09427 2.15689 2.03202 2.05352 2.12289 2.10674 2.07755 2.09368 2.11187 2.07755 2.09368 2.11187 2.02054 2.02054 1.84620 1.74942 1.91279 1.91279 2.05722 2.05722 0.00269 -3.13642 3.13945 0.00034 -3.14054 -0.00592 0.00578 3.14040 -0.00269 -3.13945 3.13642 -0.00034 3.14054 0.00592 -0.00578 -3.14040 -0.00923 -3.09900 3.13877 0.04900 0.00923 3.09900 -3.13877 -0.04900 -0.57638 -2.61632 1.54524 2.61632 0.57638 -1.54524 0.09526 -3.07680 -3.06638 0.04475 -2.32591 -0.13921 1.87166 0.83733 3.02404 -1.24828 -0.03136 3.08593 -0.09526 3.07680 3.06638 -0.04475 2.32591 0.13921 -1.87166 -0.83733 -3.02404 1.24828 0.03136 -3.08593 0.00000 3.10694 -3.10694 -0.00000 -0.02005 3.13083 3.08436 -0.04795 0.02005 -3.13083 -3.08436 0.04795 -3.11450 0.01383 0.02852 -3.12634 -0.00549 3.13748 -0.01405 3.14095 3.11835 -0.00983 3.11450 -0.01383 -0.02852 3.12634 0.00549 -3.13748 0.01405 -3.14095 -3.11835 0.00983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000007 0.001104 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.005118e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 1.3932 1.3857 1.0901 1.3932 1.092 1.3857 1.0901 1.0961 1.3456 1.0961 1.3456 1.5746 1.4139 1.6121 1.3339 1.4139 1.6121 1.3339 1.4749 1.3898 1.3898 1.3943 1.0953 1.3355 1.3958 1.0933 1.3943 1.0953 1.3355 1.3958 1.0933 1.0915 1.0915 2.2806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 30 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 31 13 31 31 18 16 119.1464 121.5309 119.3221 119.1576 120.4211 120.4211 119.1464 121.5309 119.3221 123.8102 120.829 115.3596 123.8102 120.829 115.3596 120.8894 119.5224 119.5224 108.8316 122.4799 128.6766 108.8316 122.4799 128.6766 110.6895 119.324 129.958 110.6895 119.324 129.958 119.9922 123.5806 116.4272 117.6576 121.6331 120.7071 119.9922 123.5806 116.4272 117.6576 121.6331 120.7071 119.0357 119.9585 121.0014 119.0357 119.9585 121.0014 115.7637 115.7637 105.7826 100.2331 109.5988 109.5988 117.8698 117.8698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 30 30 14 14 14 30 30 30 14 28 28 28 29 29 15 15 15 29 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 24 15 15 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 15 15 15 15 28 28 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 16 14 19 14 19 11 12 31 11 12 31 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 13 18 27 18 0.1512 -179.7015 179.8727 0.0201 -179.9428 -0.3375 0.3294 179.9347 -0.1512 -179.8727 179.7015 -0.0201 179.9428 0.3375 -0.3294 -179.9347 -0.5289 -177.5666 179.834 2.7963 0.5289 177.5666 -179.834 -2.7963 -33.0254 -149.8959 88.5393 149.8959 33.0254 -88.5393 5.4753 -176.275 -175.679 2.5708 -133.2816 -8.0019 107.218 47.9657 173.2454 -71.5347 -1.8013 176.7993 -5.4753 176.275 175.679 -2.5708 133.2816 8.0019 -107.218 -47.9657 -173.2454 71.5347 1.8013 -176.7993 0.0 178.0091 -178.0091 0.0 -1.1528 179.3826 176.7109 -2.7537 1.1528 -179.3826 -176.7109 2.7537 -178.4443 0.7943 1.6364 -179.125 -0.315 179.763 -0.8051 179.9646 178.6647 -0.5656 178.4443 -0.7943 -1.6364 179.125 0.315 -179.763 0.8051 -179.9646 -178.6647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0251929629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.8960699999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,31,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2,19.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2I/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.8794,1.2023,0;-4.6037,0,.0001;-3.8794,-1.2023,.0001;-2.5053,-1.1906,0;-2.5053,1.1906,-.0001;-4.3902,2.1663,0;-5.6941,0,.0003;-4.3902,-2.1663,0;-1.887,-2.0917,-.0001;-1.887,2.0917,-.0001;-1.799,0,-.0001;.6046,-1.2378,-.0001;.6046,1.2378,-.0001;1.9354,-.7384,0;1.9354,.7384,0;1.3557,-3.3973,.0001;2.9965,-1.633,.0001;1.3557,3.3973,.0001;2.9965,1.633,.0001;2.6933,-2.9969,0;1.1062,-4.4639,-.0002;4.0352,-1.2919,0;2.6933,2.9969,0;1.1062,4.4639,-.0002;4.0352,1.2919,0;3.4854,-3.7478,-.0001;3.4854,3.7478,-.0001;-.3567,0,-.0003;.3275,2.5479,.0001;.3275,-2.5479,.0001;-.4536,0,-2.2082; 0.000000 1.403595 0.000000 2.404630 1.403595 0.000000 2.759397 2.412576 1.374130 0.000000 1.374129 2.412576 2.759397 2.381256 0.000000 1.090983 2.176828 3.407158 3.849928 2.122435 0.000000 2.176876 1.090489 2.176875 3.403832 3.403831 2.528493 0.000000 3.407159 2.176829 1.090984 2.122436 3.849928 4.332677 2.528493 0.000000 3.849753 3.428670 2.181966 1.092873 3.340092 4.939367 4.343963 2.504368 0.000000 2.181965 3.428669 3.849753 3.340092 1.092873 2.504367 4.343963 4.939368 4.183440 0.000000 2.402833 2.804631 2.402833 1.384368 1.384369 3.377461 3.895120 3.377462 2.093567 2.093567 0.000000 5.104980 5.353352 4.484191 3.110329 3.945775 6.044543 6.419245 5.080414 2.633852 4.158560 2.703643 0.000000 4.484192 5.353353 5.104980 3.945774 3.110331 5.080416 6.419246 6.044543 4.158559 2.633855 2.703643 2.475578 0.000000 6.130109 6.580593 5.833276 4.463687 4.841603 6.960639 7.665172 6.484757 4.054837 4.756023 3.806704 1.421368 2.382473 0.000000 5.833276 6.580593 6.130108 4.841601 4.463688 6.484757 7.665172 6.960639 4.756020 4.054839 3.806704 2.382473 1.421368 1.476783 0.000000 6.968704 6.859698 5.676648 4.447129 5.996386 7.998087 7.825715 5.876274 3.495606 6.375270 4.636149 2.286389 4.695544 2.721365 4.176119 0.000000 7.437532 7.773590 6.889376 5.519576 6.184074 8.306499 8.842715 7.405921 4.904934 6.141763 5.065914 2.424278 3.736603 1.387880 2.597940 2.409370 0.000000 5.676650 6.859699 6.968705 5.996386 4.447131 5.876277 7.825718 7.998089 6.375269 3.495609 4.636149 4.695544 2.286389 4.176120 2.721365 6.794598 5.291105 0.000000 6.889378 7.773591 7.437532 6.184073 5.519579 7.405924 8.842716 8.306500 6.141761 4.904938 5.065915 3.736603 2.424279 2.597939 1.387880 5.291104 3.265936 2.409370 0.000000 7.799582 7.888371 6.813274 5.503461 6.675386 8.765527 8.906739 7.132000 4.668803 6.846334 5.400185 2.730716 4.721740 2.382261 3.811385 1.396227 1.397210 6.532583 4.639766 0.000000 7.547314 7.247644 5.957676 4.874137 6.709440 8.612203 8.134524 5.957247 3.819152 7.206582 5.326018 3.264859 5.723701 3.816674 5.267961 1.095399 3.404040 7.865155 6.383188 2.161263 0.000000 8.298280 8.734871 7.915081 6.541278 6.995776 9.107466 9.814693 8.470620 5.975875 6.820560 5.975498 3.430949 4.262355 2.171496 2.920791 3.407690 1.093245 5.400726 3.103791 2.169727 4.317495 0.000000 6.813275 7.888372 7.799582 6.675384 5.503462 7.132001 8.906740 8.765527 6.846331 4.668805 5.400184 4.721740 2.730715 3.811384 2.382261 6.532582 4.639766 1.396226 1.397210 5.993760 7.627720 4.493778 0.000000 5.957678 7.247646 7.547315 6.709440 4.874139 5.957251 8.134528 8.612205 7.206582 3.819155 5.326019 5.723701 3.264859 5.267961 3.816674 7.865155 6.383188 1.095398 3.404040 7.627720 8.927794 6.458164 2.161263 0.000000 7.915082 8.734872 8.298280 6.995775 6.541280 8.470621 9.814693 9.107465 6.820558 5.975878 5.975498 4.262355 3.430949 2.920792 2.171497 5.400726 3.103792 3.407690 1.093244 4.493779 6.458164 2.583742 2.169726 4.317495 0.000000 8.873802 8.915106 7.792330 6.513703 7.763832 9.848976 9.915161 8.032848 5.621834 7.934866 6.478521 3.820863 5.758014 3.385110 4.746391 2.158389 2.170580 7.455714 5.402897 1.091490 2.484717 2.516660 6.791000 8.549401 5.069523 0.000000 7.792331 8.915107 8.873802 7.763831 6.513705 8.032850 9.915163 9.848976 7.934864 5.621836 6.478522 5.758015 3.820863 4.746391 3.385111 7.455714 5.402897 2.158388 2.170580 6.791001 8.549401 5.069522 1.091490 2.484717 2.516659 7.495518 0.000000 3.722249 4.246959 3.722249 2.456473 2.456475 4.578453 5.337448 4.578452 2.591711 2.591713 1.442328 1.567250 1.567251 2.408077 2.408077 3.804459 3.729665 3.804461 3.729666 4.275931 4.697480 4.577913 4.275931 4.697481 4.577914 5.367280 5.367280 0.000000 4.416891 5.550520 5.635818 4.690595 3.141222 4.733129 6.538518 6.669407 5.141008 2.260968 3.318733 3.795821 1.339101 3.658545 2.420652 6.033454 4.960148 1.333649 2.821435 6.028383 7.054900 5.337644 2.407980 2.068168 3.914613 7.043282 3.378183 2.638173 0.000000 5.635818 5.550519 4.416889 3.141220 4.690596 6.669406 6.538517 4.733127 2.260965 5.141009 3.318733 1.339101 3.795821 2.420652 3.658545 1.333648 2.821435 6.033455 4.960149 2.407980 2.068167 3.914614 6.028383 7.054901 5.337645 3.378183 7.043283 2.638173 5.095806 0.000000 4.249518 4.701051 4.249522 3.240883 3.240879 5.006636 5.686946 5.006642 3.362358 3.362350 2.585730 2.743633 2.743634 3.335902 3.335902 4.437542 4.409744 4.437543 4.409745 4.874439 5.218666 5.166596 4.874439 5.218667 5.166596 5.868311 5.868311 2.210000 3.460995 3.460994 0.000000 C15H11BIN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.8960699999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,31,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2,19.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2I/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.7014,-1.2023,-.8683;-4.4244,0,-.9107;-3.7014,1.2023,-.8683;-2.3297,1.1906,-.7878;-2.3297,-1.1906,-.7878;-4.2113,-2.1663,-.8982;-5.513,0,-.9748;-4.2113,2.1663,-.8982;-1.7124,2.0917,-.7515;-1.7124,-2.0917,-.7515;-1.6246,0,-.7464;.775,1.2378,-.6058;.775,-1.2378,-.6058;2.1034,.7384,-.528;2.1034,-.7384,-.528;1.5247,3.3973,-.5621;3.1627,1.633,-.466;1.5247,-3.3973,-.5621;3.1627,-1.633,-.466;2.86,2.9969,-.4837;1.2756,4.4639,-.5764;4.1996,1.2919,-.4052;2.86,-2.9969,-.4837;1.2756,-4.4639,-.5764;4.1996,-1.2919,-.4052;3.6508,3.7478,-.4372;3.6508,-3.7478,-.4372;-.1847,0,-.6618;.4983,-2.5479,-.6222;.4983,2.5479,-.6222;-.4106,0,1.5366; 0.3749734 0.2644260 0.2056429 -14.54848 -14.43106 -14.43106 -10.37945 -10.37944 -10.36178 -10.34789 -10.34788 -10.32534 -10.32534 -10.31422 -10.31421 -10.31195 -10.31184 -10.30046 -10.30031 -10.29861 -10.29860 -6.90780 -6.85351 -4.92822 -4.91639 -4.91612 -1.96286 -1.95936 -1.95894 -1.94878 -1.94878 -1.11028 -1.03074 -1.02313 -0.94972 -0.91919 -0.90231 -0.87758 -0.87369 -0.81551 -0.79355 -0.76962 -0.75968 -0.73985 -0.71665 -0.68886 -0.68420 -0.67214 -0.62030 -0.61886 -0.60762 -0.58829 -0.58159 -0.57802 -0.55632 -0.55608 -0.54758 -0.53517 -0.50474 -0.50091 -0.49616 -0.49031 -0.48635 -0.47648 -0.47639 -0.47231 -0.44187 -0.43793 -0.42393 -0.39102 -0.38720 -0.37735 -0.35888 -0.32972 -0.32383 -0.31024 -0.29142 -0.28291 -0.26810 -0.02968 0.02113 0.02117 0.03142 0.06078 0.10370 0.12286 0.13238 0.14970 0.16263 0.16759 0.17283 0.18212 0.19216 0.21283 0.21853 0.22050 0.23583 0.23875 0.24530 0.26198 0.26834 0.27731 0.28419 0.28595 0.30322 0.31445 0.32295 0.33259 0.34097 0.34129 0.35259 0.36179 0.36620 0.36797 0.38868 0.40678 0.42097 0.42302 0.42341 0.43378 0.44284 0.44419 0.44492 0.48283 0.48812 0.49750 0.50366 0.50760 0.51003 0.51031 0.52000 0.52201 0.52817 0.53126 0.53275 0.54590 0.54949 0.55012 0.55417 0.56575 0.57011 0.59108 0.59417 0.60201 0.60817 0.61117 0.62135 0.62567 0.64343 0.65492 0.66517 0.68637 0.69298 0.69506 0.69736 0.71368 0.71388 0.72407 0.72779 0.73578 0.73937 0.75056 0.75150 0.75818 0.75825 0.76395 0.76847 0.78686 0.79064 0.79450 0.79846 0.80788 0.81130 0.81394 0.82273 0.82311 0.83338 0.85416 0.86216 0.86884 0.87820 0.88249 0.89298 0.89350 0.91956 0.95397 0.96097 0.96398 0.99369 1.01859 1.02128 1.02746 1.03639 1.05884 1.07427 1.08822 1.10683 1.12944 1.15369 1.15781 1.16909 1.17894 1.18407 1.18989 1.20823 1.21360 1.23993 1.25395 1.27020 1.28753 1.29562 1.30104 1.30525 1.31682 1.33575 1.34468 1.34786 1.35078 1.35252 1.35991 1.38252 1.38577 1.40280 1.40359 1.41609 1.43361 1.45658 1.47373 1.49083 1.50756 1.51652 1.57439 1.58295 1.60235 1.61612 1.70350 1.71590 1.72561 1.75580 1.77264 1.77365 1.77787 1.79016 1.79997 1.80866 1.81172 1.81192 1.82405 1.82534 1.83245 1.83443 1.84376 1.85468 1.86850 1.86861 1.89622 1.91369 1.91488 1.91953 1.93038 1.93224 1.97483 1.98406 1.99508 1.99678 2.02233 2.02977 2.03465 2.03535 2.04061 2.04617 2.06301 2.06471 2.07080 2.09691 2.09835 2.10610 2.12554 2.14618 2.17392 2.18160 2.19840 2.23817 2.24254 2.24487 2.25446 2.26167 2.26316 2.31276 2.33365 2.34093 2.37458 2.38561 2.38899 2.39606 2.40142 2.41769 2.43851 2.46067 2.47632 2.47849 2.48669 2.51226 2.52108 2.53201 2.56300 2.59258 2.65090 2.65672 2.66213 2.68170 2.71290 2.72887 2.73726 2.74229 2.74494 2.76626 2.78077 2.78298 2.79402 2.80705 2.80864 2.85084 2.85824 2.92532 2.92544 2.93149 2.95337 2.98508 3.01448 3.06041 3.06217 3.09514 3.11349 3.14571 3.17095 3.17319 3.19200 3.23165 3.27145 3.42189 3.46476 3.51459 3.63619 3.70181 3.76501 19.03035 19.08915 19.58667 56.83831 1-A. -3.1994 0.0000 -2.7452 4.2157 -98.7064 -127.4719 -142.6153 0.0000 5.9847 -0.0000 24.2248 -4.5407 -19.6841 0.0000 5.9847 -0.0000 -92.3715 -0.0001 90.0368 -0.4432 -0.0000 0.3451 -16.9198 0.0000 22.3695 0.0001 -3382.8996 -2449.7903 -824.4508 0.0001 75.7525 0.0000 -0.0001 -29.1004 -0.0001 -981.0111 -881.6575 -622.8580 -0.0003 -0.0709 -0.0001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.8960699999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,31,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2,19.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2I/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.7185,1.2014,.2747;-4.3864,0,.502;-3.7185,-1.2014,.2747;-2.408,-1.1705,-.1745;-2.408,1.1705,-.1745;-4.2044,2.1634,.4379;-5.4209,0,.8514;-4.2044,-2.1634,.4379;-1.8113,-2.0675,-.3768;-1.8113,2.0675,-.3768;-1.7784,0,-.3847;.618,-1.237,-.4925;.618,1.237,-.4925;1.8747,-.7375,-.0797;1.8747,.7375,-.0797;1.2919,-3.3915,-.1289;2.8746,-1.63,.2876;1.2919,3.3915,-.1289;2.8746,1.63,.2876;2.5723,-2.9922,.2521;1.0299,-4.455,-.1377;3.8631,-1.2856,.6032;2.5723,2.9922,.2521;1.0299,4.455,-.1377;3.8631,1.2856,.6032;3.3169,-3.7407,.529;3.3169,3.7407,.529;-.3089,0,-.9502;.3315,2.5397,-.4974;.3315,-2.5397,-.4974;-.518,0,-3.2212; 0.000000 1.393176 0.000000 2.402745 1.393176 0.000000 2.746866 2.396184 1.385724 0.000000 1.385724 2.396184 2.746866 2.341089 0.000000 1.090063 2.171995 3.403601 3.836329 2.141947 0.000000 2.161924 1.091954 2.161924 3.391193 3.391193 2.516178 0.000000 3.403601 2.171995 1.090063 2.141947 3.836329 4.326825 2.516178 0.000000 3.840252 3.417266 2.193660 1.096132 3.298779 4.928629 4.337300 2.529802 0.000000 2.193660 3.417266 3.840252 3.298779 1.096132 2.529802 4.337300 4.928629 4.135015 0.000000 2.375331 2.754561 2.375331 1.345639 1.345639 3.352991 3.846513 3.352991 2.067784 2.067784 0.000000 5.033882 5.250051 4.404034 3.043408 3.879980 5.973649 6.309107 4.997981 2.569968 4.103031 2.699027 0.000000 4.404034 5.250051 5.033882 3.879980 3.043408 4.997981 6.309107 5.973649 4.103031 2.569968 2.699027 2.474023 0.000000 5.930354 6.331148 5.623631 4.305604 4.689473 6.755667 7.391685 6.265564 3.929893 4.641432 3.739297 1.413940 2.376600 0.000000 5.623631 6.331148 5.930354 4.689473 4.305604 6.265564 7.391685 6.755667 4.641432 3.929893 3.739297 2.376600 1.413940 1.474925 0.000000 6.808952 6.644022 5.483060 4.315558 5.873986 7.835051 7.584525 5.660305 3.382951 6.284288 4.582000 2.286532 4.691438 2.717733 4.170196 0.000000 7.175459 7.444838 6.607125 5.322716 5.996950 8.032834 8.472982 7.100753 4.753026 6.005969 4.975983 2.419833 3.731094 1.389805 2.596133 2.404467 0.000000 5.483060 6.644022 6.808952 5.873986 4.315558 5.660305 7.584525 7.835051 6.284288 3.382951 4.582000 4.691438 2.286532 4.170196 2.717733 6.783026 5.281530 0.000000 6.607125 7.444838 7.175459 5.996950 5.322716 7.100753 8.472982 8.032834 6.005969 4.753026 4.975983 3.731094 2.419833 2.596133 1.389805 5.281530 3.260064 2.404467 0.000000 7.560521 7.578864 6.540823 5.320162 6.504941 8.517008 8.555946 6.829770 4.524029 6.724034 5.318647 2.730304 4.718075 2.383430 3.808853 1.394298 1.395796 6.522020 4.632272 0.000000 7.396764 7.042174 5.770947 4.754808 6.592961 8.457704 7.901794 5.742916 3.718847 7.118461 5.272064 3.263556 5.717881 3.812716 5.261014 1.095273 3.400608 7.850851 6.372680 2.161126 0.000000 7.985873 8.349671 7.589214 6.320196 6.779701 8.775439 9.375900 8.116841 5.811261 6.663542 5.869901 3.425423 4.253797 2.172682 2.917689 3.403211 1.093253 5.387254 3.094762 2.168389 4.315145 0.000000 6.540823 7.578864 7.560521 6.504941 5.320162 6.829770 8.555946 8.517008 6.724034 4.524029 5.318647 4.718075 2.730304 3.808853 2.383430 6.522020 4.632272 1.394298 1.395796 5.984450 7.615212 4.482104 0.000000 5.770948 7.042174 7.396764 6.592961 4.754808 5.742916 7.901794 8.457704 7.118461 3.718847 5.272064 5.717881 3.263556 5.261014 3.812716 7.850851 6.372680 1.095273 3.400608 7.615212 8.909923 6.444367 2.161126 0.000000 7.589214 8.349671 7.985873 6.779701 6.320196 8.116841 9.375900 8.775439 6.663542 5.811261 5.869901 4.253797 3.425423 2.917689 2.172682 5.387254 3.094762 3.403211 1.093253 4.482104 6.444367 2.571222 2.168389 4.315145 0.000000 8.601518 8.563528 7.483983 6.314673 7.575614 9.562296 9.510319 7.685470 5.469779 7.800932 6.386722 3.820467 5.753724 3.386747 4.743911 2.157609 2.169997 7.443277 5.394349 1.091464 2.486889 2.516255 6.779665 8.534873 5.056490 0.000000 7.483983 8.563528 8.601518 7.575614 6.314673 7.685470 9.510319 9.562296 7.800932 5.469780 6.386722 5.753724 3.820467 4.743911 3.386747 7.443277 5.394349 2.157609 2.169997 6.779665 8.534873 5.056490 1.091464 2.486889 2.516255 7.481484 0.000000 3.817017 4.328381 3.817017 2.525532 2.525532 4.667185 5.420218 4.667185 2.619305 2.619305 1.574604 1.612056 1.612056 2.463624 2.463624 3.839177 3.784700 3.839177 3.784700 4.324355 4.722203 4.633669 4.324355 4.722203 4.633669 5.415433 5.415433 0.000000 4.334793 5.450470 5.567324 4.623369 3.079619 4.646653 6.431182 6.600708 5.082622 2.197583 3.303773 3.787597 1.333856 3.646341 2.409142 6.019780 4.946783 1.335513 2.812698 6.015427 7.038672 5.321315 2.405733 2.070082 3.905887 7.029223 3.377576 2.658078 0.000000 5.567324 5.450470 4.334793 3.079619 4.623369 6.600708 6.431182 4.646653 2.197583 5.082622 3.303773 1.333856 3.787597 2.409142 3.646341 1.335513 2.812698 6.019780 4.946783 2.405733 2.070082 3.905887 6.015427 7.038672 5.321315 3.377576 7.029223 2.658078 5.079467 0.000000 4.889613 5.369007 4.889613 3.771570 3.771570 5.626635 6.373728 5.626635 3.746726 3.746726 3.103900 3.204140 3.204140 4.017179 4.017179 4.933624 5.145798 4.933624 5.145798 5.528791 5.634807 5.955901 5.528791 5.634807 5.955901 6.539362 6.539362 2.280645 3.819853 3.819853 0.000000 C15H11BIN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.8960699999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,31,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2,19.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2I/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.3403,-1.2014,-1.7901;-3.967,0,-2.114;-3.3403,1.2014,-1.7901;-2.111,1.1705,-1.1512;-2.111,-1.1705,-1.1512;-3.7966,-2.1634,-2.0236;-4.9381,0,-2.6132;-3.7966,2.1634,-2.0236;-1.551,2.0675,-.8625;-1.551,-2.0675,-.8625;-1.5196,0,-.8498;.8342,1.237,-.3873;.8342,-1.237,-.3873;2.1383,.7375,-.6088;2.1383,-.7375,-.6088;1.5546,3.3915,-.6468;3.1817,1.63,-.8236;1.5546,-3.3915,-.6468;3.1817,-1.63,-.8236;2.8774,2.9922,-.8334;1.2943,4.455,-.677;4.2061,1.2856,-.9888;2.8774,-2.9922,-.8334;1.2943,-4.455,-.677;4.2061,-1.2856,-.9888;3.6549,3.7407,-.9965;3.6549,-3.7407,-.9965;-.1503,0,-.0724;.5502,-2.5397,-.425;.5502,2.5397,-.425;-.6945,0,2.1424; 0.2859810 0.2252657 0.2140718 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 367 367 367 367 367 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 367 367 367 367 367 MxSgAt= 31 MxSgA2= 31. 1 -1.25874100e+00 9.73399377e-09 -1.08004675e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 6 6 6 6 1 1 1 1 1 7 6 6 6 6 6 6 6 6 6 1 1 6 1 1 1 1 5 7 7 53 -0.012876648 -0.004753990 -0.001027012 0.014367342 -0.000000346 -0.000779321 -0.012876224 0.004753551 -0.001027135 0.018748581 0.024187821 0.007436797 0.018749636 -0.024187724 0.007436855 0.000038433 -0.000377322 -0.000016166 -0.000212377 0.000000100 -0.000027135 0.000038682 0.000377886 -0.000016133 0.002086394 -0.001064157 -0.000062231 0.002086379 0.001064144 -0.000062113 -0.096892384 -0.000000081 0.049464447 0.013350880 -0.016269007 0.028942676 0.013350565 0.016268767 0.028942567 0.001202049 0.005089299 0.005119459 0.001203430 -0.005089121 0.005119584 0.001733761 0.001087879 -0.002130418 -0.001735177 -0.001404194 -0.001717887 0.001733033 -0.001088776 -0.002130593 -0.001736716 0.001404135 -0.001717641 -0.000137095 -0.000705179 -0.000448656 -0.000110627 0.000092523 0.000017090 -0.000241322 0.000217295 0.000095090 -0.000136195 0.000705723 -0.000448789 -0.000110676 -0.000092424 0.000017146 -0.000240769 -0.000217538 0.000094978 -0.000129679 -0.000000969 0.000204901 -0.000129993 0.000000638 0.000204982 0.034312574 0.000000405 -0.039605996 -0.001599341 -0.004566917 0.004598708 -0.001599642 0.004567597 0.004598684 0.007763125 -0.000000018 -0.091076737 0.096892384 0.017447216 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -1064.37164821056 -1064.37164925628 -0.000001045721 -1064.37164933989 -0.000000083608 -1064.37164935510 -0.000000015206 -1064.37164935851 -0.000000003413 -1064.37164935907 -0.000000000557 -1064.37164935911 -0.000000000038 -1064.37164935910 0.000000000007 -1064.37164936 8 8.719203801225e+02 -5.721420224338e+03 2.128568963058e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572584184 LenY= 1572448319 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT7672.400S Tue Sep 3 13:40:59 2024 Mulliken charges: 1 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 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N I -0.034011 0.053187 -0.034012 0.151305 0.151305 0.055687 0.056260 0.055688 0.089553 0.089553 -0.121861 0.020389 0.020390 0.035241 0.035240 0.043821 0.002448 0.043822 0.002449 -0.065376 0.026022 0.013789 -0.065376 0.026022 0.013789 0.021801 0.021802 -0.279797 -0.179931 -0.179930 -0.069269 -0.00000 -14.53849 -14.43575 -14.43574 -10.37962 -10.37961 -10.36404 -10.34944 -10.34942 -10.32875 -10.32875 -10.31624 -10.31613 -10.30904 -10.30902 -10.30591 -10.30584 -10.30582 -10.30578 -6.90173 -6.86391 -4.92066 -4.91097 -4.91040 -1.95484 -1.95200 -1.95147 -1.94321 -1.94320 -1.11182 -1.03388 -1.02718 -0.94886 -0.92106 -0.90455 -0.88279 -0.87311 -0.81801 -0.77499 -0.77331 -0.74811 -0.74198 -0.72060 -0.69052 -0.68125 -0.67606 -0.62221 -0.62049 -0.59817 -0.58928 -0.58411 -0.58201 -0.55735 -0.55712 -0.54642 -0.53840 -0.50669 -0.50183 -0.49634 -0.49254 -0.48716 -0.47813 -0.47434 -0.47153 -0.43935 -0.43267 -0.41421 -0.39134 -0.38514 -0.37345 -0.35884 -0.33387 -0.32269 -0.32223 -0.29921 -0.29318 -0.28311 -0.01975 0.01593 0.01894 0.02748 0.06282 0.09920 0.12091 0.14411 0.14742 0.15892 0.16743 0.18044 0.18254 0.19037 0.20527 0.20970 0.21524 0.22779 0.23141 0.23963 0.26008 0.26037 0.26649 0.27933 0.30475 0.30672 0.32017 0.32181 0.33272 0.34187 0.34210 0.34609 0.35898 0.36544 0.36733 0.38654 0.40397 0.41253 0.42947 0.43329 0.44081 0.45200 0.45432 0.45666 0.47271 0.48307 0.49014 0.50023 0.50363 0.50994 0.51009 0.52607 0.52878 0.53189 0.53327 0.53530 0.54126 0.54642 0.55176 0.55194 0.55911 0.56191 0.57327 0.58299 0.58782 0.59919 0.60024 0.60723 0.62460 0.63221 0.64635 0.64724 0.65174 0.68220 0.68976 0.69155 0.69823 0.69831 0.71167 0.71271 0.72546 0.72577 0.73323 0.73359 0.75138 0.75201 0.76368 0.76475 0.76752 0.77482 0.78271 0.78428 0.79055 0.80522 0.81072 0.81563 0.82477 0.83975 0.84509 0.85154 0.85893 0.85895 0.87475 0.87915 0.89248 0.89967 0.92895 0.94283 0.95467 0.96033 0.96798 0.98819 1.02595 1.02712 1.03822 1.04006 1.04417 1.09201 1.10180 1.11780 1.12141 1.15669 1.16058 1.18095 1.19206 1.20387 1.20487 1.25065 1.27693 1.29325 1.29506 1.30203 1.30441 1.31927 1.32657 1.32844 1.33311 1.34555 1.34620 1.35958 1.36634 1.36828 1.37092 1.37956 1.40280 1.41229 1.42890 1.44180 1.46844 1.49342 1.49497 1.54868 1.58055 1.58312 1.58962 1.59641 1.65143 1.66626 1.68976 1.73720 1.74910 1.76328 1.76907 1.77597 1.78461 1.79590 1.80220 1.81178 1.81206 1.81888 1.82720 1.82935 1.83652 1.84908 1.85155 1.86281 1.86675 1.88215 1.89959 1.91537 1.93015 1.95997 1.96764 1.97426 1.98562 1.99210 2.01477 2.02549 2.02883 2.02932 2.03798 2.04186 2.05916 2.06484 2.07341 2.07414 2.09833 2.10445 2.11914 2.13348 2.17910 2.17969 2.18590 2.21685 2.23607 2.23722 2.25706 2.25904 2.27829 2.30334 2.31569 2.33435 2.35596 2.36431 2.36678 2.39619 2.40028 2.40135 2.44810 2.46419 2.47109 2.47189 2.47543 2.50399 2.52430 2.53388 2.55016 2.58810 2.62536 2.64553 2.65022 2.65808 2.67155 2.71036 2.71884 2.73163 2.73958 2.76419 2.77281 2.77595 2.79810 2.80098 2.83258 2.84447 2.84528 2.91707 2.92731 2.93336 2.95440 2.96050 3.01469 3.05277 3.07019 3.08645 3.11080 3.14486 3.17337 3.18140 3.19164 3.21639 3.26266 3.37991 3.44139 3.49716 3.63701 3.72727 3.75874 18.90460 18.90595 19.17826 56.70705 1-A. Mulliken charges: 1 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 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N I -0.049547 0.060568 -0.049547 0.127778 0.127778 0.057395 0.057275 0.057395 0.091040 0.091040 -0.122330 0.013691 0.013691 0.002049 0.002049 0.039361 -0.001937 0.039361 -0.001937 -0.054542 0.028849 0.015511 -0.054542 0.028849 0.015511 0.025178 0.025178 -0.072238 -0.168340 -0.168340 -0.176249 -0.00000 -7.94384068e-01 1.88169495e-08 -2.36378688e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0191 0.0000 -6.0081 6.3384 -102.7743 -125.9742 -138.4439 0.0000 10.3375 0.0000 19.6231 -3.5767 -16.0464 0.0000 10.3375 0.0000 -69.0400 0.0000 106.5463 0.5244 -0.0000 -32.6034 -40.2914 -0.0000 14.1152 -0.0000 -3293.7355 -2416.1416 -1593.2318 -0.0000 90.7400 0.0000 -0.0000 -15.2555 -0.0000 -931.3628 -821.0001 -719.3597 0.0000 -18.4807 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -1064.3716494 5.271E-9 1.367E-5 16.2620589,-2.6592056,-13.6028533,-0.0000055,-3.4513007,-0.0000005 C01 [X(C15H11B1I1N3)] -1.136668 0.0000006 2.2195766 0.000017773 0.000003671 -0.000004920 -0.000008469 -0.000000000 0.000000060 0.000017773 -0.000003670 -0.000004920 -0.000032460 0.000005254 -0.000000938 -0.000032458 -0.000005255 -0.000000938 0.000000295 -0.000000727 0.000001957 0.000001366 0.000000000 0.000000706 0.000000295 0.000000727 0.000001957 0.000000130 -0.000001125 0.000006898 0.000000130 0.000001125 0.000006898 0.000040774 0.000000001 -0.000000485 0.000015743 -0.000031066 0.000000749 0.000015743 0.000031068 0.000000749 0.000011500 -0.000012022 0.000004095 0.000011500 0.000012022 0.000004096 -0.000002723 0.000004899 0.000006886 -0.000007622 0.000011318 0.000002656 -0.000002723 -0.000004900 0.000006886 -0.000007623 -0.000011318 0.000002656 0.000001467 -0.000010683 -0.000002426 -0.000001431 -0.000001309 -0.000002803 -0.000001090 0.000001077 -0.000001079 0.000001468 0.000010683 -0.000002426 -0.000001431 0.000001309 -0.000002803 -0.000001089 -0.000001077 -0.000001079 -0.000000186 0.000000221 -0.000000266 -0.000000186 -0.000000221 -0.000000266 -0.000051353 -0.000000002 0.000053215 0.000011780 -0.000000386 -0.000011395 0.000011781 0.000000386 -0.000011395 -0.000008673 0.000000000 -0.000052325 359.8960699999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,31,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2,19.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2I/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.7185,1.2014,.2747;-4.3864,0,.502;-3.7185,-1.2014,.2747;-2.408,-1.1705,-.1745;-2.408,1.1705,-.1745;-4.2044,2.1634,.4379;-5.4209,0,.8514;-4.2044,-2.1634,.4379;-1.8113,-2.0675,-.3768;-1.8113,2.0675,-.3768;-1.7784,0,-.3847;.618,-1.237,-.4925;.618,1.237,-.4925;1.8747,-.7375,-.0797;1.8747,.7375,-.0797;1.2919,-3.3915,-.1289;2.8746,-1.63,.2876;1.2919,3.3915,-.1289;2.8746,1.63,.2876;2.5723,-2.9922,.2521;1.0299,-4.455,-.1377;3.8631,-1.2856,.6032;2.5723,2.9922,.2521;1.0299,4.455,-.1377;3.8631,1.2856,.6032;3.3169,-3.7407,.529;3.3169,3.7407,.529;-.3089,0,-.9502;.3315,2.5397,-.4974;.3315,-2.5397,-.4974;-.518,0,-3.2212; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 87 C1[X(C15H11BIN3)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.8960699999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,31,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2,19.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2I/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.7185,1.2014,.2747;-4.3864,0,.502;-3.7185,-1.2014,.2747;-2.408,-1.1705,-.1745;-2.408,1.1705,-.1745;-4.2044,2.1634,.4379;-5.4209,0,.8514;-4.2044,-2.1634,.4379;-1.8113,-2.0675,-.3768;-1.8113,2.0675,-.3768;-1.7784,0,-.3847;.618,-1.237,-.4925;.618,1.237,-.4925;1.8747,-.7375,-.0797;1.8747,.7375,-.0797;1.2919,-3.3915,-.1289;2.8746,-1.63,.2876;1.2919,3.3915,-.1289;2.8746,1.63,.2876;2.5723,-2.9922,.2521;1.0299,-4.455,-.1377;3.8631,-1.2856,.6032;2.5723,2.9922,.2521;1.0299,4.455,-.1377;3.8631,1.2856,.6032;3.3169,-3.7407,.529;3.3169,3.7407,.529;-.3089,0,-.9502;.3315,2.5397,-.4974;.3315,-2.5397,-.4974;-.518,0,-3.2212; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 126.9004000 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_I_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 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 1.3932 1.3857 1.0901 1.3932 1.092 1.3857 1.0901 1.0961 1.3456 1.0961 1.3456 1.5746 1.4139 1.6121 1.3339 1.4139 1.6121 1.3339 1.4749 1.3898 1.3898 1.3943 1.0953 1.3355 1.3958 1.0933 1.3943 1.0953 1.3355 1.3958 1.0933 1.0915 1.0915 2.2806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 30 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 31 13 31 31 18 16 119.1464 121.5309 119.3221 119.1576 120.4211 120.4211 119.1464 121.5309 119.3221 123.8102 120.829 115.3596 123.8102 120.829 115.3596 120.8894 119.5224 119.5224 108.8316 122.4799 128.6766 108.8316 122.4799 128.6766 110.6895 119.324 129.958 110.6895 119.324 129.958 119.9922 123.5806 116.4272 117.6576 121.6331 120.7071 119.9922 123.5806 116.4272 117.6576 121.6331 120.7071 119.0357 119.9585 121.0014 119.0357 119.9585 121.0014 115.7637 115.7637 105.7826 100.2331 109.5988 109.5988 117.8698 117.8698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 30 30 14 14 14 30 30 30 14 28 28 28 29 29 15 15 15 29 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 24 15 15 25 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 15 15 15 15 28 28 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 23 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 16 14 19 14 19 11 12 31 11 12 31 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 13 18 27 18 27 0.1512 -179.7015 179.8727 0.0201 -179.9428 -0.3375 0.3294 179.9347 -0.1512 -179.8727 179.7015 -0.0201 179.9428 0.3375 -0.3294 -179.9347 -0.5289 -177.5666 179.834 2.7963 0.5289 177.5666 -179.834 -2.7963 -33.0254 -149.8959 88.5393 149.8959 33.0254 -88.5393 5.4753 -176.275 -175.679 2.5708 -133.2816 -8.0019 107.218 47.9657 173.2454 -71.5347 -1.8013 176.7993 -5.4753 176.275 175.679 -2.5708 133.2816 8.0019 -107.218 -47.9657 -173.2454 71.5347 1.8013 -176.7993 0.0 178.0091 -178.0091 0.0 -1.1528 179.3826 176.7109 -2.7537 1.1528 -179.3826 -176.7109 2.7537 -178.4443 0.7943 1.6364 -179.125 -0.315 179.763 -0.8051 179.9646 178.6647 -0.5656 178.4443 -0.7943 -1.6364 179.125 0.315 -179.763 0.8051 -179.9646 -178.6647 0.5656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00737 0.00774 0.01053 0.01377 0.01615 0.01638 0.01773 0.01775 0.01834 0.01901 0.02000 0.02234 0.02396 0.02409 0.02451 0.02590 0.02683 0.02824 0.02882 0.02890 0.03041 0.03050 0.03188 0.03499 0.03678 0.03824 0.03850 0.05230 0.06816 0.10723 0.10843 0.11031 0.11169 0.11554 0.11753 0.11924 0.11967 0.12244 0.13095 0.13141 0.13403 0.13990 0.16802 0.16929 0.18564 0.19143 0.19352 0.19573 0.19959 0.20915 0.20991 0.21173 0.21941 0.22477 0.22867 0.26628 0.27153 0.28714 0.29669 0.32904 0.34554 0.35303 0.35399 0.35582 0.35882 0.36138 0.36179 0.36661 0.36662 0.36674 0.37095 0.37129 0.37807 0.41347 0.45114 0.45621 0.45718 0.46153 0.47520 0.47581 0.51216 0.52712 0.53004 0.53141 0.56702 0.57197 0.57428 Angle between quadratic step and forces= 58.44 degrees. 1 2 0.00028831 0.00000005 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.63272 2.61864 2.05992 2.63272 2.06349 2.61864 2.05992 2.07139 2.54289 2.07139 2.54289 2.97557 2.67196 3.04634 2.52062 2.67196 3.04634 2.52062 2.78721 2.62635 2.62635 2.63484 2.06977 2.52375 2.63767 2.06595 2.63484 2.06977 2.52375 2.63767 2.06595 2.06257 2.06257 4.30979 2.07950 2.12111 2.08256 2.07969 2.10175 2.10175 2.07950 2.12111 2.08256 2.16090 2.10886 2.01341 2.16090 2.10886 2.01341 2.10992 2.08606 2.08606 1.89947 2.13768 2.24583 1.89947 2.13768 2.24583 1.93190 2.08260 2.26820 1.93190 2.08260 2.26820 2.09426 2.15689 2.03204 2.05351 2.12290 2.10674 2.09426 2.15689 2.03204 2.05351 2.12290 2.10674 2.07756 2.09367 2.11187 2.07756 2.09367 2.11187 2.02046 2.02046 1.84625 1.74940 1.91286 1.91286 2.05722 2.05722 0.00264 -3.13638 3.13937 0.00035 -3.14059 -0.00589 0.00575 3.14045 -0.00264 -3.13937 3.13638 -0.00035 3.14059 0.00589 -0.00575 -3.14045 -0.00923 -3.09912 3.13870 0.04880 0.00923 3.09912 -3.13870 -0.04880 -0.57640 -2.61618 1.54530 2.61618 0.57640 -1.54530 0.09556 -3.07658 -3.06618 0.04487 -2.32620 -0.13966 1.87131 0.83716 3.02370 -1.24852 -0.03144 3.08573 -0.09556 3.07658 3.06618 -0.04487 2.32620 0.13966 -1.87131 -0.83716 -3.02370 1.24852 0.03144 -3.08573 0.00000 3.10685 -3.10685 -0.00000 -0.02012 3.13082 3.08419 -0.04806 0.02012 -3.13082 -3.08419 0.04806 -3.11444 0.01386 0.02856 -3.12632 -0.00550 3.13746 -0.01405 3.14097 3.11829 -0.00987 3.11444 -0.01386 -0.02856 3.12632 0.00550 -3.13746 0.01405 -3.14097 -3.11829 0.00987 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00003 -0.00000 0.00001 0.00003 -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 -0.00000 -0.00000 -0.00000 0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00000 0.00001 -0.00000 -0.00004 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00011 0.00001 0.00012 -0.00001 0.00001 0.00012 -0.00001 0.00003 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00056 0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00004 0.00004 -0.00001 -0.00004 0.00004 -0.00001 -0.00007 0.00003 0.00003 0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00004 0.00004 -0.00010 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00004 -0.00001 0.00006 0.00001 0.00002 -0.00003 0.00001 -0.00005 -0.00004 -0.00006 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00003 0.00017 0.00002 0.00023 0.00003 -0.00017 -0.00002 -0.00023 -0.00007 -0.00013 -0.00010 0.00013 0.00007 0.00010 -0.00032 -0.00026 -0.00022 -0.00016 0.00041 0.00048 0.00050 0.00030 0.00037 0.00040 0.00010 0.00022 0.00032 0.00026 0.00022 0.00016 -0.00041 -0.00048 -0.00050 -0.00030 -0.00037 -0.00040 -0.00010 -0.00022 -0.00000 0.00007 -0.00007 0.00000 0.00011 0.00005 0.00019 0.00013 -0.00011 -0.00005 -0.00019 -0.00013 -0.00010 -0.00009 -0.00004 -0.00003 -0.00000 0.00005 -0.00001 -0.00002 0.00004 0.00004 0.00010 0.00009 0.00004 0.00003 0.00000 -0.00005 0.00001 0.00002 -0.00004 -0.00004 0.00001 -0.00004 -0.00000 0.00001 -0.00000 -0.00004 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00011 0.00001 0.00012 -0.00001 0.00001 0.00012 -0.00001 0.00003 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00056 0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00004 0.00004 -0.00001 -0.00004 0.00004 -0.00001 -0.00007 0.00003 0.00003 0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00004 0.00004 -0.00010 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00004 -0.00001 0.00006 0.00001 0.00002 -0.00003 0.00001 -0.00005 -0.00004 -0.00006 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00003 0.00017 0.00002 0.00023 0.00003 -0.00017 -0.00002 -0.00023 -0.00007 -0.00013 -0.00010 0.00013 0.00007 0.00010 -0.00032 -0.00026 -0.00022 -0.00016 0.00041 0.00048 0.00050 0.00030 0.00037 0.00040 0.00010 0.00022 0.00032 0.00026 0.00022 0.00016 -0.00041 -0.00048 -0.00050 -0.00030 -0.00037 -0.00040 -0.00010 -0.00022 -0.00000 0.00007 -0.00007 0.00000 0.00011 0.00005 0.00019 0.00013 -0.00011 -0.00005 -0.00019 -0.00013 -0.00010 -0.00009 -0.00004 -0.00003 -0.00000 0.00005 -0.00001 -0.00002 0.00004 0.00004 0.00010 0.00009 0.00004 0.00003 0.00000 -0.00005 0.00001 0.00002 -0.00004 -0.00004 2.63273 2.61860 2.05992 2.63273 2.06349 2.61860 2.05992 2.07139 2.54291 2.07139 2.54291 2.97546 2.67197 3.04646 2.52061 2.67197 3.04646 2.52061 2.78724 2.62633 2.62633 2.63484 2.06977 2.52375 2.63769 2.06595 2.63484 2.06977 2.52375 2.63769 2.06595 2.06257 2.06257 4.31035 2.07950 2.12111 2.08256 2.07967 2.10176 2.10176 2.07950 2.12111 2.08256 2.16086 2.10891 2.01340 2.16086 2.10891 2.01340 2.10985 2.08609 2.08609 1.89949 2.13768 2.24582 1.89949 2.13768 2.24582 1.93192 2.08259 2.26818 1.93192 2.08259 2.26818 2.09427 2.15689 2.03202 2.05353 2.12288 2.10674 2.09427 2.15689 2.03202 2.05353 2.12288 2.10674 2.07755 2.09368 2.11188 2.07755 2.09368 2.11188 2.02050 2.02050 1.84615 1.74940 1.91288 1.91288 2.05723 2.05723 0.00268 -3.13639 3.13943 0.00036 -3.14057 -0.00593 0.00576 3.14040 -0.00268 -3.13943 3.13639 -0.00036 3.14057 0.00593 -0.00576 -3.14040 -0.00926 -3.09895 3.13872 0.04903 0.00926 3.09895 -3.13872 -0.04903 -0.57647 -2.61631 1.54520 2.61631 0.57647 -1.54520 0.09524 -3.07684 -3.06640 0.04471 -2.32579 -0.13918 1.87181 0.83746 3.02407 -1.24812 -0.03134 3.08595 -0.09524 3.07684 3.06640 -0.04471 2.32579 0.13918 -1.87181 -0.83746 -3.02407 1.24812 0.03134 -3.08595 -0.00000 3.10692 -3.10692 0.00000 -0.02001 3.13086 3.08438 -0.04793 0.02001 -3.13086 -3.08438 0.04793 -3.11454 0.01378 0.02852 -3.12636 -0.00550 3.13751 -0.01407 3.14095 3.11833 -0.00984 3.11454 -0.01378 -0.02852 3.12636 0.00550 -3.13751 0.01407 -3.14095 -3.11833 0.00984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000007 0.001317 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.460520e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 1.3932 1.3857 1.0901 1.3932 1.092 1.3857 1.0901 1.0961 1.3456 1.0961 1.3456 1.5746 1.4139 1.6121 1.3339 1.4139 1.6121 1.3339 1.4749 1.3898 1.3898 1.3943 1.0953 1.3355 1.3958 1.0933 1.3943 1.0953 1.3355 1.3958 1.0933 1.0915 1.0915 2.2806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 30 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 31 13 31 31 18 16 119.1464 121.5309 119.3221 119.1576 120.4211 120.4211 119.1464 121.5309 119.3221 123.8102 120.829 115.3596 123.8102 120.829 115.3596 120.8894 119.5224 119.5224 108.8316 122.4799 128.6766 108.8316 122.4799 128.6766 110.6895 119.324 129.958 110.6895 119.324 129.958 119.9922 123.5806 116.4272 117.6576 121.6331 120.7071 119.9922 123.5806 116.4272 117.6576 121.6331 120.7071 119.0357 119.9585 121.0014 119.0357 119.9585 121.0014 115.7637 115.7637 105.7826 100.2331 109.5988 109.5988 117.8698 117.8698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 30 30 14 14 14 30 30 30 14 28 28 28 29 29 15 15 15 29 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 24 15 15 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 15 15 15 15 28 28 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 16 14 19 14 19 11 12 31 11 12 31 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 13 18 27 18 0.1512 -179.7015 179.8727 0.0201 -179.9428 -0.3375 0.3294 179.9347 -0.1512 -179.8727 179.7015 -0.0201 179.9428 0.3375 -0.3294 -179.9347 -0.5289 -177.5666 179.834 2.7963 0.5289 177.5666 -179.834 -2.7963 -33.0254 -149.8959 88.5393 149.8959 33.0254 -88.5393 5.4753 -176.275 -175.679 2.5708 -133.2816 -8.0019 107.218 47.9657 173.2454 -71.5347 -1.8013 176.7993 -5.4753 176.275 175.679 -2.5708 133.2816 8.0019 -107.218 -47.9657 -173.2454 71.5347 1.8013 -176.7993 0.0 178.0091 -178.0091 0.0 -1.1528 179.3826 176.7109 -2.7537 1.1528 -179.3826 -176.7109 2.7537 -178.4443 0.7943 1.6364 -179.125 -0.315 179.763 -0.8051 179.9646 178.6647 -0.5656 178.4443 -0.7943 -1.6364 179.125 0.315 -179.763 0.8051 -179.9646 -178.6647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 368 A 347 A 347 619 368 76 76 1656.5842848188 31 31 31 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 -0.0250530201 0.000000 1.393176 0.000000 2.402745 1.393176 0.000000 2.746866 2.396184 1.385724 0.000000 1.385724 2.396184 2.746866 2.341089 0.000000 1.090063 2.171995 3.403601 3.836329 2.141947 0.000000 2.161924 1.091954 2.161924 3.391193 3.391193 2.516178 0.000000 3.403601 2.171995 1.090063 2.141947 3.836329 4.326825 2.516178 0.000000 3.840252 3.417266 2.193660 1.096132 3.298779 4.928629 4.337300 2.529802 0.000000 2.193660 3.417266 3.840252 3.298779 1.096132 2.529802 4.337300 4.928629 4.135015 0.000000 2.375331 2.754561 2.375331 1.345639 1.345639 3.352991 3.846513 3.352991 2.067784 2.067784 0.000000 5.033882 5.250051 4.404034 3.043408 3.879980 5.973649 6.309107 4.997981 2.569968 4.103031 2.699027 0.000000 4.404034 5.250051 5.033882 3.879980 3.043408 4.997981 6.309107 5.973649 4.103031 2.569968 2.699027 2.474023 0.000000 5.930354 6.331148 5.623631 4.305604 4.689473 6.755667 7.391685 6.265564 3.929893 4.641432 3.739297 1.413940 2.376600 0.000000 5.623631 6.331148 5.930354 4.689473 4.305604 6.265564 7.391685 6.755667 4.641432 3.929893 3.739297 2.376600 1.413940 1.474925 0.000000 6.808952 6.644022 5.483060 4.315558 5.873986 7.835051 7.584525 5.660305 3.382951 6.284288 4.582000 2.286532 4.691438 2.717733 4.170196 0.000000 7.175459 7.444838 6.607125 5.322716 5.996950 8.032834 8.472982 7.100753 4.753026 6.005969 4.975983 2.419833 3.731094 1.389805 2.596133 2.404467 0.000000 5.483060 6.644022 6.808952 5.873986 4.315558 5.660305 7.584525 7.835051 6.284288 3.382951 4.582000 4.691438 2.286532 4.170196 2.717733 6.783026 5.281530 0.000000 6.607125 7.444838 7.175459 5.996950 5.322716 7.100753 8.472982 8.032834 6.005969 4.753026 4.975983 3.731094 2.419833 2.596133 1.389805 5.281530 3.260064 2.404467 0.000000 7.560521 7.578864 6.540823 5.320162 6.504941 8.517008 8.555946 6.829770 4.524029 6.724034 5.318647 2.730304 4.718075 2.383430 3.808853 1.394298 1.395796 6.522020 4.632272 0.000000 7.396764 7.042174 5.770947 4.754808 6.592961 8.457704 7.901794 5.742916 3.718847 7.118461 5.272064 3.263556 5.717881 3.812716 5.261014 1.095273 3.400608 7.850851 6.372680 2.161126 0.000000 7.985873 8.349671 7.589214 6.320196 6.779701 8.775439 9.375900 8.116841 5.811261 6.663542 5.869901 3.425423 4.253797 2.172682 2.917689 3.403211 1.093253 5.387254 3.094762 2.168389 4.315145 0.000000 6.540823 7.578864 7.560521 6.504941 5.320162 6.829770 8.555946 8.517008 6.724034 4.524029 5.318647 4.718075 2.730304 3.808853 2.383430 6.522020 4.632272 1.394298 1.395796 5.984450 7.615212 4.482104 0.000000 5.770948 7.042174 7.396764 6.592961 4.754808 5.742916 7.901794 8.457704 7.118461 3.718847 5.272064 5.717881 3.263556 5.261014 3.812716 7.850851 6.372680 1.095273 3.400608 7.615212 8.909923 6.444367 2.161126 0.000000 7.589214 8.349671 7.985873 6.779701 6.320196 8.116841 9.375900 8.775439 6.663542 5.811261 5.869901 4.253797 3.425423 2.917689 2.172682 5.387254 3.094762 3.403211 1.093253 4.482104 6.444367 2.571222 2.168389 4.315145 0.000000 8.601518 8.563528 7.483983 6.314673 7.575614 9.562296 9.510319 7.685470 5.469779 7.800932 6.386722 3.820467 5.753724 3.386747 4.743911 2.157609 2.169997 7.443277 5.394349 1.091464 2.486889 2.516255 6.779665 8.534873 5.056490 0.000000 7.483983 8.563528 8.601518 7.575614 6.314673 7.685470 9.510319 9.562296 7.800932 5.469780 6.386722 5.753724 3.820467 4.743911 3.386747 7.443277 5.394349 2.157609 2.169997 6.779665 8.534873 5.056490 1.091464 2.486889 2.516255 7.481484 0.000000 3.817017 4.328381 3.817017 2.525532 2.525532 4.667185 5.420218 4.667185 2.619305 2.619305 1.574604 1.612056 1.612056 2.463624 2.463624 3.839177 3.784700 3.839177 3.784700 4.324355 4.722203 4.633669 4.324355 4.722203 4.633669 5.415433 5.415433 0.000000 4.334793 5.450470 5.567324 4.623369 3.079619 4.646653 6.431182 6.600708 5.082622 2.197583 3.303773 3.787597 1.333856 3.646341 2.409142 6.019780 4.946783 1.335513 2.812698 6.015427 7.038672 5.321315 2.405733 2.070082 3.905887 7.029223 3.377576 2.658078 0.000000 5.567324 5.450470 4.334793 3.079619 4.623369 6.600708 6.431182 4.646653 2.197583 5.082622 3.303773 1.333856 3.787597 2.409142 3.646341 1.335513 2.812698 6.019780 4.946783 2.405733 2.070082 3.905887 6.015427 7.038672 5.321315 3.377576 7.029223 2.658078 5.079467 0.000000 4.889613 5.369007 4.889613 3.771570 3.771570 5.626635 6.373728 5.626635 3.746726 3.746726 3.103900 3.204140 3.204140 4.017179 4.017179 4.933624 5.145798 4.933624 5.145798 5.528791 5.634807 5.955901 5.528791 5.634807 5.955901 6.539362 6.539362 2.280645 3.819853 3.819853 0.000000 C15H11BIN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.8960699999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,31,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2,19.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2I/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.3403,-1.2014,-1.7901;-3.967,0,-2.114;-3.3403,1.2014,-1.7901;-2.111,1.1705,-1.1512;-2.111,-1.1705,-1.1512;-3.7966,-2.1634,-2.0236;-4.9381,0,-2.6132;-3.7966,2.1634,-2.0236;-1.551,2.0675,-.8625;-1.551,-2.0675,-.8625;-1.5196,0,-.8498;.8342,1.237,-.3873;.8342,-1.237,-.3873;2.1383,.7375,-.6088;2.1383,-.7375,-.6088;1.5546,3.3915,-.6468;3.1817,1.63,-.8236;1.5546,-3.3915,-.6468;3.1817,-1.63,-.8236;2.8774,2.9922,-.8334;1.2943,4.455,-.677;4.2061,1.2856,-.9888;2.8774,-2.9922,-.8334;1.2943,-4.455,-.677;4.2061,-1.2856,-.9888;3.6549,3.7407,-.9965;3.6549,-3.7407,-.9965;-.1503,0,-.0724;.5502,-2.5397,-.425;.5502,2.5397,-.425;-.6945,0,2.1424; 0.2859810 0.2252657 0.2140718 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 367 367 367 367 367 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1064.37164935913 -1064.37164936 1 8.719203788847e+02 -5.721420220869e+03 2.128568960826e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572584184 LenY= 1572448319 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. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 9309 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.15D-14 1.04D-09 XBig12= 1.51D+02 5.80D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.15D-14 1.04D-09 XBig12= 1.84D+01 6.61D-01. 93 vectors produced by pass 2 Test12= 2.15D-14 1.04D-09 XBig12= 3.96D-01 9.65D-02. 93 vectors produced by pass 3 Test12= 2.15D-14 1.04D-09 XBig12= 5.50D-03 9.92D-03. 93 vectors produced by pass 4 Test12= 2.15D-14 1.04D-09 XBig12= 6.27D-05 9.84D-04. 93 vectors produced by pass 5 Test12= 2.15D-14 1.04D-09 XBig12= 4.06D-07 9.33D-05. 93 vectors produced by pass 6 Test12= 2.15D-14 1.04D-09 XBig12= 2.26D-09 6.29D-06. 50 vectors produced by pass 7 Test12= 2.15D-14 1.04D-09 XBig12= 1.24D-11 3.71D-07. 3 vectors produced by pass 8 Test12= 2.15D-14 1.04D-09 XBig12= 6.25D-14 3.08D-08. 3 vectors produced by pass 9 Test12= 2.15D-14 1.04D-09 XBig12= 3.48D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.66D-15 Solved reduced A of dimension 707 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.213 -0.000 252.821 1.677 0.000 150.676 267.279 -0.000 294.426 -2.326 0.000 179.346 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT5139.600S Tue Sep 3 13:48:18 2024 -14.53849 -14.43575 -14.43574 -10.37962 -10.37961 -10.36404 -10.34944 -10.34942 -10.32875 -10.32875 -10.31624 -10.31613 -10.30904 -10.30902 -10.30591 -10.30584 -10.30582 -10.30578 -6.90173 -6.86391 -4.92066 -4.91097 -4.91040 -1.95484 -1.95200 -1.95147 -1.94321 -1.94320 -1.11182 -1.03388 -1.02718 -0.94886 -0.92106 -0.90455 -0.88279 -0.87311 -0.81801 -0.77499 -0.77331 -0.74811 -0.74198 -0.72060 -0.69052 -0.68125 -0.67606 -0.62221 -0.62049 -0.59817 -0.58928 -0.58411 -0.58201 -0.55735 -0.55712 -0.54642 -0.53840 -0.50669 -0.50183 -0.49634 -0.49254 -0.48716 -0.47813 -0.47434 -0.47153 -0.43935 -0.43267 -0.41421 -0.39134 -0.38514 -0.37345 -0.35884 -0.33387 -0.32269 -0.32223 -0.29921 -0.29318 -0.28311 -0.01975 0.01593 0.01894 0.02748 0.06282 0.09920 0.12091 0.14411 0.14742 0.15892 0.16743 0.18044 0.18254 0.19037 0.20527 0.20970 0.21524 0.22779 0.23141 0.23963 0.26008 0.26037 0.26649 0.27933 0.30475 0.30672 0.32017 0.32181 0.33272 0.34187 0.34210 0.34609 0.35898 0.36544 0.36733 0.38654 0.40397 0.41253 0.42947 0.43329 0.44081 0.45200 0.45432 0.45666 0.47271 0.48307 0.49014 0.50023 0.50363 0.50994 0.51009 0.52607 0.52878 0.53189 0.53327 0.53530 0.54126 0.54642 0.55176 0.55194 0.55911 0.56191 0.57327 0.58298 0.58782 0.59919 0.60024 0.60723 0.62460 0.63221 0.64635 0.64724 0.65174 0.68220 0.68976 0.69155 0.69823 0.69831 0.71167 0.71271 0.72546 0.72577 0.73323 0.73359 0.75138 0.75201 0.76368 0.76475 0.76752 0.77482 0.78271 0.78428 0.79055 0.80522 0.81072 0.81563 0.82477 0.83975 0.84509 0.85154 0.85893 0.85895 0.87475 0.87915 0.89248 0.89967 0.92895 0.94283 0.95467 0.96033 0.96798 0.98819 1.02595 1.02712 1.03822 1.04006 1.04417 1.09201 1.10180 1.11780 1.12141 1.15669 1.16058 1.18095 1.19206 1.20387 1.20487 1.25065 1.27693 1.29325 1.29506 1.30203 1.30441 1.31927 1.32657 1.32844 1.33311 1.34555 1.34620 1.35958 1.36634 1.36828 1.37092 1.37956 1.40280 1.41229 1.42890 1.44180 1.46844 1.49342 1.49497 1.54868 1.58055 1.58312 1.58962 1.59641 1.65143 1.66626 1.68976 1.73720 1.74910 1.76328 1.76907 1.77597 1.78461 1.79590 1.80220 1.81178 1.81206 1.81888 1.82720 1.82935 1.83652 1.84908 1.85155 1.86281 1.86675 1.88215 1.89959 1.91537 1.93015 1.95997 1.96764 1.97426 1.98562 1.99210 2.01477 2.02549 2.02883 2.02932 2.03798 2.04186 2.05916 2.06484 2.07341 2.07414 2.09833 2.10445 2.11914 2.13348 2.17910 2.17969 2.18590 2.21685 2.23607 2.23722 2.25706 2.25904 2.27829 2.30334 2.31569 2.33435 2.35596 2.36431 2.36678 2.39619 2.40028 2.40135 2.44810 2.46419 2.47109 2.47189 2.47543 2.50399 2.52430 2.53388 2.55016 2.58810 2.62536 2.64553 2.65022 2.65808 2.67155 2.71036 2.71884 2.73163 2.73958 2.76419 2.77281 2.77595 2.79810 2.80098 2.83258 2.84447 2.84528 2.91707 2.92731 2.93336 2.95440 2.96050 3.01469 3.05277 3.07019 3.08645 3.11080 3.14486 3.17337 3.18140 3.19164 3.21639 3.26266 3.37991 3.44139 3.49716 3.63701 3.72727 3.75874 18.90460 18.90595 19.17826 56.70705 1-A. Mulliken charges: 1 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 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N I -0.049547 0.060568 -0.049547 0.127778 0.127778 0.057395 0.057275 0.057395 0.091040 0.091040 -0.122330 0.013691 0.013691 0.002049 0.002049 0.039362 -0.001937 0.039362 -0.001937 -0.054542 0.028849 0.015511 -0.054542 0.028849 0.015511 0.025178 0.025178 -0.072238 -0.168340 -0.168340 -0.176249 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 12 13 14 15 16 17 18 19 20 23 28 29 30 31 C C C C C N C C C C C C C C C C B N N I 0.007848 0.117843 0.007848 0.218818 0.218818 -0.122330 0.013691 0.013691 0.002049 0.002049 0.068211 0.013574 0.068211 0.013574 -0.029364 -0.029364 -0.072238 -0.168340 -0.168340 -0.176249 0.00000 -7.94386244e-01 1.89522660e-08 -2.36378681e+00 2.42212830e+02 -4.57111355e-07 2.52820987e+02 1.67654693e+00 4.29600523e-07 1.50675682e+02 -3.4027 -2.1347 0.0005 0.0007 0.0007 5.9595 48.0702 55.5213 64.4337 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.0699 55.5208 64.4337 66.0069 103.2304 122.1270 148.5039 191.1961 210.6982 227.6399 264.6005 290.6834 314.1862 411.6202 418.1348 436.7696 457.2792 480.6366 492.4443 504.0331 600.9643 628.3223 637.5171 663.4766 665.0607 672.0234 724.1806 730.5609 794.0898 795.1139 803.1262 817.3611 841.8925 870.9060 901.4072 912.8535 917.7700 973.5481 978.2717 1019.2467 1019.3794 1036.4056 1037.9021 1055.6979 1069.7927 1078.1727 1086.3622 1088.3143 1090.3579 1124.6290 1125.3161 1146.8361 1154.3843 1175.9474 1188.6888 1200.7053 1266.4373 1274.8956 1291.4314 1317.8445 1323.7115 1340.0043 1370.9258 1400.4538 1453.3625 1460.4055 1519.8923 1520.6904 1528.8248 1542.4721 1648.7824 1658.6456 1667.3801 1687.7766 1693.4903 1722.9567 3171.6291 3175.3032 3181.6358 3181.9026 3198.6292 3200.0636 3223.6902 3228.2304 3228.4901 3246.5769 3249.8487 6.0939 5.7570 9.2631 4.8429 5.3790 5.5398 4.7230 7.0635 5.5682 6.3000 5.4057 5.8393 4.6740 7.9495 2.9005 4.4597 4.4821 3.9131 3.8592 5.9725 3.9780 6.7645 7.5469 5.4337 6.6200 7.5009 3.2788 2.3397 1.5978 3.0605 2.3037 1.4226 6.2313 3.0750 6.8515 6.8009 1.2497 1.3713 1.4621 1.4121 1.3824 1.3615 9.1734 4.7602 1.3554 1.3581 2.3453 1.9323 2.1564 1.5711 2.0765 1.3988 2.0320 1.1192 2.4812 2.4315 1.4800 2.6781 3.0254 2.7336 1.9172 5.8572 3.0462 1.2531 2.5138 4.4484 2.6378 3.2449 2.5595 2.1332 6.5710 6.9741 6.4763 8.1279 7.2934 5.1520 1.0992 1.1017 1.0914 1.0919 1.0921 1.0920 1.0913 1.0980 1.0981 1.0956 1.0999 0.0083 0.0105 0.0227 0.0124 0.0338 0.0487 0.0614 0.1521 0.1456 0.1923 0.2230 0.2907 0.2718 0.7936 0.2988 0.5013 0.5522 0.5326 0.5514 0.8940 0.8465 1.5734 1.8072 1.4093 1.7252 1.9959 1.0131 0.7357 0.5936 1.1400 0.8755 0.5599 2.6022 1.3742 3.2800 3.3390 0.6202 0.7657 0.8244 0.8643 0.8464 0.8617 5.8223 3.1258 0.9140 0.9302 1.6308 1.3484 1.5105 1.1708 1.5493 1.0839 1.5954 0.9119 2.0656 2.0653 1.3985 2.5646 2.9729 2.7972 1.9793 6.1966 3.3732 1.4480 3.1284 5.5898 3.5901 4.4212 3.5246 2.9903 10.5247 11.3044 10.6082 13.6414 12.3239 9.0111 6.5148 6.5445 6.5094 6.5137 6.5832 6.5883 6.6820 6.7420 6.7433 6.8040 6.8444 4.0989 0.5499 0.2157 0.0055 0.5804 2.5668 0.2582 1.3282 2.5483 6.7021 1.2675 4.2106 0.8372 0.5572 0.0362 0.6229 6.0167 0.0896 2.9710 5.7941 0.0269 18.0481 0.9766 72.3068 0.0397 0.3715 20.2941 95.8939 0.0000 4.9085 8.0498 29.4218 5.8418 0.3595 9.9753 39.7839 0.1700 0.6707 0.0980 0.0006 0.0113 3.0165 5.8947 12.0359 1.8483 0.0439 0.7359 0.4097 0.0404 0.9370 23.3723 11.6354 26.1992 3.8627 2.8545 38.0445 21.8082 79.1825 6.7717 34.0184 4.3905 1.5843 2.4527 0.5300 46.7828 20.1566 22.4147 4.4261 27.1039 32.5461 15.2962 9.9192 3.0393 3.2742 8.3220 31.1697 48.2574 142.8925 25.6451 6.6280 6.5132 11.9951 0.2884 19.2497 11.6600 0.0091 2.1604 0.13 0.00 -0.14 0.17 0.00 -0.21 0.13 -0.00 -0.14 0.06 -0.00 -0.00 0.06 0.00 -0.00 0.15 0.00 -0.19 0.23 0.00 -0.33 0.15 -0.00 -0.19 0.03 0.00 0.05 0.03 -0.00 0.05 0.03 0.00 0.06 -0.00 0.00 0.07 -0.00 -0.00 0.07 -0.03 -0.00 -0.07 -0.03 0.00 -0.07 -0.02 0.00 -0.01 -0.05 -0.00 -0.20 -0.02 -0.00 -0.01 -0.05 0.00 -0.20 -0.05 -0.00 -0.17 -0.02 0.00 0.03 -0.07 -0.01 -0.32 -0.05 0.00 -0.17 -0.02 -0.00 0.03 -0.07 0.01 -0.32 -0.06 -0.00 -0.26 -0.06 0.00 -0.26 0.01 0.00 0.11 0.00 -0.00 0.10 0.00 0.00 0.10 -0.03 -0.00 0.09 -0.03 -0.11 0.14 0.00 -0.13 -0.00 0.03 -0.11 -0.14 0.03 -0.08 -0.13 -0.03 -0.08 0.13 -0.06 -0.13 0.24 0.00 -0.16 -0.00 0.06 -0.13 -0.24 0.04 -0.06 -0.20 -0.04 -0.06 0.20 -0.00 -0.06 0.00 0.00 -0.02 0.02 -0.00 -0.02 -0.02 0.01 -0.02 0.04 -0.01 -0.02 -0.04 0.03 -0.01 0.17 0.03 -0.02 0.15 -0.03 -0.01 -0.17 -0.03 -0.02 -0.15 0.04 -0.01 0.22 0.04 -0.01 0.21 0.03 -0.02 0.18 -0.04 -0.01 -0.22 -0.04 -0.01 -0.21 -0.03 -0.02 -0.18 0.05 -0.01 0.31 -0.05 -0.01 -0.31 -0.00 -0.02 0.00 -0.01 -0.02 -0.07 0.01 -0.02 0.07 0.00 0.08 0.00 -0.01 0.00 -0.20 0.03 0.00 -0.29 -0.01 -0.00 -0.20 -0.09 -0.00 -0.06 -0.09 0.00 -0.06 0.02 0.00 -0.26 0.10 0.00 -0.42 0.02 -0.00 -0.26 -0.11 0.00 -0.02 -0.11 -0.00 -0.02 -0.12 -0.00 -0.00 -0.11 -0.00 -0.03 -0.11 0.00 -0.03 -0.10 0.00 0.05 -0.10 -0.00 0.05 -0.11 0.00 0.03 -0.09 0.01 0.13 -0.11 -0.00 0.03 -0.09 -0.01 0.13 -0.09 0.01 0.12 -0.11 0.00 0.01 -0.07 0.02 0.20 -0.09 -0.01 0.12 -0.11 -0.00 0.01 -0.07 -0.02 0.20 -0.08 0.01 0.19 -0.08 -0.01 0.19 -0.10 -0.00 -0.03 -0.12 0.00 -0.04 -0.12 -0.00 -0.04 0.16 0.00 0.03 0.10 -0.02 -0.23 -0.00 -0.02 0.00 -0.10 -0.02 0.23 -0.09 -0.04 0.21 0.09 -0.04 -0.21 0.18 -0.02 -0.41 -0.00 -0.00 0.00 -0.18 -0.02 0.41 -0.15 -0.05 0.34 0.15 -0.05 -0.34 0.00 -0.05 0.00 -0.01 -0.05 -0.00 0.01 -0.05 0.00 -0.00 -0.04 0.01 0.00 -0.04 -0.01 -0.02 -0.04 0.05 -0.01 -0.03 0.04 0.02 -0.04 -0.05 0.01 -0.03 -0.04 -0.01 -0.03 0.06 -0.02 -0.04 0.07 0.00 -0.02 0.05 0.01 -0.03 -0.06 0.02 -0.04 -0.07 -0.00 -0.02 -0.05 -0.02 -0.03 0.08 0.02 -0.03 -0.08 0.00 -0.05 0.00 0.02 -0.05 -0.02 -0.02 -0.05 0.02 -0.00 0.08 -0.00 -0.02 -0.00 0.00 -0.03 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.00 -0.02 -0.01 0.00 -0.02 -0.03 -0.00 0.01 -0.04 0.00 0.03 -0.03 0.00 0.01 -0.02 -0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 -0.03 -0.01 0.00 -0.02 -0.01 -0.00 -0.02 -0.04 0.00 -0.16 -0.04 -0.00 -0.16 0.02 0.02 0.27 -0.03 0.01 -0.12 0.02 -0.02 0.27 -0.03 -0.01 -0.12 -0.00 0.02 0.11 0.05 0.04 0.48 -0.05 0.01 -0.24 -0.00 -0.02 0.11 0.05 -0.04 0.48 -0.05 -0.01 -0.24 0.01 0.02 0.18 0.01 -0.02 0.18 -0.01 -0.00 -0.03 0.01 -0.02 0.19 0.01 0.02 0.19 0.02 0.00 -0.06 -0.14 0.13 0.03 -0.00 0.20 -0.00 0.14 0.13 -0.03 0.13 -0.01 -0.02 -0.13 -0.01 0.02 -0.26 0.18 0.05 -0.00 0.30 -0.00 0.26 0.18 -0.05 0.21 -0.06 -0.01 -0.21 -0.06 0.01 -0.00 -0.07 0.00 -0.04 -0.11 0.01 0.04 -0.11 -0.01 -0.03 -0.04 -0.00 0.03 -0.04 0.00 -0.17 -0.07 0.03 -0.08 0.01 -0.02 0.17 -0.07 -0.03 0.08 0.01 0.02 -0.15 -0.00 -0.00 -0.22 -0.08 0.05 -0.07 0.07 -0.04 0.15 -0.00 0.00 0.22 -0.08 -0.05 0.07 0.07 0.04 -0.19 0.04 -0.02 0.19 0.04 0.02 -0.00 -0.13 0.00 0.11 -0.12 -0.04 -0.11 -0.12 0.04 -0.00 0.04 0.00 -0.02 0.04 -0.02 -0.00 0.06 -0.00 0.02 0.04 0.02 0.02 0.01 0.02 -0.02 0.01 -0.02 -0.04 0.06 -0.04 0.00 0.08 -0.00 0.04 0.06 0.04 0.05 -0.01 0.01 -0.05 -0.01 -0.01 -0.00 -0.01 0.00 -0.02 -0.00 -0.09 0.02 -0.00 0.09 0.00 0.01 0.02 -0.00 0.01 -0.02 -0.03 -0.00 -0.15 0.03 0.02 0.21 0.03 -0.00 0.15 -0.03 0.02 -0.21 0.02 0.02 0.14 -0.05 -0.01 -0.29 0.07 0.03 0.40 -0.02 0.02 -0.14 0.05 -0.01 0.29 -0.07 0.03 -0.40 0.04 0.02 0.27 -0.04 0.02 -0.27 -0.00 0.00 -0.00 0.04 -0.01 0.23 -0.04 -0.01 -0.23 -0.00 -0.02 0.00 -0.12 0.00 -0.06 -0.11 -0.00 -0.10 -0.12 -0.00 -0.06 -0.13 -0.00 -0.02 -0.13 0.00 -0.02 -0.10 0.00 -0.08 -0.08 -0.00 -0.15 -0.10 -0.00 -0.08 -0.14 0.00 -0.03 -0.14 -0.00 -0.03 -0.12 0.00 -0.00 -0.01 0.02 -0.13 -0.01 -0.02 -0.13 -0.03 -0.02 -0.13 -0.03 0.02 -0.13 0.19 -0.02 0.01 0.06 -0.10 -0.03 0.19 0.02 0.01 0.06 0.10 -0.03 0.18 -0.09 0.07 0.27 0.00 0.06 0.04 -0.20 0.00 0.18 0.09 0.07 0.27 -0.00 0.06 0.04 0.20 0.00 0.25 -0.13 0.19 0.25 0.13 0.19 -0.04 0.00 -0.07 0.10 -0.05 -0.10 0.10 0.05 -0.10 -0.03 -0.00 0.10 0.05 -0.00 0.05 0.17 0.00 -0.17 0.05 0.00 0.05 -0.08 0.00 0.29 -0.08 -0.00 0.29 0.08 -0.00 -0.03 0.32 0.00 -0.47 0.08 0.00 -0.03 -0.11 -0.00 0.36 -0.11 0.00 0.36 -0.09 -0.00 0.27 -0.01 0.00 -0.04 -0.01 -0.00 -0.04 -0.01 -0.00 -0.03 -0.01 0.00 -0.03 0.02 -0.00 -0.01 0.01 -0.01 0.01 0.02 0.00 -0.01 0.01 0.01 0.01 0.03 -0.01 0.03 0.03 -0.00 -0.01 0.01 -0.03 0.04 0.03 0.01 0.03 0.03 0.00 -0.01 0.01 0.03 0.04 0.04 -0.02 0.07 0.04 0.02 0.07 0.01 0.00 0.04 0.01 -0.01 -0.03 0.01 0.01 -0.03 -0.01 -0.00 -0.07 -0.09 0.00 -0.04 -0.10 -0.00 -0.06 -0.09 -0.00 -0.04 -0.10 -0.01 -0.02 -0.10 0.01 -0.02 -0.09 0.00 -0.04 -0.09 -0.00 -0.08 -0.09 -0.00 -0.04 -0.11 0.00 -0.01 -0.11 -0.00 -0.01 -0.08 -0.00 -0.01 -0.02 0.02 0.17 -0.02 -0.02 0.17 -0.04 -0.02 0.21 -0.04 0.02 0.21 0.10 -0.04 -0.01 -0.00 -0.12 0.01 0.10 0.04 -0.01 -0.00 0.12 0.01 0.06 -0.12 -0.16 0.16 -0.03 -0.05 -0.04 -0.21 -0.05 0.06 0.12 -0.16 0.16 0.03 -0.05 -0.04 0.21 -0.05 0.07 -0.17 -0.38 0.07 0.17 -0.38 -0.07 0.00 0.07 0.06 -0.04 0.16 0.06 0.04 0.16 0.03 0.00 -0.06 0.14 0.02 0.07 -0.00 -0.08 0.00 -0.14 0.02 -0.07 -0.12 0.21 -0.07 0.12 0.21 0.07 0.27 -0.06 0.14 -0.00 -0.23 0.00 -0.27 -0.06 -0.14 -0.20 0.28 -0.11 0.20 0.28 0.11 -0.00 0.28 0.00 0.02 -0.07 0.07 -0.02 -0.07 -0.07 0.01 -0.06 0.04 -0.01 -0.06 -0.04 -0.09 -0.07 -0.04 -0.01 -0.03 0.06 0.09 -0.07 0.04 0.01 -0.03 -0.06 -0.08 -0.04 0.01 -0.13 -0.09 -0.12 0.01 0.01 0.08 0.08 -0.04 -0.01 0.13 -0.09 0.12 -0.01 0.01 -0.08 -0.11 -0.02 -0.02 0.11 -0.02 0.02 -0.00 0.02 0.00 0.05 -0.09 -0.03 -0.05 -0.09 0.03 0.00 0.00 -0.00 -0.14 0.02 -0.05 -0.12 -0.00 -0.15 -0.14 -0.02 -0.05 -0.16 -0.02 0.02 -0.16 0.02 0.02 -0.12 0.00 -0.04 -0.07 -0.00 -0.25 -0.12 -0.00 -0.04 -0.19 -0.00 0.03 -0.19 0.00 0.03 -0.09 0.00 0.00 0.15 -0.04 0.01 0.15 0.04 0.01 0.20 0.02 0.03 0.20 -0.02 0.03 -0.05 0.04 0.02 0.11 0.16 -0.01 -0.05 -0.04 0.02 0.11 -0.16 -0.01 -0.03 0.15 -0.05 -0.15 0.01 0.04 0.14 0.29 -0.03 -0.03 -0.15 -0.05 -0.15 -0.01 0.04 0.14 -0.29 -0.03 -0.10 0.21 -0.11 -0.10 -0.21 -0.11 0.07 0.00 -0.03 0.05 0.07 0.05 0.05 -0.07 0.05 -0.01 -0.00 0.01 -0.04 -0.01 -0.01 -0.00 0.01 -0.00 0.04 -0.01 0.01 0.03 -0.06 0.02 -0.03 -0.06 -0.02 -0.07 0.00 -0.02 -0.00 0.04 -0.00 0.07 0.00 0.02 0.04 -0.07 0.05 -0.04 -0.07 -0.05 -0.00 -0.07 0.00 0.02 0.02 0.17 -0.02 0.02 -0.17 0.02 0.02 0.13 -0.02 0.02 -0.13 -0.00 0.00 -0.14 0.04 0.01 0.19 0.00 0.00 0.14 -0.04 0.01 -0.19 0.00 0.00 -0.12 -0.04 -0.01 -0.37 0.05 0.00 0.29 -0.00 0.00 0.12 0.04 -0.01 0.37 -0.05 0.00 -0.29 -0.03 -0.01 -0.31 0.03 -0.01 0.31 0.00 -0.02 0.00 -0.04 0.03 -0.17 0.04 0.03 0.17 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.02 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.02 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.05 -0.18 0.03 0.05 0.18 0.03 0.09 -0.06 0.01 0.09 0.06 0.01 -0.07 -0.29 0.05 0.09 -0.14 -0.09 -0.07 0.29 0.05 0.09 0.14 -0.09 -0.04 -0.18 0.07 -0.09 -0.29 0.07 0.08 -0.12 -0.20 -0.04 0.18 0.07 -0.09 0.29 0.07 0.08 0.12 -0.20 -0.13 -0.07 0.13 -0.13 0.07 0.13 0.01 0.00 0.04 -0.08 0.28 -0.05 -0.08 -0.28 -0.05 0.00 0.00 -0.00 -0.09 -0.00 0.18 0.00 -0.00 -0.00 0.09 -0.00 -0.18 -0.10 0.00 0.19 0.10 0.00 -0.19 -0.18 -0.00 0.37 0.00 -0.01 -0.00 0.18 -0.00 -0.37 -0.23 0.00 0.43 0.23 0.00 -0.43 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 0.03 -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 -0.03 -0.05 0.00 0.03 -0.05 -0.03 -0.01 -0.22 -0.03 0.01 -0.22 -0.03 -0.06 -0.11 0.05 -0.02 0.16 -0.03 0.06 -0.11 0.05 0.02 0.16 -0.01 -0.04 -0.05 -0.05 -0.07 -0.25 0.11 -0.00 0.52 -0.01 0.04 -0.05 -0.05 0.07 -0.25 0.11 0.00 0.52 -0.03 -0.02 -0.03 -0.03 0.02 -0.03 0.01 0.00 0.02 0.02 0.03 0.21 0.02 -0.03 0.21 -0.00 -0.00 0.00 0.02 0.02 -0.12 -0.14 -0.00 0.12 0.02 -0.02 -0.12 -0.00 -0.02 -0.05 -0.00 0.02 -0.05 0.12 0.01 -0.26 -0.25 -0.00 0.34 0.12 -0.01 -0.26 0.01 -0.00 -0.15 0.01 0.00 -0.15 -0.08 -0.00 0.21 0.02 0.00 0.13 0.02 -0.00 0.13 -0.01 0.01 -0.07 -0.01 -0.01 -0.07 0.00 0.01 -0.09 -0.01 0.03 -0.06 0.00 -0.01 -0.09 -0.01 -0.03 -0.06 0.04 0.04 0.12 -0.05 -0.00 -0.26 -0.02 0.02 -0.13 0.04 -0.04 0.12 -0.05 0.00 -0.26 -0.02 -0.02 -0.13 0.06 0.04 0.24 0.06 -0.04 0.24 0.00 -0.00 0.27 0.02 -0.00 -0.02 0.02 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.00 -0.01 -0.02 -0.02 -0.01 0.00 -0.00 0.01 0.00 0.02 -0.01 -0.00 0.02 -0.02 0.01 -0.02 -0.02 -0.01 -0.00 -0.01 0.00 0.06 -0.00 0.23 -0.06 -0.00 -0.23 0.05 0.02 0.14 -0.05 0.02 -0.14 0.00 -0.01 -0.04 0.00 0.02 -0.12 -0.00 -0.01 0.04 -0.00 0.02 0.12 0.04 0.04 0.13 -0.06 -0.03 -0.24 -0.06 0.02 -0.53 -0.04 0.04 -0.13 0.06 -0.03 0.24 0.06 0.02 0.53 0.02 0.05 0.13 -0.02 0.05 -0.13 -0.00 -0.03 0.00 -0.00 -0.03 0.10 0.00 -0.03 -0.10 -0.00 0.00 -0.00 0.08 -0.01 -0.11 -0.04 -0.00 0.17 0.08 0.01 -0.11 0.02 0.02 -0.01 0.02 -0.02 -0.01 0.15 -0.00 -0.29 -0.15 -0.00 0.38 0.15 0.00 -0.29 0.08 0.00 -0.09 0.08 -0.00 -0.09 -0.13 -0.00 0.20 -0.02 -0.02 -0.15 -0.02 0.02 -0.15 0.03 -0.00 0.06 0.03 0.00 0.06 0.01 -0.01 0.10 0.03 0.00 0.05 0.01 0.01 0.10 0.03 -0.00 0.05 -0.02 -0.01 -0.12 0.03 0.00 0.31 0.04 0.02 0.13 -0.02 0.01 -0.12 0.03 -0.00 0.31 0.04 -0.02 0.13 -0.05 -0.00 -0.23 -0.05 0.00 -0.23 -0.03 0.00 -0.10 -0.00 0.02 -0.01 -0.00 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.17 -0.12 -0.08 -0.17 -0.12 0.08 0.18 0.02 -0.06 -0.18 0.02 0.06 -0.01 -0.03 0.02 0.17 0.16 -0.01 0.01 -0.03 -0.02 -0.17 0.16 0.01 0.04 0.16 -0.05 -0.18 -0.07 0.10 0.24 0.31 0.08 -0.04 0.16 0.05 0.18 -0.07 -0.10 -0.24 0.31 -0.08 -0.06 0.27 -0.03 0.06 0.27 0.03 0.00 -0.05 0.00 -0.12 -0.16 -0.01 0.12 -0.16 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 -0.00 0.00 -0.01 -0.00 0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 0.02 0.04 0.02 0.21 -0.04 0.02 -0.21 0.03 0.00 0.17 0.03 -0.00 0.09 -0.03 0.00 -0.17 -0.03 -0.00 -0.09 -0.02 -0.01 -0.14 0.07 0.02 0.41 -0.01 -0.02 -0.10 0.02 -0.01 0.14 -0.07 0.02 -0.41 0.01 -0.02 0.10 -0.08 -0.02 -0.42 0.08 -0.02 0.42 -0.00 -0.00 -0.00 0.04 -0.01 0.15 -0.04 -0.01 -0.15 -0.00 -0.00 -0.00 -0.02 0.18 0.00 -0.25 0.00 -0.14 -0.02 -0.18 0.00 0.03 -0.16 0.00 0.03 0.16 0.00 0.17 0.06 0.13 -0.25 -0.00 -0.14 0.17 -0.06 0.13 -0.17 -0.03 -0.07 -0.17 0.03 -0.07 0.24 -0.00 0.11 0.03 0.10 -0.07 0.03 -0.10 -0.07 0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.03 0.03 0.07 0.05 -0.07 0.03 -0.03 -0.03 0.07 0.05 0.07 0.03 -0.07 -0.10 -0.05 0.13 0.07 0.23 0.08 -0.02 0.13 -0.07 0.10 -0.05 0.13 -0.07 0.23 0.08 0.02 0.13 -0.08 -0.09 -0.03 -0.08 0.09 -0.03 0.27 0.00 0.16 -0.11 -0.10 -0.05 -0.11 0.10 -0.05 -0.00 -0.00 -0.00 0.03 0.05 0.01 0.00 0.05 0.00 -0.03 0.05 -0.01 -0.03 -0.07 -0.03 0.03 -0.07 0.03 -0.02 0.08 -0.03 -0.00 -0.02 0.00 0.02 0.08 0.03 -0.04 -0.08 -0.01 0.04 -0.08 0.01 -0.00 -0.05 -0.00 0.02 0.12 -0.01 -0.02 0.12 0.01 0.11 0.15 -0.04 -0.11 0.15 0.04 -0.07 -0.16 0.00 0.31 -0.06 -0.06 0.07 -0.16 -0.00 -0.31 -0.06 0.06 -0.02 -0.14 0.03 0.14 -0.11 -0.05 0.31 -0.04 -0.06 0.02 -0.14 -0.03 -0.14 -0.11 0.05 -0.31 -0.04 0.06 -0.22 0.08 0.07 0.22 0.08 -0.07 -0.00 0.12 0.00 0.24 0.06 -0.05 -0.24 0.06 0.05 0.00 -0.00 -0.00 -0.03 0.03 0.06 -0.01 -0.00 -0.08 -0.03 -0.03 0.06 0.04 -0.03 -0.05 0.04 0.03 -0.05 -0.05 0.01 0.18 0.02 0.00 -0.15 -0.05 -0.01 0.18 0.01 -0.01 -0.06 0.01 0.01 -0.06 0.05 0.00 -0.01 -0.06 -0.12 -0.03 -0.06 0.12 -0.03 -0.06 -0.01 -0.03 -0.06 0.01 -0.03 0.06 -0.02 0.07 -0.10 0.07 0.07 0.06 0.02 0.07 -0.10 -0.07 0.07 0.05 0.10 -0.11 -0.05 -0.04 0.38 -0.09 -0.01 0.27 0.05 -0.10 -0.11 -0.05 0.04 0.38 -0.09 0.01 0.27 0.10 0.05 -0.06 0.10 -0.05 -0.06 -0.12 0.00 0.36 0.11 0.12 -0.09 0.11 -0.12 -0.09 0.00 0.00 -0.01 -0.19 -0.21 -0.10 0.00 -0.14 0.00 0.19 -0.21 0.10 0.18 0.22 0.09 -0.18 0.22 -0.09 -0.03 -0.31 -0.02 0.00 0.23 0.00 0.03 -0.31 0.02 0.14 0.27 0.06 -0.14 0.27 -0.06 0.00 0.13 0.00 -0.09 -0.01 0.01 0.09 -0.01 -0.01 -0.04 0.12 -0.02 0.04 0.12 0.02 0.03 -0.09 -0.00 0.06 0.02 -0.01 -0.03 -0.09 0.00 -0.06 0.02 0.01 0.07 0.00 -0.02 0.07 -0.09 0.01 0.02 -0.10 0.04 -0.07 0.00 0.02 -0.07 -0.09 -0.01 -0.02 -0.10 -0.04 0.01 0.08 0.01 -0.01 0.08 -0.01 0.00 -0.13 -0.00 0.07 -0.00 -0.01 -0.07 -0.00 0.01 -0.00 0.00 0.00 -0.13 -0.12 -0.06 -0.00 -0.05 0.00 0.13 -0.12 0.06 0.11 0.05 0.06 -0.11 0.05 -0.06 -0.09 -0.15 -0.04 -0.00 0.18 0.00 0.09 -0.15 0.04 0.10 0.06 0.05 -0.10 0.06 -0.05 0.00 0.04 -0.00 0.21 0.09 -0.03 -0.21 0.09 0.03 0.14 -0.20 0.01 -0.14 -0.20 -0.01 -0.10 0.16 0.01 0.02 -0.09 0.00 0.10 0.16 -0.01 -0.02 -0.09 -0.00 -0.19 -0.09 0.04 -0.06 0.17 -0.02 0.11 0.21 -0.07 0.19 -0.09 -0.04 0.06 0.17 0.02 -0.11 0.21 0.07 -0.14 -0.16 0.01 0.14 -0.16 -0.01 0.00 0.29 -0.00 -0.03 0.06 0.01 0.03 0.06 -0.01 -0.00 -0.00 0.00 -0.08 -0.08 0.11 0.12 0.00 -0.01 -0.08 0.08 0.11 0.03 0.06 -0.11 0.03 -0.06 -0.11 -0.05 -0.03 -0.17 0.32 0.00 -0.40 -0.05 0.03 -0.17 0.23 0.02 -0.36 0.23 -0.02 -0.36 -0.12 -0.00 0.06 0.01 0.05 0.01 0.01 -0.05 0.01 0.04 0.02 -0.03 0.04 -0.02 -0.03 -0.01 0.01 0.03 0.11 -0.01 -0.00 -0.01 -0.01 0.03 0.11 0.01 -0.00 -0.02 -0.04 -0.03 0.09 0.03 0.11 0.14 0.04 0.07 -0.02 0.04 -0.03 0.09 -0.03 0.11 0.14 -0.04 0.07 -0.07 0.03 0.02 -0.07 -0.03 0.02 -0.01 0.00 0.16 -0.08 -0.06 -0.02 -0.08 0.06 -0.02 0.00 0.00 -0.00 0.03 -0.06 -0.09 0.06 -0.00 0.04 0.03 0.06 -0.09 -0.05 0.04 0.04 -0.05 -0.04 0.04 -0.22 -0.02 0.22 -0.16 -0.00 0.47 -0.22 0.02 0.22 -0.17 0.01 0.37 -0.17 -0.01 0.37 -0.00 0.00 -0.12 -0.00 0.03 0.02 -0.00 -0.03 0.02 0.02 0.02 -0.03 0.02 -0.02 -0.03 -0.00 0.00 0.03 0.07 -0.00 0.01 -0.00 -0.00 0.03 0.07 0.00 0.01 -0.01 -0.02 -0.04 0.07 0.02 0.15 0.10 0.02 0.11 -0.01 0.02 -0.04 0.07 -0.02 0.15 0.10 -0.02 0.11 -0.03 0.03 0.05 -0.03 -0.03 0.05 -0.02 -0.00 0.16 -0.06 -0.04 -0.04 -0.06 0.04 -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 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.12 -0.02 0.01 -0.12 -0.01 -0.00 -0.04 0.01 -0.00 0.04 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 0.00 0.01 0.00 0.00 -0.00 0.02 -0.02 -0.01 -0.08 0.05 0.03 0.35 0.07 0.01 0.40 0.02 -0.01 0.08 -0.05 0.03 -0.35 -0.07 0.01 -0.40 0.07 0.02 0.42 -0.07 0.02 -0.42 0.00 -0.01 0.00 0.01 -0.00 0.05 -0.01 -0.00 -0.05 -0.00 0.00 -0.00 0.02 0.05 0.02 -0.00 0.00 -0.09 0.02 -0.05 0.02 0.05 -0.03 -0.05 0.05 0.03 -0.05 -0.10 0.02 0.41 -0.16 -0.00 0.21 -0.10 -0.02 0.41 -0.04 -0.01 0.03 -0.04 0.01 0.03 -0.02 -0.00 0.08 -0.10 0.00 -0.05 -0.10 -0.00 -0.05 -0.00 0.06 0.03 -0.00 -0.06 0.03 0.03 -0.09 -0.01 0.09 0.06 -0.01 0.03 0.09 -0.01 0.09 -0.06 -0.01 0.11 0.08 0.03 0.02 -0.10 -0.21 0.03 -0.02 -0.23 0.11 -0.08 0.03 0.02 0.10 -0.21 0.03 0.02 -0.23 -0.05 0.19 -0.23 -0.05 -0.19 -0.23 -0.11 -0.00 -0.01 -0.09 -0.02 0.05 -0.09 0.02 0.05 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.07 0.00 -0.09 -0.01 0.02 0.00 0.03 0.01 -0.08 0.03 -0.01 -0.08 -0.30 -0.01 0.49 -0.16 -0.00 0.36 -0.30 0.01 0.49 -0.01 0.00 0.04 -0.01 -0.00 0.04 -0.07 -0.00 0.11 0.05 -0.01 -0.06 0.05 0.01 -0.06 0.02 -0.04 0.02 0.02 0.04 0.02 -0.02 0.07 -0.02 -0.05 -0.04 -0.00 -0.02 -0.07 -0.02 -0.05 0.04 -0.00 -0.07 -0.05 0.04 -0.04 0.06 -0.06 -0.04 0.02 -0.06 -0.07 0.05 0.04 -0.04 -0.06 -0.06 -0.04 -0.02 -0.06 -0.00 -0.13 -0.02 -0.00 0.13 -0.02 0.05 0.00 0.02 0.07 0.01 0.01 0.07 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.08 -0.03 -0.00 0.04 -0.01 -0.01 0.08 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.03 -0.02 0.00 -0.00 -0.02 -0.00 -0.00 0.01 0.01 0.05 0.01 -0.01 0.05 -0.01 -0.02 -0.06 -0.00 0.01 -0.07 -0.01 0.02 -0.06 -0.00 -0.01 -0.07 0.01 0.01 -0.04 0.04 0.00 0.26 0.06 0.01 0.29 0.01 -0.01 -0.04 0.04 -0.00 0.26 0.06 -0.01 0.29 0.09 0.06 0.55 0.09 -0.06 0.55 -0.02 -0.00 -0.04 -0.01 -0.00 0.04 -0.01 0.00 0.04 -0.00 0.00 0.00 0.02 0.03 0.01 0.01 0.00 -0.09 0.02 -0.03 0.01 0.03 -0.01 -0.03 0.03 0.01 -0.03 -0.11 0.01 0.34 -0.16 -0.00 0.25 -0.11 -0.01 0.34 0.04 0.00 -0.06 0.04 -0.00 -0.06 -0.06 -0.00 0.13 0.05 0.02 0.31 0.05 -0.02 0.31 -0.05 0.01 -0.16 -0.05 -0.01 -0.16 0.02 -0.03 0.09 0.00 0.02 0.08 0.02 0.03 0.09 0.00 -0.02 0.08 0.01 0.02 -0.10 0.02 -0.02 0.17 0.01 -0.02 0.23 0.01 -0.02 -0.10 0.02 0.02 0.17 0.01 0.02 0.23 0.01 0.03 -0.01 0.01 -0.03 -0.01 0.01 0.00 -0.32 -0.04 0.02 -0.13 -0.04 -0.02 -0.13 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.01 0.01 0.02 0.01 0.01 -0.02 -0.00 0.00 0.00 -0.03 -0.01 -0.14 0.03 -0.01 0.14 0.04 0.01 0.22 -0.04 0.01 -0.22 -0.02 -0.01 -0.11 -0.02 -0.00 -0.07 0.02 -0.01 0.11 0.02 -0.00 0.07 0.00 0.00 -0.01 0.04 0.01 0.27 -0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.04 0.01 -0.27 0.01 -0.01 0.01 0.09 0.03 0.57 -0.09 0.03 -0.57 -0.00 0.02 0.00 -0.01 0.00 -0.08 0.01 0.00 0.08 0.00 -0.00 -0.00 -0.06 -0.03 -0.01 0.00 0.03 0.00 0.06 -0.03 0.01 0.01 -0.05 -0.01 -0.01 -0.05 0.01 -0.06 0.00 -0.18 0.00 0.17 0.00 0.06 0.00 0.18 -0.08 -0.02 0.05 0.08 -0.02 -0.05 0.00 0.01 0.00 0.04 0.03 0.01 -0.04 0.03 -0.01 -0.07 0.03 -0.00 0.07 0.03 0.00 0.02 -0.22 0.02 -0.14 0.06 0.03 -0.02 -0.22 -0.02 0.14 0.06 -0.03 0.07 0.06 -0.02 -0.09 -0.26 0.04 -0.21 -0.16 0.05 -0.07 0.06 0.02 0.09 -0.26 -0.04 0.21 -0.16 -0.05 -0.00 0.13 -0.02 0.00 0.13 0.02 0.00 0.58 0.00 0.00 -0.11 -0.00 -0.00 -0.11 0.00 -0.00 -0.00 0.00 -0.08 -0.15 -0.05 0.10 -0.00 0.04 -0.08 0.15 -0.05 -0.04 0.04 -0.03 -0.04 -0.04 -0.03 -0.25 -0.07 -0.09 0.07 -0.00 0.10 -0.25 0.07 -0.09 -0.05 0.05 -0.06 -0.05 -0.05 -0.06 0.05 -0.00 0.06 0.03 0.03 -0.04 0.03 -0.03 -0.04 -0.09 0.04 0.04 -0.09 -0.04 0.04 0.03 -0.16 -0.00 -0.14 0.06 0.02 0.03 0.16 -0.00 -0.14 -0.06 0.02 0.12 0.09 -0.02 -0.00 -0.17 0.02 -0.23 -0.18 0.04 0.12 -0.09 -0.02 -0.00 0.17 0.02 -0.23 0.18 0.04 0.10 0.10 -0.03 0.10 -0.10 -0.03 0.52 -0.00 0.01 -0.08 0.02 0.02 -0.08 -0.02 0.02 -0.00 0.00 0.00 0.04 -0.00 -0.08 0.00 0.00 0.00 -0.04 -0.00 0.08 -0.02 -0.00 0.04 0.02 -0.00 -0.04 -0.29 0.00 0.56 0.00 0.00 -0.00 0.29 0.00 -0.56 0.14 -0.00 -0.27 -0.14 -0.00 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 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.02 0.00 0.00 0.02 0.01 0.01 0.09 -0.01 -0.00 -0.09 0.01 -0.01 0.09 -0.01 0.00 -0.09 0.00 -0.00 0.00 -0.08 -0.03 -0.48 0.09 0.02 0.49 0.00 0.00 0.00 -0.08 0.03 -0.48 0.09 -0.02 0.49 -0.01 -0.01 -0.05 -0.01 0.01 -0.05 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.02 -0.01 -0.00 -0.06 0.01 -0.00 0.06 -0.01 -0.00 -0.09 0.02 0.00 0.09 0.01 -0.00 0.09 -0.02 0.00 -0.09 -0.00 0.00 0.01 0.08 0.03 0.49 -0.08 -0.02 -0.48 0.00 0.00 -0.01 -0.08 0.03 -0.49 0.08 -0.02 0.48 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 -0.00 0.02 0.01 0.01 0.07 0.01 0.00 0.07 -0.01 0.01 -0.07 -0.01 0.00 -0.07 -0.01 -0.00 -0.09 -0.06 -0.02 -0.35 -0.06 -0.02 -0.35 0.01 -0.00 0.09 0.06 -0.02 0.35 0.06 -0.02 0.35 0.08 0.02 0.47 -0.08 0.02 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -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 -0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.07 0.01 0.00 0.06 0.01 -0.01 0.07 0.01 -0.00 0.06 -0.01 -0.00 -0.09 -0.06 -0.02 -0.37 -0.06 -0.02 -0.33 -0.01 0.00 -0.09 -0.06 0.02 -0.37 -0.06 0.02 -0.33 0.08 0.02 0.47 0.08 -0.02 0.47 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.04 0.05 0.00 -0.13 -0.02 0.00 0.04 -0.02 0.02 0.06 -0.02 -0.02 0.06 0.11 0.00 -0.22 -0.37 -0.00 0.68 0.11 -0.00 -0.22 0.18 0.01 -0.31 0.18 -0.01 -0.31 0.02 0.00 -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 0.01 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 -0.00 -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 0.01 -0.01 0.00 0.01 -0.00 0.01 0.00 0.01 0.00 -0.01 -0.02 0.01 0.02 0.02 0.01 -0.02 0.00 0.00 -0.00 0.04 -0.01 -0.00 -0.04 -0.01 0.00 0.09 -0.33 -0.00 -0.09 -0.33 0.00 0.02 0.00 -0.01 -0.04 -0.00 0.01 -0.02 0.00 0.01 0.04 -0.00 -0.01 0.25 0.22 -0.05 0.00 0.01 0.03 -0.00 0.04 0.01 -0.25 0.22 0.05 -0.00 0.01 -0.03 0.00 0.04 -0.01 0.34 0.15 -0.08 -0.34 0.15 0.08 -0.00 -0.04 0.00 0.32 0.10 -0.05 -0.32 0.10 0.05 0.00 0.00 0.00 0.00 0.07 0.04 0.32 -0.00 0.12 0.00 -0.07 0.04 -0.15 -0.27 -0.10 -0.15 0.27 -0.10 0.09 0.10 -0.15 0.23 -0.00 0.37 0.09 -0.10 -0.15 -0.40 -0.17 -0.08 -0.40 0.17 -0.08 -0.01 -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 0.01 -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 -0.01 0.01 0.00 0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.02 0.06 -0.01 -0.00 -0.06 -0.04 0.02 0.06 0.05 0.02 -0.07 0.05 -0.02 -0.07 0.19 -0.03 -0.32 -0.15 -0.00 0.20 0.19 0.03 -0.32 -0.23 0.01 0.51 -0.23 -0.01 0.51 -0.01 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.06 0.00 0.00 -0.00 -0.03 -0.00 0.06 0.05 -0.00 -0.10 -0.05 -0.00 0.10 -0.13 -0.00 0.25 -0.00 0.02 0.00 0.13 -0.00 -0.25 -0.31 0.01 0.55 0.31 0.01 -0.55 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -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 0.01 -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 0.02 0.19 0.02 0.05 -0.00 0.02 0.02 -0.19 0.02 0.01 0.10 -0.00 0.01 -0.10 -0.00 -0.36 0.44 -0.21 0.06 -0.00 0.03 -0.36 -0.44 -0.21 -0.07 0.15 0.02 -0.07 -0.15 0.02 -0.07 -0.00 -0.04 0.03 0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.03 -0.05 -0.00 -0.05 0.04 0.01 0.03 0.05 -0.00 -0.05 -0.04 0.01 -0.02 -0.02 0.00 0.14 -0.03 -0.02 -0.02 0.14 -0.01 -0.02 0.02 0.00 0.14 0.03 -0.02 -0.02 -0.14 -0.01 -0.04 -0.00 0.01 -0.04 0.00 0.01 0.03 -0.00 0.02 0.00 -0.02 -0.00 0.00 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.01 0.00 -0.06 -0.00 -0.02 -0.00 -0.01 0.01 -0.00 0.02 -0.01 -0.00 -0.02 0.00 -0.01 0.00 0.01 0.02 -0.00 -0.01 0.02 0.00 0.02 -0.04 -0.00 -0.02 -0.04 0.00 0.08 -0.11 -0.01 -0.07 0.09 0.01 -0.08 -0.11 0.01 0.07 0.09 -0.01 -0.05 -0.04 0.01 0.36 -0.05 -0.05 0.07 0.55 -0.04 0.05 -0.04 -0.01 -0.36 -0.05 0.05 -0.07 0.55 0.04 -0.11 0.01 0.03 0.11 0.01 -0.03 -0.00 -0.05 -0.00 -0.00 0.05 0.00 0.00 0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.00 -0.02 -0.00 -0.01 -0.00 0.06 -0.00 -0.00 -0.04 0.00 -0.00 0.04 0.00 0.15 -0.16 0.08 -0.02 -0.00 -0.01 0.15 0.16 0.08 0.02 -0.05 -0.01 0.02 0.05 -0.01 0.01 -0.00 0.00 -0.00 0.03 0.00 -0.00 -0.03 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.08 -0.12 -0.00 -0.05 0.08 0.01 0.08 0.12 -0.00 -0.05 -0.08 0.01 -0.09 -0.06 0.01 0.35 -0.06 -0.05 0.05 0.43 -0.03 -0.09 0.06 0.01 0.35 0.06 -0.05 0.05 -0.43 -0.03 -0.25 0.10 0.05 -0.25 -0.10 0.05 -0.03 0.00 -0.00 0.05 -0.04 -0.01 0.05 0.04 -0.01 0.00 -0.00 -0.00 -0.04 -0.07 -0.02 -0.00 0.08 -0.00 0.04 -0.07 0.02 -0.09 -0.05 -0.04 0.09 -0.05 0.04 -0.23 0.04 -0.13 -0.00 0.67 -0.00 0.23 0.04 0.13 -0.32 0.12 -0.19 0.32 0.12 0.19 -0.00 0.07 -0.00 -0.02 -0.02 0.00 0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.01 0.00 0.02 0.02 -0.01 0.04 0.11 -0.01 0.00 -0.01 -0.00 -0.02 0.02 0.01 -0.04 0.11 0.01 0.05 -0.07 -0.00 -0.05 -0.07 0.00 -0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 -0.02 -0.00 -0.01 0.03 -0.00 0.02 -0.00 -0.02 0.00 -0.00 0.02 0.00 0.21 -0.10 0.11 -0.03 -0.00 -0.01 0.21 0.10 0.11 0.06 -0.07 0.01 0.06 0.07 0.01 -0.09 -0.00 -0.05 0.07 -0.01 -0.01 0.07 0.01 -0.01 0.07 -0.04 -0.01 0.07 0.04 -0.01 0.01 -0.00 -0.00 -0.09 0.04 0.01 0.01 0.00 -0.00 -0.09 -0.04 0.01 0.05 -0.01 -0.01 0.07 0.01 -0.01 -0.05 0.19 -0.00 0.05 0.01 -0.01 0.07 -0.01 -0.01 -0.05 -0.19 -0.00 0.42 -0.40 -0.05 0.42 0.40 -0.05 -0.04 0.00 0.03 -0.11 -0.01 0.02 -0.11 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.02 0.00 -0.01 0.00 0.07 0.00 0.02 0.00 0.01 -0.04 0.02 -0.01 0.04 0.02 0.01 0.00 0.00 0.00 -0.05 0.02 0.01 0.05 0.02 -0.01 -0.01 -0.06 0.00 0.01 -0.06 -0.00 0.03 -0.01 -0.00 0.03 -0.04 -0.00 -0.03 -0.01 0.00 -0.03 -0.04 0.00 -0.04 0.06 0.00 0.10 0.00 -0.02 -0.00 -0.17 0.01 0.04 0.06 -0.00 -0.10 0.00 0.02 0.00 -0.17 -0.01 -0.44 0.49 0.05 0.44 0.49 -0.05 0.00 -0.00 -0.00 -0.04 0.01 0.01 0.04 0.01 -0.01 -0.00 0.00 0.00 -0.06 -0.04 -0.03 0.03 0.00 0.02 -0.06 0.04 -0.03 0.01 0.01 0.00 0.01 -0.01 0.00 -0.32 0.10 -0.16 0.03 0.00 0.01 -0.32 -0.10 -0.16 -0.09 0.10 -0.05 -0.09 -0.10 -0.05 0.19 0.00 0.10 -0.06 -0.04 0.01 -0.06 0.04 0.01 0.01 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.03 -0.00 0.02 0.03 -0.00 0.00 -0.03 -0.00 0.02 -0.03 -0.00 0.01 -0.03 -0.00 0.00 0.03 0.00 0.12 0.36 -0.03 0.01 0.03 -0.00 0.00 -0.03 0.00 0.12 -0.36 -0.03 0.25 -0.29 -0.03 0.25 0.29 -0.03 -0.06 -0.00 -0.04 -0.02 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.04 -0.01 0.02 -0.00 0.06 0.00 -0.04 -0.01 -0.02 0.02 -0.01 0.01 -0.02 -0.01 -0.01 0.42 -0.24 0.22 -0.00 0.62 0.00 -0.42 -0.24 -0.22 0.10 -0.07 0.05 -0.10 -0.07 -0.05 -0.00 -0.01 -0.00 0.02 0.01 -0.00 -0.02 0.01 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.03 -0.05 0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.03 -0.05 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.02 -0.00 -0.01 0.02 -0.00 0.01 -0.14 0.07 -0.07 0.00 -0.02 -0.00 0.14 0.07 0.07 -0.08 0.04 -0.04 0.08 0.04 0.04 0.00 0.02 0.00 0.19 0.04 -0.04 -0.19 0.04 0.04 0.04 0.06 -0.01 -0.04 0.06 0.01 0.00 -0.04 0.00 -0.09 0.01 0.02 -0.00 -0.04 -0.00 0.09 0.01 -0.02 -0.02 -0.01 0.00 0.19 0.00 -0.03 -0.27 -0.51 0.06 0.02 -0.01 -0.00 -0.19 0.00 0.03 0.27 -0.51 -0.06 -0.10 0.07 0.02 0.10 0.07 -0.02 -0.00 -0.15 -0.00 0.03 0.02 -0.00 -0.03 0.02 0.00 0.00 0.00 -0.00 0.04 0.03 0.02 -0.01 0.00 -0.01 0.04 -0.03 0.02 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.17 -0.04 0.08 -0.01 0.00 -0.00 0.17 0.04 0.08 0.03 -0.02 0.03 0.03 0.02 0.03 -0.11 -0.00 -0.06 -0.08 -0.01 0.01 -0.08 0.01 0.01 -0.10 0.06 0.02 -0.10 -0.06 0.02 -0.05 0.00 0.01 0.08 0.04 -0.02 -0.05 -0.00 0.01 0.08 -0.04 -0.02 0.02 -0.05 0.00 -0.29 -0.06 0.06 0.20 0.41 -0.06 0.02 0.05 0.00 -0.29 0.06 0.06 0.20 -0.41 -0.06 0.19 -0.24 -0.02 0.19 0.24 -0.02 0.16 -0.00 0.01 0.06 0.01 -0.01 0.06 -0.01 -0.01 -0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.02 -0.00 -0.01 -0.03 0.02 -0.01 0.04 -0.08 0.02 0.04 0.08 0.02 -0.29 0.14 -0.15 -0.02 -0.00 -0.01 -0.29 -0.14 -0.15 0.40 -0.36 0.20 0.40 0.36 0.20 -0.02 -0.00 -0.01 0.05 0.02 -0.01 0.05 -0.02 -0.01 -0.03 0.02 0.00 -0.03 -0.02 0.00 -0.03 -0.03 0.01 0.00 0.02 -0.00 -0.03 0.03 0.01 0.00 -0.02 -0.00 0.02 -0.02 -0.00 -0.14 -0.06 0.03 -0.02 -0.03 0.00 0.02 0.02 -0.00 -0.14 0.06 0.03 -0.02 0.03 0.00 0.03 -0.03 -0.00 0.03 0.03 -0.00 -0.05 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 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.03 -0.05 0.01 0.03 0.05 0.01 -0.13 0.08 -0.07 -0.02 -0.00 -0.01 -0.13 -0.08 -0.07 0.30 -0.26 0.16 0.30 0.26 0.16 -0.07 -0.00 -0.03 -0.14 -0.06 0.03 -0.14 0.06 0.03 0.05 -0.05 -0.01 0.05 0.05 -0.01 0.09 0.09 -0.02 0.01 -0.05 0.00 0.09 -0.09 -0.02 0.01 0.05 0.00 -0.03 0.04 0.00 0.38 0.16 -0.08 0.07 0.13 -0.01 -0.03 -0.04 0.00 0.38 -0.16 -0.08 0.07 -0.13 -0.01 -0.07 0.08 0.00 -0.07 -0.08 0.00 0.15 -0.00 -0.01 -0.05 0.07 0.01 -0.05 -0.07 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.03 -0.00 0.01 0.00 0.00 0.04 -0.03 0.02 -0.04 -0.03 -0.02 -0.00 0.02 -0.00 -0.07 -0.01 0.01 0.07 -0.01 -0.01 0.11 0.05 -0.02 -0.11 0.05 0.02 0.12 0.09 -0.02 -0.03 -0.04 0.01 -0.12 0.09 0.02 0.03 -0.04 -0.01 -0.08 0.06 0.01 0.57 0.19 -0.12 -0.04 -0.07 0.02 0.08 0.06 -0.01 -0.57 0.19 0.12 0.04 -0.07 -0.02 0.11 -0.14 -0.01 -0.11 -0.14 0.01 0.00 0.06 0.00 0.08 -0.15 -0.02 -0.08 -0.15 0.02 -0.00 -0.00 0.00 -0.02 0.02 -0.01 0.00 -0.03 0.00 0.02 0.02 0.01 -0.03 0.03 -0.02 0.03 0.03 0.02 0.03 -0.01 0.01 0.00 0.08 0.00 -0.03 -0.01 -0.01 -0.07 0.05 -0.03 0.07 0.05 0.03 0.00 -0.06 0.00 -0.03 0.18 -0.01 0.03 0.18 0.01 0.08 0.01 -0.02 -0.08 0.01 0.02 0.08 -0.05 -0.01 -0.05 -0.09 0.01 -0.08 -0.05 0.01 0.05 -0.09 -0.01 -0.04 0.05 0.00 -0.56 -0.22 0.09 0.03 0.16 -0.01 0.04 0.05 -0.00 0.56 -0.22 -0.09 -0.03 0.16 0.01 0.09 -0.09 -0.01 -0.09 -0.09 0.01 0.00 -0.09 -0.00 -0.01 -0.05 -0.00 0.01 -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 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.09 0.00 0.02 0.09 0.00 -0.03 0.12 0.00 -0.03 -0.12 0.00 -0.05 0.02 0.01 0.03 0.10 -0.01 -0.05 -0.02 0.01 0.03 -0.10 -0.01 -0.02 -0.05 0.01 0.48 0.16 -0.08 -0.13 -0.38 0.03 -0.02 0.05 0.01 0.48 -0.16 -0.08 -0.13 0.38 0.03 0.09 -0.17 -0.01 0.09 0.17 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.17 -0.12 0.09 -0.00 0.20 0.00 -0.17 -0.12 -0.09 0.18 -0.16 0.10 -0.18 -0.16 -0.10 -0.24 0.13 -0.13 0.00 -0.30 -0.00 0.24 0.13 0.13 0.19 -0.14 0.08 -0.19 -0.14 -0.08 -0.00 0.35 0.00 -0.01 0.06 -0.01 0.01 0.06 0.01 0.01 0.00 -0.00 -0.01 0.00 0.00 0.03 -0.02 -0.00 -0.02 -0.04 0.00 -0.03 -0.02 0.00 0.02 -0.04 -0.00 -0.01 0.01 0.00 -0.26 -0.10 0.04 0.02 0.09 -0.01 0.01 0.01 -0.00 0.26 -0.10 -0.04 -0.02 0.09 0.01 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.07 -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 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.11 0.14 0.01 -0.11 -0.14 0.01 0.13 0.12 -0.02 0.13 -0.12 -0.02 0.08 -0.04 -0.01 -0.01 0.01 0.00 0.08 0.04 -0.01 -0.01 -0.01 0.00 -0.12 0.02 0.02 -0.27 -0.15 0.04 -0.12 -0.33 0.04 -0.12 -0.02 0.02 -0.27 0.15 0.04 -0.12 0.33 0.04 0.23 -0.36 -0.02 0.23 0.36 -0.02 0.01 -0.00 0.00 0.03 0.06 -0.00 0.03 -0.06 -0.00 0.00 0.00 -0.00 0.04 -0.01 0.02 -0.00 -0.10 -0.00 -0.04 -0.01 -0.02 -0.04 0.04 -0.02 0.04 0.04 0.02 -0.26 0.18 -0.13 -0.00 0.44 0.00 0.26 0.18 0.13 0.39 -0.28 0.21 -0.39 -0.28 -0.21 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 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 -0.01 -0.00 0.00 0.01 0.03 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.03 0.00 -0.01 0.02 0.00 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 0.01 0.00 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.04 -0.03 0.02 0.00 -0.06 -0.00 -0.04 -0.03 -0.02 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.00 0.00 0.00 0.10 -0.00 -0.02 -0.10 -0.00 0.02 -0.10 0.07 0.01 0.10 0.07 -0.01 0.03 0.09 -0.01 -0.05 -0.10 0.01 -0.03 0.09 0.01 0.05 -0.10 -0.01 0.09 -0.05 -0.01 -0.04 0.08 -0.00 0.12 0.46 -0.04 -0.09 -0.05 0.01 0.04 0.08 0.00 -0.12 0.46 0.04 -0.26 0.35 0.02 0.26 0.35 -0.02 0.00 -0.01 -0.00 0.06 -0.07 -0.01 -0.06 -0.07 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 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.02 0.00 0.01 0.13 0.17 -0.04 0.13 -0.17 -0.04 -0.15 0.13 0.02 -0.15 -0.13 0.02 0.01 0.03 -0.00 0.02 -0.10 -0.00 0.01 -0.03 -0.00 0.02 0.10 -0.00 -0.01 0.08 -0.00 0.41 0.13 -0.08 0.17 0.33 -0.04 -0.01 -0.08 -0.00 0.41 -0.13 -0.08 0.17 -0.33 -0.04 0.12 -0.04 -0.02 0.12 0.04 -0.02 -0.09 0.00 0.01 -0.03 0.20 0.02 -0.03 -0.20 0.02 0.00 -0.00 0.00 0.09 0.00 0.05 0.00 -0.05 0.00 -0.09 0.00 -0.05 0.08 0.03 0.04 -0.08 0.03 -0.04 -0.12 0.15 -0.06 0.00 0.28 0.00 0.12 0.15 0.06 -0.19 0.26 -0.11 0.19 0.26 0.11 0.00 -0.10 0.00 0.03 0.10 -0.01 -0.03 0.10 0.01 -0.09 -0.02 0.02 0.09 -0.02 -0.02 -0.11 -0.04 0.02 0.04 -0.05 -0.00 0.11 -0.04 -0.02 -0.04 -0.05 0.00 0.01 0.08 -0.00 0.40 0.09 -0.07 0.10 0.10 -0.02 -0.01 0.08 0.00 -0.40 0.09 0.07 -0.10 0.10 0.02 0.17 -0.08 -0.02 -0.17 -0.08 0.02 -0.00 -0.03 -0.00 -0.04 -0.05 0.00 0.04 -0.05 -0.00 0.00 0.00 -0.00 -0.02 0.02 -0.01 0.02 0.00 0.01 -0.02 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.02 -0.01 0.07 -0.03 0.03 0.02 -0.00 0.01 0.07 0.03 0.03 0.07 -0.04 0.04 0.07 0.04 0.04 0.02 0.00 0.01 0.04 -0.06 -0.00 0.04 0.06 -0.00 0.01 0.17 -0.01 0.01 -0.17 -0.01 0.13 0.11 -0.03 -0.07 0.02 0.01 0.13 -0.11 -0.03 -0.07 -0.02 0.01 0.05 -0.14 -0.00 -0.44 -0.03 0.07 -0.05 0.13 0.01 0.05 0.14 -0.00 -0.44 0.03 0.07 -0.05 -0.13 0.01 -0.33 0.24 0.04 -0.33 -0.24 0.04 -0.02 0.00 -0.00 -0.08 0.04 0.02 -0.08 -0.04 0.02 0.00 -0.00 -0.00 -0.11 -0.01 -0.06 -0.00 0.06 -0.00 0.11 -0.01 0.06 -0.10 -0.04 -0.05 0.10 -0.04 0.05 0.14 -0.17 0.07 -0.00 -0.34 -0.00 -0.14 -0.17 -0.07 0.25 -0.33 0.13 -0.25 -0.33 -0.13 -0.00 0.13 -0.00 0.01 0.08 -0.01 -0.01 0.08 0.01 -0.07 -0.02 0.01 0.07 -0.02 -0.01 -0.08 -0.04 0.02 0.03 -0.04 -0.00 0.08 -0.04 -0.02 -0.03 -0.04 0.00 -0.01 0.07 -0.00 0.29 0.05 -0.05 0.07 0.05 -0.02 0.01 0.07 0.00 -0.29 0.05 0.05 -0.07 0.05 0.02 0.16 -0.09 -0.02 -0.16 -0.09 0.02 0.00 -0.05 -0.00 -0.04 -0.03 0.00 0.04 -0.03 -0.00 0.00 0.00 0.00 -0.11 0.11 -0.05 0.10 0.00 0.05 -0.11 -0.11 -0.05 -0.05 0.09 -0.03 -0.05 -0.09 -0.03 0.35 -0.15 0.18 0.12 -0.00 0.06 0.35 0.15 0.18 0.39 -0.23 0.21 0.39 0.23 0.21 0.08 0.00 0.04 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.00 -0.00 -0.01 0.02 0.00 0.01 0.00 -0.00 -0.01 0.02 0.00 0.04 -0.01 -0.00 0.01 -0.02 -0.00 -0.01 -0.02 0.00 0.04 0.01 -0.00 0.01 0.02 -0.00 0.04 -0.04 -0.01 0.04 0.04 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -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 0.01 0.01 0.00 0.00 0.01 0.01 0.01 0.02 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 -0.00 -0.13 0.21 0.01 -0.13 -0.21 0.01 0.15 -0.01 -0.03 0.15 0.01 -0.03 -0.22 0.04 0.03 -0.10 0.06 0.01 -0.22 -0.04 0.03 -0.10 -0.06 0.01 0.22 -0.17 -0.03 0.28 0.19 -0.06 -0.11 0.08 0.02 0.22 0.17 -0.03 0.28 -0.19 -0.06 -0.11 -0.08 0.02 -0.18 0.28 0.01 -0.18 -0.28 0.01 0.00 -0.00 0.00 0.07 0.12 -0.00 0.07 -0.12 -0.00 0.00 0.00 -0.00 0.02 -0.07 0.01 0.00 0.13 0.00 -0.02 -0.07 -0.01 -0.03 0.05 -0.02 0.03 0.05 0.02 -0.06 -0.04 -0.03 0.00 -0.17 -0.00 0.06 -0.04 0.03 0.08 -0.03 0.04 -0.08 -0.03 -0.04 0.00 -0.06 -0.00 -0.14 0.18 0.01 0.14 0.18 -0.01 0.17 -0.06 -0.03 -0.17 -0.06 0.03 -0.17 0.06 0.02 -0.09 0.14 0.01 0.17 0.06 -0.02 0.09 0.14 -0.01 0.21 -0.20 -0.02 0.18 0.17 -0.04 -0.17 -0.05 0.03 -0.21 -0.20 0.02 -0.18 0.17 0.04 0.17 -0.05 -0.03 -0.22 0.26 0.02 0.22 0.26 -0.02 0.00 -0.03 -0.00 -0.05 -0.12 0.00 0.05 -0.12 -0.00 -0.00 0.00 -0.00 0.08 -0.22 0.04 0.00 0.42 0.00 -0.08 -0.22 -0.04 -0.08 0.18 -0.04 0.08 0.18 0.04 -0.20 -0.10 -0.10 0.00 -0.50 -0.00 0.20 -0.10 0.10 0.20 -0.00 0.12 -0.20 -0.00 -0.12 0.00 -0.26 -0.00 0.05 -0.03 -0.00 -0.05 -0.03 0.00 -0.08 -0.00 0.01 0.08 -0.00 -0.01 0.07 -0.00 -0.01 0.04 -0.00 -0.01 -0.07 -0.00 0.01 -0.04 -0.00 0.01 -0.06 0.04 0.01 -0.07 -0.05 0.02 0.04 -0.03 -0.01 0.06 0.04 -0.01 0.07 -0.05 -0.02 -0.04 -0.03 0.01 0.05 -0.08 -0.00 -0.05 -0.08 0.00 -0.00 0.03 0.00 0.02 0.01 -0.00 -0.02 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.01 -0.00 -0.06 -0.00 0.01 0.03 0.01 0.01 -0.03 0.00 -0.01 -0.03 -0.00 0.03 0.01 0.02 -0.00 0.07 0.00 -0.03 0.01 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 -0.00 0.05 0.00 0.05 0.17 -0.02 -0.05 0.17 0.02 -0.24 -0.16 0.05 0.24 -0.16 -0.05 0.18 0.09 -0.03 0.15 0.27 -0.04 -0.18 0.09 0.03 -0.15 0.27 0.04 -0.06 -0.11 0.01 -0.19 -0.01 0.03 -0.03 -0.34 0.01 0.06 -0.11 -0.01 0.19 -0.01 -0.03 0.03 -0.34 -0.01 -0.08 -0.12 0.02 0.08 -0.12 -0.02 0.00 -0.05 -0.00 0.08 -0.17 -0.02 -0.08 -0.17 0.02 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 0.02 0.14 -0.01 0.02 -0.14 -0.01 -0.15 -0.27 0.03 -0.15 0.27 0.03 0.14 0.08 -0.03 0.13 0.28 -0.03 0.14 -0.08 -0.03 0.13 -0.28 -0.03 -0.04 -0.11 0.01 -0.17 -0.01 0.02 -0.08 -0.40 0.02 -0.04 0.11 0.01 -0.17 0.01 0.02 -0.08 0.40 0.02 -0.10 -0.08 0.02 -0.10 0.08 0.02 -0.01 -0.00 0.00 -0.07 0.14 0.02 -0.07 -0.14 0.02 -0.00 0.00 0.00 -0.23 0.06 -0.12 0.11 -0.00 0.06 -0.23 -0.06 -0.12 0.26 -0.09 0.14 0.26 0.09 0.14 0.16 -0.20 0.08 0.14 0.00 0.07 0.16 0.20 0.08 -0.28 0.36 -0.15 -0.28 -0.36 -0.15 -0.14 0.00 -0.07 0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 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 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -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 -0.03 -0.05 -0.02 0.03 -0.05 0.02 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.04 0.01 0.34 0.57 0.18 -0.34 0.57 -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 0.01 -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 0.03 -0.12 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.12 -0.00 0.01 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 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.03 -0.05 -0.02 -0.03 0.05 -0.02 0.02 0.05 0.01 -0.03 0.00 -0.01 0.02 -0.05 0.01 0.34 0.56 0.18 0.34 -0.56 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 0.01 -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 0.04 -0.17 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.04 0.17 0.00 -0.01 -0.00 0.00 0.02 0.02 -0.00 0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.06 0.10 0.03 -0.06 0.10 -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 0.02 -0.06 0.00 -0.00 0.00 0.00 -0.02 -0.06 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.17 0.66 -0.02 0.04 -0.02 -0.01 -0.01 0.01 0.00 0.17 0.66 0.02 -0.04 -0.02 0.01 -0.10 -0.10 0.02 0.10 -0.10 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.09 0.14 0.05 0.09 -0.14 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.06 0.00 -0.00 0.00 0.00 0.02 0.06 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.16 0.65 -0.02 0.04 -0.01 -0.01 0.01 -0.01 -0.00 -0.16 -0.65 -0.02 0.04 0.01 -0.01 -0.10 -0.10 0.02 -0.10 0.10 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.06 0.02 0.01 0.00 0.01 0.00 0.06 0.02 -0.01 0.01 0.01 -0.00 0.02 -0.08 0.00 0.63 -0.21 -0.10 -0.01 0.01 0.00 -0.02 -0.08 -0.00 -0.63 -0.21 0.10 -0.13 -0.12 0.03 0.13 -0.12 -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 -0.00 0.01 -0.00 -0.06 0.02 0.01 -0.00 -0.01 -0.00 -0.06 -0.02 0.01 0.01 0.01 -0.00 0.02 -0.08 0.00 0.63 -0.21 -0.10 0.01 -0.01 -0.00 0.02 0.08 0.00 0.63 0.21 -0.10 -0.13 -0.12 0.03 -0.13 0.12 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 0.01 0.02 0.01 -0.07 0.00 -0.04 0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.11 -0.22 -0.06 0.82 -0.00 0.42 -0.11 0.22 -0.06 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 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -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 -0.01 0.01 0.00 0.02 -0.01 -0.00 0.01 0.01 -0.00 -0.02 -0.01 0.00 0.04 0.04 -0.01 0.03 -0.11 0.00 -0.17 0.06 0.03 -0.04 0.04 0.01 -0.03 -0.11 -0.00 0.17 0.06 -0.03 -0.48 -0.46 0.10 0.48 -0.46 -0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 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 0.01 -0.01 -0.00 -0.02 0.01 0.00 0.01 0.01 -0.00 -0.02 -0.01 0.00 -0.04 -0.04 0.01 -0.03 0.12 -0.00 0.18 -0.06 -0.03 -0.04 0.04 0.01 -0.03 -0.12 -0.00 0.18 0.06 -0.03 0.48 0.46 -0.10 0.48 -0.46 -0.10 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.06 -0.01 0.00 0.01 0.00 0.03 -0.06 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.30 0.62 0.15 -0.00 -0.01 -0.00 -0.30 0.62 -0.15 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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -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 -0.01 -0.03 0.00 -0.02 -0.02 0.05 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.27 0.58 0.14 0.32 -0.00 0.16 0.27 -0.58 0.14 -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 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 6 6 6 1 1 1 1 1 7 6 6 6 6 6 6 6 6 6 1 1 6 1 1 1 1 5 7 7 53 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 6 6 6 6 1 1 1 1 1 7 6 6 6 6 6 6 6 6 6 1 1 6 1 1 1 1 5 7 7 53 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 11.00931 14.00307 14.00307 126.90040 371.00500 6310.70367 8011.61157 8430.53960 0.9975 -0.0 0.07067 0.0 1.0 0.0 -0.07067 -0.0 0.9975 asymmetric 1 0.01372 0.01081 0.01027 0.28598 0.22527 0.21407 621524.5 69.16 79.88 92.71 94.97 148.53 175.71 213.66 275.09 303.15 327.52 380.70 418.23 452.04 592.23 601.60 628.41 657.92 691.53 708.52 725.19 864.65 904.02 917.24 954.59 956.87 966.89 1041.93 1051.11 1142.52 1143.99 1155.52 1176.00 1211.30 1253.04 1296.92 1313.39 1320.47 1400.72 1407.51 1466.47 1466.66 1491.16 1493.31 1518.91 1539.19 1551.25 1563.03 1565.84 1568.78 1618.09 1619.08 1650.04 1660.90 1691.93 1710.26 1727.55 1822.12 1834.29 1858.08 1896.08 1904.53 1927.97 1972.46 2014.94 2091.06 2101.20 2186.79 2187.93 2199.64 2219.27 2372.23 2386.42 2398.99 2428.33 2436.55 2478.95 4563.27 4568.55 4577.66 4578.05 4602.11 4604.18 4638.17 4644.70 4645.08 4671.10 4675.81 0.236726 0.251911 0.252855 0.192360 -1064.134923 -1064.119738 -1064.118794 -1064.179290 158.077 59.385 127.323 0.000 0.000 0.000 0.889 2.981 43.626 0.889 2.981 34.410 156.299 53.423 49.288 1 0.595 1.978 4.895 2 0.596 1.975 4.610 3 0.597 1.971 4.317 4 0.597 1.970 4.269 5 0.605 1.947 3.392 6 0.610 1.931 3.066 7 0.618 1.904 2.691 8 0.634 1.852 2.216 9 0.643 1.825 2.038 10 0.651 1.799 1.897 11 0.671 1.738 1.631 12 0.687 1.691 1.470 13 0.702 1.647 1.340 14 0.776 1.445 0.921 15 0.781 1.431 0.898 16 0.797 1.390 0.837 17 0.815 1.345 0.774 18 0.837 1.293 0.708 19 0.848 1.267 0.677 20 0.859 1.241 0.648 21 0.959 1.030 0.448 0.331705e-88 -88.479248 -203.730998 0.255352e+21 20.407139 46.989175 0.123011e+06 5.089944 11.720028 0.100000e+01 0.000000 0.000000 0.280882e+09 8.448524 19.453444 0.739047e+07 6.868672 15.815702 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0191 0.0000 -6.0081 6.3384 -102.7743 -125.9742 -138.4439 0.0000 10.3375 0.0000 19.6231 -3.5767 -16.0464 0.0000 10.3375 0.0000 -69.0401 0.0000 106.5463 0.5245 -0.0000 -32.6034 -40.2914 -0.0000 14.1152 -0.0000 -3293.7355 -2416.1414 -1593.2317 -0.0000 90.7400 0.0000 -0.0000 -15.2556 -0.0000 -931.3628 -821.0000 -719.3597 0.0000 -18.4807 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -1064.3716494 2.693E-9 1.367E-5 0.2367262 0.2519109 -1064.1197384 -1064.1187942 -1064.1792896 16.2620519,-2.6591941,-13.6028578,-0.0000055,-3.4513024,-0.0000005 C01 [X(C15H11B1I1N3)] -1.1366702 0.0000006 2.2195762 -0.2439718 -0.3178411 0.0468916 -0.1689593 -0.0581848 0.0565293 0.0657913 0.1023767 -0.1116124 0.1698594 0. -0.048798 0. 0.2486336 0. -0.0620193 0. -0.0130552 -0.2439716 0.3178413 0.0468915 0.1689594 -0.0581851 -0.0565293 0.0657912 -0.1023768 -0.1116123 0.2312415 -0.1843788 -0.0748299 0.2157914 -0.0183863 -0.0778756 -0.0656112 0.070922 0.0755371 0.2312414 0.1843787 -0.0748299 -0.2157915 -0.0183862 0.0778757 -0.0656112 -0.0709219 0.0755371 0.0692096 0.0233166 0.0206693 0.0365336 0.0149345 -0.0133865 0.0183757 -0.0101519 0.1179954 -0.0167354 0. 0.0410707 0. 0.0974904 0. 0.0392553 0. 0.098805 0.0692095 -0.0233167 0.0206693 -0.0365337 0.0149345 0.0133866 0.0183757 0.0101519 0.1179954 0.3444549 -0.0501181 -0.0081882 -0.12048 0.1514045 0.0106304 -0.0268549 0.0084433 0.0915939 0.344455 0.050118 -0.0081882 0.1204798 0.1514044 -0.0106304 -0.026855 -0.0084433 0.0915939 -0.6946147 0.0000002 0.1375163 0.0000002 -0.1504023 0. 0.06561 0. -0.2267966 0.118723 -0.2719865 0.1933422 0.0171255 -0.2003197 -0.100596 0.1428823 -0.1078318 -0.0687635 0.1187231 0.2719863 0.1933422 -0.0171256 -0.2003198 0.1005959 0.1428824 0.1078317 -0.0687636 -0.3060735 0.3030853 -0.1589512 -0.074226 0.1756767 -0.0504628 -0.1263022 0.1220797 -0.0304809 -0.3060736 -0.3030851 -0.1589511 0.0742263 0.1756769 0.0504628 -0.1263023 -0.1220797 -0.0304809 0.1636265 0.3314958 0.0387537 -0.0838555 0.2710449 -0.0386309 0.0673853 0.0914776 0.0349536 0.1524832 -0.0148871 0.0762559 -0.0163367 0.2010107 -0.0237116 0.0790808 -0.0376067 -0.0309863 0.1636263 -0.3314958 0.0387539 0.0838556 0.2710451 0.0386309 0.0673852 -0.0914777 0.0349536 0.1524832 0.0148872 0.0762559 0.0163367 0.2010107 0.0237115 0.0790808 0.0376066 -0.0309863 -0.0798978 -0.3555736 0.0164112 -0.0274409 -0.2991224 0.0089677 0.0035185 -0.0872512 -0.1062063 0.0607767 -0.0384386 -0.0067805 0.0033268 -0.1298484 0.0151865 -0.0057241 0.0012331 0.0899139 -0.0497918 -0.0377031 -0.0506409 -0.0721327 0.0713852 -0.0216136 -0.0490718 -0.0138832 0.0837404 -0.0798976 0.3555735 0.0164111 0.0274408 -0.2991226 -0.0089677 0.0035185 0.0872513 -0.1062063 0.0607767 0.0384385 -0.0067805 -0.0033269 -0.1298484 -0.0151865 -0.0057241 -0.0012331 0.0899139 -0.0497918 0.0377032 -0.0506409 0.0721327 0.0713851 0.0216136 -0.0490718 0.0138832 0.0837404 0.0076388 0.0842466 -0.0373012 0.0739931 -0.0192096 0.0301134 -0.0407476 0.0373044 0.1023956 0.0076387 -0.0842466 -0.0373012 -0.0739931 -0.0192095 -0.0301133 -0.0407476 -0.0373044 0.1023957 1.0832119 -0.0000002 -0.0586261 -0.0000002 0.393302 0. -0.0520433 0. 1.0441127 -0.5402518 -0.037218 -0.0413816 -0.0958958 -0.3417168 -0.0912924 -0.0385527 -0.0062875 -0.3057953 -0.5402518 0.0372181 -0.0413816 0.0958959 -0.3417169 0.0912925 -0.0385527 0.0062875 -0.3057953 -0.3980564 0. -0.0996639 0. -0.2263605 0. -0.0391409 0. -0.7876362 240.6859025|0.0000051|252.8209867|11.8427139|-0.0000159|152.2026091 0.000017763 0.000003667 -0.000004911 -0.000008458 -0.000000000 0.000000060 0.000017763 -0.000003666 -0.000004911 -0.000032508 0.000005206 -0.000000926 -0.000032507 -0.000005207 -0.000000927 0.000000304 -0.000000739 0.000001955 0.000001377 0.000000000 0.000000703 0.000000304 0.000000739 0.000001955 0.000000155 -0.000001132 0.000006891 0.000000155 0.000001132 0.000006891 0.000040807 0.000000001 -0.000000496 0.000015724 -0.000031165 0.000000734 0.000015724 0.000031167 0.000000734 0.000011535 -0.000011935 0.000004109 0.000011536 0.000011935 0.000004110 -0.000002825 0.000004951 0.000006829 -0.000007628 0.000011305 0.000002659 -0.000002826 -0.000004952 0.000006829 -0.000007629 -0.000011305 0.000002659 0.000001447 -0.000010707 -0.000002451 -0.000001419 -0.000001279 -0.000002794 -0.000001062 0.000001089 -0.000001062 0.000001447 0.000010708 -0.000002451 -0.000001420 0.000001279 -0.000002795 -0.000001061 -0.000001089 -0.000001062 -0.000000174 0.000000216 -0.000000263 -0.000000174 -0.000000216 -0.000000263 -0.000051378 -0.000000002 0.000053188 0.000011852 -0.000000322 -0.000011334 0.000011853 0.000000321 -0.000011334 -0.000008678 0.000000000 -0.000052327 359.8960699999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,31,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2,19.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2I/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.7185,1.2014,.2747;-4.3864,0,.502;-3.7185,-1.2014,.2747;-2.408,-1.1705,-.1745;-2.408,1.1705,-.1745;-4.2044,2.1634,.4379;-5.4209,0,.8514;-4.2044,-2.1634,.4379;-1.8113,-2.0675,-.3768;-1.8113,2.0675,-.3768;-1.7784,0,-.3847;.618,-1.237,-.4925;.618,1.237,-.4925;1.8747,-.7375,-.0797;1.8747,.7375,-.0797;1.2919,-3.3915,-.1289;2.8746,-1.63,.2876;1.2919,3.3915,-.1289;2.8746,1.63,.2876;2.5723,-2.9922,.2521;1.0299,-4.455,-.1377;3.8631,-1.2856,.6032;2.5723,2.9922,.2521;1.0299,4.455,-.1377;3.8631,1.2856,.6032;3.3169,-3.7407,.529;3.3169,3.7407,.529;-.3089,0,-.9502;.3315,2.5397,-.4974;.3315,-2.5397,-.4974;-.518,0,-3.2212; Gaussian 16 3-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C15H11BIN3)] RwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.8960699999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,31,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2,19.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2I/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.7185,1.2014,.2747;-4.3864,0,.502;-3.7185,-1.2014,.2747;-2.408,-1.1705,-.1745;-2.408,1.1705,-.1745;-4.2044,2.1634,.4379;-5.4209,0,.8514;-4.2044,-2.1634,.4379;-1.8113,-2.0675,-.3768;-1.8113,2.0675,-.3768;-1.7784,0,-.3847;.618,-1.237,-.4925;.618,1.237,-.4925;1.8747,-.7375,-.0797;1.8747,.7375,-.0797;1.2919,-3.3915,-.1289;2.8746,-1.63,.2876;1.2919,3.3915,-.1289;2.8746,1.63,.2876;2.5723,-2.9922,.2521;1.0299,-4.455,-.1377;3.8631,-1.2856,.6032;2.5723,2.9922,.2521;1.0299,4.455,-.1377;3.8631,1.2856,.6032;3.3169,-3.7407,.529;3.3169,3.7407,.529;-.3089,0,-.9502;.3315,2.5397,-.4974;.3315,-2.5397,-.4974;-.518,0,-3.2212; chk=23_I_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 28 29 30 31 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 126.9004000 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_I_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 908 A 793 A 793 1265 908 76 76 1656.5842848188 31 31 31 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 -0.0250530201 0.000000 1.393176 0.000000 2.402745 1.393176 0.000000 2.746866 2.396184 1.385724 0.000000 1.385724 2.396184 2.746866 2.341089 0.000000 1.090063 2.171995 3.403601 3.836329 2.141947 0.000000 2.161924 1.091954 2.161924 3.391193 3.391193 2.516178 0.000000 3.403601 2.171995 1.090063 2.141947 3.836329 4.326825 2.516178 0.000000 3.840252 3.417266 2.193660 1.096132 3.298779 4.928629 4.337300 2.529802 0.000000 2.193660 3.417266 3.840252 3.298779 1.096132 2.529802 4.337300 4.928629 4.135015 0.000000 2.375331 2.754561 2.375331 1.345639 1.345639 3.352991 3.846513 3.352991 2.067784 2.067784 0.000000 5.033882 5.250051 4.404034 3.043408 3.879980 5.973649 6.309107 4.997981 2.569968 4.103031 2.699027 0.000000 4.404034 5.250051 5.033882 3.879980 3.043408 4.997981 6.309107 5.973649 4.103031 2.569968 2.699027 2.474023 0.000000 5.930354 6.331148 5.623631 4.305604 4.689473 6.755667 7.391685 6.265564 3.929893 4.641432 3.739297 1.413940 2.376600 0.000000 5.623631 6.331148 5.930354 4.689473 4.305604 6.265564 7.391685 6.755667 4.641432 3.929893 3.739297 2.376600 1.413940 1.474925 0.000000 6.808952 6.644022 5.483060 4.315558 5.873986 7.835051 7.584525 5.660305 3.382951 6.284288 4.582000 2.286532 4.691438 2.717733 4.170196 0.000000 7.175459 7.444838 6.607125 5.322716 5.996950 8.032834 8.472982 7.100753 4.753026 6.005969 4.975983 2.419833 3.731094 1.389805 2.596133 2.404467 0.000000 5.483060 6.644022 6.808952 5.873986 4.315558 5.660305 7.584525 7.835051 6.284288 3.382951 4.582000 4.691438 2.286532 4.170196 2.717733 6.783026 5.281530 0.000000 6.607125 7.444838 7.175459 5.996950 5.322716 7.100753 8.472982 8.032834 6.005969 4.753026 4.975983 3.731094 2.419833 2.596133 1.389805 5.281530 3.260064 2.404467 0.000000 7.560521 7.578864 6.540823 5.320162 6.504941 8.517008 8.555946 6.829770 4.524029 6.724034 5.318647 2.730304 4.718075 2.383430 3.808853 1.394298 1.395796 6.522020 4.632272 0.000000 7.396764 7.042174 5.770947 4.754808 6.592961 8.457704 7.901794 5.742916 3.718847 7.118461 5.272064 3.263556 5.717881 3.812716 5.261014 1.095273 3.400608 7.850851 6.372680 2.161126 0.000000 7.985873 8.349671 7.589214 6.320196 6.779701 8.775439 9.375900 8.116841 5.811261 6.663542 5.869901 3.425423 4.253797 2.172682 2.917689 3.403211 1.093253 5.387254 3.094762 2.168389 4.315145 0.000000 6.540823 7.578864 7.560521 6.504941 5.320162 6.829770 8.555946 8.517008 6.724034 4.524029 5.318647 4.718075 2.730304 3.808853 2.383430 6.522020 4.632272 1.394298 1.395796 5.984450 7.615212 4.482104 0.000000 5.770948 7.042174 7.396764 6.592961 4.754808 5.742916 7.901794 8.457704 7.118461 3.718847 5.272064 5.717881 3.263556 5.261014 3.812716 7.850851 6.372680 1.095273 3.400608 7.615212 8.909923 6.444367 2.161126 0.000000 7.589214 8.349671 7.985873 6.779701 6.320196 8.116841 9.375900 8.775439 6.663542 5.811261 5.869901 4.253797 3.425423 2.917689 2.172682 5.387254 3.094762 3.403211 1.093253 4.482104 6.444367 2.571222 2.168389 4.315145 0.000000 8.601518 8.563528 7.483983 6.314673 7.575614 9.562296 9.510319 7.685470 5.469779 7.800932 6.386722 3.820467 5.753724 3.386747 4.743911 2.157609 2.169997 7.443277 5.394349 1.091464 2.486889 2.516255 6.779665 8.534873 5.056490 0.000000 7.483983 8.563528 8.601518 7.575614 6.314673 7.685470 9.510319 9.562296 7.800932 5.469780 6.386722 5.753724 3.820467 4.743911 3.386747 7.443277 5.394349 2.157609 2.169997 6.779665 8.534873 5.056490 1.091464 2.486889 2.516255 7.481484 0.000000 3.817017 4.328381 3.817017 2.525532 2.525532 4.667185 5.420218 4.667185 2.619305 2.619305 1.574604 1.612056 1.612056 2.463624 2.463624 3.839177 3.784700 3.839177 3.784700 4.324355 4.722203 4.633669 4.324355 4.722203 4.633669 5.415433 5.415433 0.000000 4.334793 5.450470 5.567324 4.623369 3.079619 4.646653 6.431182 6.600708 5.082622 2.197583 3.303773 3.787597 1.333856 3.646341 2.409142 6.019780 4.946783 1.335513 2.812698 6.015427 7.038672 5.321315 2.405733 2.070082 3.905887 7.029223 3.377576 2.658078 0.000000 5.567324 5.450470 4.334793 3.079619 4.623369 6.600708 6.431182 4.646653 2.197583 5.082622 3.303773 1.333856 3.787597 2.409142 3.646341 1.335513 2.812698 6.019780 4.946783 2.405733 2.070082 3.905887 6.015427 7.038672 5.321315 3.377576 7.029223 2.658078 5.079467 0.000000 4.889613 5.369007 4.889613 3.771570 3.771570 5.626635 6.373728 5.626635 3.746726 3.746726 3.103900 3.204140 3.204140 4.017179 4.017179 4.933624 5.145798 4.933624 5.145798 5.528791 5.634807 5.955901 5.528791 5.634807 5.955901 6.539362 6.539362 2.280645 3.819853 3.819853 0.000000 C15H11BIN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.8960699999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,31,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2,19.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2I/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.3403,-1.2014,-1.7901;-3.967,0,-2.114;-3.3403,1.2014,-1.7901;-2.111,1.1705,-1.1512;-2.111,-1.1705,-1.1512;-3.7966,-2.1634,-2.0236;-4.9381,0,-2.6132;-3.7966,2.1634,-2.0236;-1.551,2.0675,-.8625;-1.551,-2.0675,-.8625;-1.5196,0,-.8498;.8342,1.237,-.3873;.8342,-1.237,-.3873;2.1383,.7375,-.6088;2.1383,-.7375,-.6088;1.5546,3.3915,-.6468;3.1817,1.63,-.8236;1.5546,-3.3915,-.6468;3.1817,-1.63,-.8236;2.8774,2.9922,-.8334;1.2943,4.455,-.677;4.2061,1.2856,-.9888;2.8774,-2.9922,-.8334;1.2943,-4.455,-.677;4.2061,-1.2856,-.9888;3.6549,3.7407,-.9965;3.6549,-3.7407,-.9965;-.1503,0,-.0724;.5502,-2.5397,-.425;.5502,2.5397,-.425;-.6945,0,2.1424; 0.2859810 0.2252657 0.2140718 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 900 900 900 900 900 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1064.80206762124 -1064.99255428480 -0.190486663555 -1065.18894288404 -0.196388599243 -1065.18916454764 -0.000221663595 -1065.18920275408 -0.000038206441 -1065.18922284921 -0.000020095127 -1065.18922346341 -0.000000614207 -1065.18922355549 -0.000000092076 -1065.18922357311 -0.000000017624 -1065.18922357542 -0.000000002303 -1065.18922357578 -0.000000000360 -1065.18922357589 -0.000000000118 -1065.18922358 12 8.767770059520e+02 -5.727900322062e+03 2.129374860735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571195804 LenY= 1570370432 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. PT5698.200S Tue Sep 3 13:56:26 2024 -14.52837 -14.42729 -14.42728 -10.36652 -10.36650 -10.35094 -10.33651 -10.33650 -10.31656 -10.31656 -10.30411 -10.30409 -10.29900 -10.29899 -10.29677 -10.29647 -10.29388 -10.29388 -6.90508 -6.85829 -4.92202 -4.91479 -4.91441 -1.95676 -1.95459 -1.95422 -1.94798 -1.94798 -1.11773 -1.04170 -1.03511 -0.95440 -0.92859 -0.91021 -0.89031 -0.88005 -0.82503 -0.77797 -0.77777 -0.75286 -0.74666 -0.72515 -0.69520 -0.68165 -0.68108 -0.62161 -0.61972 -0.60209 -0.58794 -0.58522 -0.58315 -0.55639 -0.55628 -0.54865 -0.53738 -0.50694 -0.50156 -0.49826 -0.49162 -0.48711 -0.47850 -0.47409 -0.47062 -0.43844 -0.43169 -0.41420 -0.39171 -0.38398 -0.37404 -0.35910 -0.33613 -0.32619 -0.32448 -0.30096 -0.29802 -0.28635 -0.02186 0.01316 0.01473 0.02231 0.05894 0.09369 0.10527 0.12214 0.12635 0.13500 0.13728 0.14348 0.15027 0.15883 0.16213 0.17307 0.17430 0.18420 0.18903 0.19024 0.19057 0.20097 0.20556 0.22447 0.22954 0.22964 0.24490 0.24629 0.25077 0.25634 0.25698 0.26436 0.26809 0.27241 0.27539 0.27865 0.28315 0.28684 0.28902 0.29306 0.29364 0.29683 0.31145 0.31364 0.31474 0.31916 0.32110 0.32910 0.33958 0.34333 0.34625 0.34822 0.35864 0.36366 0.36884 0.38522 0.38830 0.39194 0.39800 0.40019 0.40149 0.41358 0.41941 0.42591 0.42687 0.43565 0.43637 0.44169 0.44268 0.44592 0.44779 0.45229 0.45980 0.46519 0.46544 0.47005 0.47455 0.48392 0.48802 0.49440 0.49494 0.49781 0.50219 0.50974 0.50978 0.51493 0.51614 0.52349 0.53592 0.53917 0.54163 0.54335 0.54748 0.55752 0.55878 0.56651 0.57533 0.57788 0.58093 0.59996 0.60414 0.62515 0.62574 0.62818 0.63752 0.64124 0.64885 0.65402 0.65754 0.65791 0.66475 0.67712 0.68011 0.69401 0.70153 0.70528 0.71145 0.71355 0.71691 0.72163 0.73173 0.73343 0.73697 0.74043 0.74632 0.75428 0.75939 0.76226 0.77073 0.77656 0.77962 0.78425 0.79072 0.79479 0.80400 0.80790 0.81577 0.82180 0.83923 0.84003 0.84591 0.85144 0.85331 0.86143 0.87206 0.87817 0.87948 0.88550 0.89346 0.89590 0.90097 0.90601 0.91166 0.92641 0.94062 0.94789 0.94836 0.95763 0.96709 0.97114 0.97943 0.98200 0.98528 1.00756 1.01160 1.01248 1.01643 1.02363 1.02655 1.02843 1.03498 1.04238 1.05683 1.07125 1.07364 1.07446 1.08061 1.08305 1.09875 1.10739 1.10997 1.11750 1.11858 1.13476 1.15101 1.15222 1.15740 1.16453 1.16641 1.17242 1.17686 1.18609 1.18718 1.20201 1.20705 1.21340 1.21490 1.23419 1.23569 1.24190 1.24621 1.26049 1.26397 1.27120 1.27555 1.28223 1.28844 1.31140 1.31962 1.31973 1.33249 1.33420 1.33862 1.35246 1.36278 1.36533 1.36764 1.37079 1.39183 1.39376 1.40187 1.40300 1.41415 1.41534 1.41873 1.42073 1.43476 1.43602 1.43847 1.44374 1.45799 1.46150 1.47267 1.47288 1.47489 1.48131 1.49082 1.49299 1.50636 1.51814 1.52879 1.53343 1.53422 1.54759 1.55649 1.55760 1.57208 1.57415 1.57699 1.57967 1.58823 1.58941 1.60609 1.60750 1.61823 1.62408 1.63911 1.65475 1.65781 1.66271 1.68100 1.68971 1.69028 1.69952 1.71294 1.71417 1.71984 1.73016 1.73165 1.74151 1.75128 1.76057 1.76141 1.77057 1.77303 1.78013 1.79091 1.80502 1.80965 1.82245 1.82943 1.83210 1.84194 1.85268 1.85293 1.85920 1.88260 1.89237 1.90011 1.90277 1.91424 1.92546 1.92563 1.93756 1.94150 1.94367 1.98829 2.00132 2.00417 2.00672 2.01667 2.02706 2.02866 2.04836 2.05227 2.06012 2.07655 2.09432 2.09766 2.11266 2.11728 2.11905 2.14400 2.14414 2.15584 2.16714 2.18477 2.20358 2.21256 2.21781 2.25524 2.26903 2.29323 2.30491 2.31953 2.33153 2.33919 2.35162 2.38032 2.38337 2.39326 2.39705 2.40470 2.40939 2.41633 2.42589 2.42691 2.43804 2.45618 2.45647 2.47718 2.49575 2.50202 2.51607 2.53183 2.53410 2.54845 2.55138 2.55611 2.58112 2.58314 2.60567 2.61092 2.64429 2.64798 2.66468 2.66689 2.67349 2.70759 2.70793 2.74445 2.74624 2.75179 2.75871 2.76792 2.77716 2.78638 2.79195 2.79751 2.79945 2.81321 2.82318 2.82445 2.85015 2.85693 2.85892 2.86197 2.87422 2.88338 2.89313 2.89707 2.89887 2.91325 2.91529 2.93042 2.94441 2.94898 2.96388 2.96628 2.97617 2.98171 2.98174 2.98712 2.99974 3.01125 3.02556 3.03162 3.03645 3.03854 3.05065 3.05603 3.07191 3.07421 3.08153 3.08412 3.09028 3.09554 3.09634 3.10956 3.13098 3.13134 3.13312 3.14167 3.15889 3.15909 3.17156 3.17250 3.17878 3.18623 3.19123 3.19159 3.19885 3.19898 3.20646 3.20966 3.21708 3.22689 3.22881 3.23907 3.24248 3.24340 3.25002 3.25173 3.27455 3.27756 3.27891 3.28361 3.28860 3.29633 3.29815 3.30382 3.30401 3.31642 3.32381 3.33422 3.33958 3.34800 3.35049 3.35652 3.36410 3.37231 3.38234 3.38273 3.38904 3.39583 3.39784 3.41334 3.42551 3.43609 3.44122 3.45306 3.46592 3.46975 3.47239 3.47861 3.48329 3.48368 3.48823 3.49469 3.49962 3.51100 3.51791 3.51822 3.53228 3.53716 3.53960 3.55668 3.56026 3.56855 3.57763 3.58875 3.60334 3.60396 3.61059 3.61075 3.62263 3.62605 3.64451 3.64730 3.64827 3.65520 3.65978 3.66107 3.67345 3.68037 3.69569 3.71354 3.71491 3.72300 3.72852 3.74617 3.77144 3.77497 3.78142 3.78678 3.79774 3.80769 3.82397 3.82863 3.84353 3.85519 3.86211 3.86378 3.86996 3.87298 3.87925 3.88114 3.88764 3.89542 3.91017 3.91258 3.91462 3.92644 3.94151 3.94710 3.95184 3.96062 3.98251 3.98397 3.99876 4.00632 4.01679 4.02613 4.02929 4.03750 4.04004 4.04411 4.04878 4.05562 4.07115 4.07928 4.08323 4.10440 4.10589 4.12957 4.13356 4.17286 4.17508 4.18751 4.19163 4.19397 4.19799 4.21659 4.22632 4.22844 4.23152 4.23578 4.25478 4.26014 4.26374 4.27575 4.28239 4.31531 4.32992 4.33667 4.35025 4.35125 4.35252 4.38263 4.38274 4.39990 4.40009 4.40025 4.41282 4.42433 4.44929 4.45800 4.47291 4.47701 4.48996 4.49120 4.50014 4.51131 4.52780 4.53203 4.54364 4.55631 4.56002 4.59571 4.59582 4.61496 4.61974 4.62224 4.63275 4.64726 4.66895 4.67276 4.67723 4.68856 4.70212 4.70586 4.71226 4.72614 4.75831 4.77485 4.79471 4.80794 4.81081 4.81872 4.84910 4.85089 4.87520 4.90047 4.92809 4.93279 4.94724 4.95173 4.97509 4.97736 4.99672 5.01336 5.01998 5.02207 5.05487 5.05702 5.08292 5.08581 5.09243 5.11019 5.12226 5.12948 5.14819 5.15145 5.16336 5.17939 5.18962 5.21357 5.23401 5.24112 5.24548 5.25943 5.27059 5.27321 5.27672 5.29145 5.29696 5.31220 5.33430 5.34043 5.35997 5.38530 5.39911 5.42128 5.42435 5.44083 5.46667 5.47541 5.47713 5.48823 5.49512 5.49544 5.49901 5.54911 5.54939 5.58239 5.60568 5.64261 5.65238 5.65523 5.69353 5.72497 5.75991 5.78050 5.79666 5.80837 5.86185 5.89551 5.92724 5.97217 5.98287 6.02823 6.06188 6.07506 6.12562 6.15987 6.18777 6.21772 6.24496 6.24685 6.27715 6.63314 6.76335 6.82441 15.47302 22.99606 23.04800 23.15306 23.20749 23.23490 23.23701 23.26052 23.28098 23.37593 23.41652 23.48336 23.55824 23.66316 23.86596 23.94815 32.77738 32.85128 33.04831 34.90201 34.91584 35.11958 43.12635 119.82189 1-A. Mulliken charges: 1 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 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N I -0.144104 -0.038383 -0.144104 0.034050 0.034050 0.134792 0.139534 0.134792 0.169787 0.169787 0.017511 0.057937 0.057937 0.049387 0.049387 -0.009206 -0.131106 -0.009206 -0.131106 -0.107672 0.101783 0.105983 -0.107672 0.101783 0.105983 0.116197 0.116197 0.000671 -0.352599 -0.352599 -0.169792 -0.00000 -1.9547 0.0000 -6.0976 6.4033 -102.7981 -126.1395 -139.7968 0.0000 10.7975 0.0000 20.1134 -3.2280 -16.8853 0.0000 10.7975 0.0000 -68.1072 0.0000 103.8056 -0.0301 -0.0000 -35.5747 -40.2589 -0.0000 12.6926 -0.0000 -3287.6019 -2421.2154 -1623.8745 -0.0000 98.8568 0.0000 -0.0000 -9.1401 -0.0000 -932.9421 -827.6851 -731.3871 0.0000 -16.1405 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-09-03T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-1065.1892236 RMSD=9.006e-09 Dipole=-1.1168198,0.0000006,2.2581654 Quadrupole=16.7052246,-2.3999754,-14.3052492,-0.0000055,-3.6330776,-0.0000005 PG=C01 [X(C15H11B1I1N3)] 0 -3.7185430407 1.2013737621 0.2747411722 0 -4.3863892297 0.0000012408 0.501954645 0 -3.71854367 -1.2013716862 0.2747414709 0 -2.4080218735 -1.1705439874 -0.1744955024 0 -2.4080212613 1.1705452676 -0.174495793 0 -4.2044487865 2.1634136018 0.4378753115 0 -5.4209302763 0.0000015548 0.8513665011 0 -4.2044499184 -2.1634112318 0.4378758503 0 -1.8113302862 -2.0675070367 -0.3767892973 0 -1.8113292045 2.067507954 -0.3767898138 0 -1.7784463826 0.0000004485 -0.3847463833 0 0.6179955946 -1.2370119329 -0.492510865 0 0.6179962632 1.2370115285 -0.4925111796 0 1.8746978561 -0.7374632338 -0.0797451962 0 1.8746982549 0.7374622553 -0.0797453848 0 1.2918776883 -3.3915132674 -0.1288690509 0 2.8746485328 -1.6300328572 0.2876444114 0 1.291879524 3.3915125921 -0.1288699135 0 2.8746494138 1.6300314311 0.287643999 0 2.5722985687 -2.9922257843 0.2521269042 0 1.0299200894 -4.4549619144 -0.1376629527 0 3.863093084 -1.2856118721 0.6031647778 0 2.5723001867 2.9922245126 0.252126147 0 1.0299225007 4.4549613785 -0.1376640856 0 3.8630937773 1.285609991 0.6031644555 0 3.3168646669 -3.7407426524 0.5289627379 0 3.3168666886 3.7407410485 0.5289617945 0 -0.3088647044 -0.0000000077 -0.9501738316 0 0.3315278609 2.5397333023 -0.4973683273 0 0.331526486 -2.5397335519 -0.4973676808 0 -0.5180182126 -0.0000002494 -3.2212080505