Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 20-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 63 64 318 (5D, 7F) def2SVP 102 102 C1[X(C9H22BIN3)] C1[X(C9H22BIN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 287.83187 0 2 AuxInfo=1/0/N:14,2,3,1,4,18,23,19,21,13;25,29,33,24/E:(2,3)(4,5)(8,9);(1,2,3)/CRV:6.4,10.4;4.3/rA:36nCCCCHHHHHHHHN4CHHHB4NHNHIC3CHHHCHHHCHHH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;s13;s2s18;s19;s3s18;s21;s18;;s24;s25;s25;s25;s24;s29;s29;s29;s24;s33;s33;s33;/rC:1.1896,.3964,.9254;1.9399,-.7657,.2508;-1.8706,-.4073,.6313;-1.2055,.9795,.5874;.7168,.0319,1.8493;1.8191,1.2644,1.1833;2.6297,-.3616,-.5141;-1.4625,-.9802,1.4844;-1.1237,1.475,1.5694;-2.9537,-.3139,.8103;-1.7842,1.6372,-.0781;2.5612,-1.309,.9789;.1227,.7768,-.0261;.5321,1.879,-.8986;-.1904,1.9761,-1.7195;.5994,2.8291,-.3402;1.5094,1.6467,-1.3418;-.1454,-.7832,-.9542;.9342,-1.5937,-.3581;.6189,-2.3598,.2317;-1.5567,-1.0779,-.6133;-2.2277,-.8478,-1.3381;.1412,-.4872,-3.1254;-.2834,-2.8676,-4.8787;-1.2492,-1.8962,-5.4733;-.8845,-1.4951,-6.4294;-2.2333,-2.355,-5.6425;-1.3905,-1.0394,-4.7817;-.7591,-3.762,-3.7883;-1.821,-4.0205,-3.9013;-.1775,-4.6979,-3.7494;-.624,-3.2639,-2.8053;1.1697,-2.5541,-4.9123;1.7374,-3.406,-5.3262;1.3918,-1.6719,-5.529;1.5648,-2.3897,-3.8884; /usr/local/CompChem/Gaussian/g16/g16 Output=89_tBuI_p.log chk=89_tBuI_p.chk Mem=24000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 1 1 1 1 1 1 1 1 14 12 1 1 1 11 14 1 14 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 1.0078250 14.0030740 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 2 0 1 1 1 3 2 1 2 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 3 3 3 3 4 4 4 13 14 14 14 18 18 18 19 21 23 24 24 24 25 25 25 29 29 29 33 33 33 2 5 6 13 7 12 19 4 8 10 21 9 11 13 14 15 16 17 19 21 23 20 22 28 25 29 33 26 27 28 30 31 32 34 35 36 1.539 1.1001 1.1028 1.4793 1.1064 1.1007 1.438 1.5387 1.1057 1.1017 1.4482 1.1029 1.1002 1.477 1.4641 1.0979 1.1041 1.0979 1.4757 1.4815 2.21 1.0169 1.0142 2.3226 1.4933 1.4884 1.4869 1.099 1.0989 1.1101 1.0988 1.1026 1.1102 1.1043 1.0991 1.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 2 5 5 6 1 1 1 7 7 12 4 4 4 8 8 10 3 3 3 9 9 11 1 1 4 13 13 13 15 15 16 19 19 21 2 2 18 3 3 18 18 25 25 29 24 24 24 26 26 27 23 24 24 24 30 30 31 24 24 24 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 14 14 14 18 18 18 19 19 19 21 21 21 23 24 24 24 25 25 25 25 25 25 28 29 29 29 29 29 29 33 33 33 33 33 33 5 6 13 6 13 13 7 12 19 12 19 19 8 10 21 10 21 21 9 11 13 11 13 13 4 14 14 15 16 17 16 17 17 21 23 23 18 20 20 18 22 22 28 29 33 33 26 27 28 27 28 28 25 30 31 32 31 32 32 34 35 36 35 36 36 109.1162 114.7447 105.2976 108.0417 108.3885 111.0829 109.3411 110.9755 106.2286 106.6016 110.7102 112.9925 109.2356 110.6823 107.4058 106.348 110.0629 113.0797 114.3018 109.1873 106.0751 108.0014 111.3942 107.6851 114.6257 112.0367 113.3084 109.1611 111.3108 109.283 110.0039 107.6149 109.3882 119.651 112.0583 112.1041 111.4976 113.8953 114.9071 108.1906 111.4483 114.8784 125.6788 118.4224 119.0704 117.1024 111.6655 111.646 109.6506 108.398 107.6072 107.7107 122.9451 112.0141 111.5536 109.883 108.2852 108.3149 106.5882 110.3788 112.2978 110.9961 107.763 106.0848 109.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 13 13 13 2 2 5 5 6 6 1 1 7 7 12 12 8 8 8 10 10 10 21 21 21 4 4 8 8 10 10 3 3 9 9 11 11 1 1 1 4 4 4 21 21 23 23 19 19 23 23 19 21 18 29 29 29 33 33 33 25 25 25 33 33 33 25 25 25 29 29 29 24 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 2 2 2 2 2 2 2 2 2 13 13 13 13 13 13 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 21 21 21 21 21 21 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 21 21 21 21 23 23 28 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 28 28 28 7 12 19 7 12 19 7 12 19 4 14 4 14 4 14 18 20 18 20 18 20 9 11 13 9 11 13 9 11 13 18 22 18 22 18 22 1 14 1 14 1 14 15 16 17 15 16 17 2 20 2 20 3 22 3 22 28 28 25 26 27 28 26 27 28 30 31 32 30 31 32 34 35 36 34 35 36 23 23 23 -165.0027 -47.6893 75.4914 -43.6257 73.6878 -163.1316 78.8336 -163.8529 -40.6723 134.46 -94.6118 17.7989 148.7271 -100.7526 30.1756 38.7514 -93.2822 -79.8563 148.11 160.6559 28.6223 -44.1839 -165.2593 78.9541 72.5841 -48.4914 -164.2779 -163.5349 75.3896 -40.3969 40.3334 -86.8862 -78.4867 154.2937 162.7397 35.5201 -86.4749 143.2163 38.4765 -91.8323 156.7249 26.4162 167.6026 -70.7777 50.1524 -60.8017 60.818 -178.2519 -128.3799 3.14 97.3649 -131.1152 83.8351 -150.9496 -141.9288 -16.7135 123.9956 -13.796 -107.7639 -164.3239 -42.7885 76.5022 42.3531 163.8885 -76.8208 32.0001 153.5718 -88.4416 -174.1551 -52.5835 65.4031 -129.0257 -8.7548 113.6424 77.3048 -162.4243 -40.0271 20.816 -100.8258 142.4979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 333 A 318 A 546 333 1224.1191149563 36 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 59 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00113 0.00150 0.00191 0.00208 0.00457 0.00531 0.00658 0.00838 0.00906 0.01055 0.01137 0.01946 0.02659 0.03037 0.03358 0.03858 0.04108 0.04461 0.04791 0.05337 0.05612 0.05639 0.06179 0.06397 0.06568 0.06869 0.06938 0.07139 0.07207 0.07353 0.07486 0.07583 0.07768 0.08350 0.08493 0.08610 0.08668 0.08817 0.08917 0.09431 0.09894 0.10760 0.11358 0.12178 0.12624 0.14319 0.15502 0.15616 0.15851 0.15944 0.16029 0.16042 0.16181 0.16304 0.16495 0.16527 0.16819 0.17334 0.19485 0.20896 0.21613 0.22209 0.23216 0.25583 0.26387 0.27803 0.29815 0.30199 0.31783 0.32100 0.32594 0.32723 0.32987 0.33039 0.33204 0.33246 0.33316 0.33389 0.33474 0.33502 0.33555 0.33575 0.33618 0.33676 0.33721 0.33768 0.33805 0.33860 0.33915 0.33929 0.34347 0.34821 0.35630 0.35949 0.36970 0.38372 0.42882 0.44818 0.45164 0.56303 0.88314 -8.33562051e-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 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.89899 2.07889 2.08198 2.79919 2.08860 2.07817 2.71745 2.90463 2.08703 2.07831 2.73404 2.08401 2.07869 2.78806 2.76976 2.07321 2.08461 2.07459 2.76056 2.76577 4.29501 1.91545 1.91486 6.48157 2.82202 2.82545 2.82276 2.08140 2.08478 2.09589 2.08789 2.08222 2.09760 2.08546 2.08142 2.09580 1.90315 1.99632 1.84848 1.88217 1.89941 1.93254 1.91580 1.94434 1.84878 1.86585 1.92476 1.96494 1.91781 1.93282 1.87424 1.85683 1.92331 1.95931 1.98430 1.90121 1.87198 1.88529 1.94282 1.87510 1.99123 1.94239 1.96191 1.91510 1.93363 1.91225 1.91585 1.87689 1.90922 2.09410 2.00667 1.98200 1.97312 2.00665 2.00353 1.90586 1.97128 2.02493 1.20344 2.05195 2.08794 2.08975 1.95415 1.94875 1.94007 1.89080 1.86248 1.86301 2.37725 1.94926 1.95673 1.93226 1.88095 1.84847 1.89173 1.94647 1.94907 1.94377 1.88794 1.86275 1.86971 -2.91339 -0.85019 1.29197 -0.80478 1.25842 -2.88260 1.32843 -2.89156 -0.74940 2.29282 -1.74776 0.24893 2.49154 -1.81694 0.42566 0.74557 -1.60192 -1.32633 2.60936 2.87460 0.52710 -0.79106 -2.89429 1.36447 1.25524 -0.84799 -2.87241 -2.88310 1.29686 -0.72757 0.76167 -1.51913 -1.32685 2.67553 2.89009 0.60928 -1.47074 2.57978 0.71006 -1.52261 2.77081 0.53814 2.96721 -1.19775 0.91032 -1.05778 1.06045 -3.11467 -2.22663 0.12233 1.59462 -2.33960 1.34444 -2.68723 -2.46790 -0.21639 1.69442 -0.81125 -1.68109 -2.84745 -0.72384 1.35448 0.64052 2.76412 -1.44074 0.97432 3.08739 -1.08092 -2.51402 -0.40095 1.71393 -2.72290 -0.60821 1.48133 0.77261 2.88730 -1.30635 0.93742 -1.19785 3.06639 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00006 -0.00001 -0.00002 0.00003 -0.00001 -0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00000 -0.00000 -0.00001 0.00000 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0.00008 0.00076 0.00001 0.00011 -0.00002 0.00008 -0.00003 0.00007 0.00010 0.00009 0.00009 -0.00000 -0.00001 -0.00001 -0.00006 0.00040 0.00021 0.00068 0.00016 -0.00043 -0.00002 -0.00062 -0.00002 0.00018 -0.00024 0.00002 -0.00004 -0.00004 -0.00041 -0.00046 -0.00046 0.00057 0.00051 0.00057 0.00096 0.00091 0.00097 -0.00026 -0.00032 -0.00032 -0.00067 -0.00073 -0.00073 0.00020 0.00017 0.00020 2.89898 2.07889 2.08198 2.79922 2.08861 2.07817 2.71744 2.90459 2.08703 2.07832 2.73407 2.08401 2.07869 2.78810 2.76978 2.07320 2.08461 2.07459 2.76051 2.76590 4.29507 1.91543 1.91489 6.47997 2.82203 2.82546 2.82276 2.08141 2.08479 2.09588 2.08790 2.08222 2.09760 2.08546 2.08143 2.09578 1.90317 1.99634 1.84846 1.88217 1.89939 1.93253 1.91580 1.94433 1.84875 1.86584 1.92480 1.96495 1.91778 1.93286 1.87426 1.85684 1.92325 1.95932 1.98431 1.90126 1.87194 1.88529 1.94280 1.87510 1.99119 1.94236 1.96188 1.91510 1.93361 1.91225 1.91586 1.87691 1.90923 2.09409 2.00672 1.98182 1.97314 2.00678 2.00376 1.90571 1.97115 2.02460 1.20360 2.05196 2.08793 2.08988 1.95415 1.94875 1.94009 1.89076 1.86251 1.86300 2.37692 1.94925 1.95673 1.93224 1.88092 1.84849 1.89179 1.94649 1.94904 1.94382 1.88790 1.86277 1.86970 -2.91330 -0.85012 1.29203 -0.80465 1.25853 -2.88251 1.32853 -2.89147 -0.74932 2.29288 -1.74779 0.24899 2.49151 -1.81688 0.42564 0.74543 -1.60258 -1.32648 2.60869 2.87443 0.52642 -0.79117 -2.89443 1.36432 1.25515 -0.84811 -2.87255 -2.88313 1.29680 -0.72765 0.76168 -1.51844 -1.32679 2.67627 2.89017 0.61005 -1.47072 2.57989 0.71004 -1.52253 2.77078 0.53821 2.96731 -1.19766 0.91041 -1.05778 1.06044 -3.11468 -2.22669 0.12274 1.59483 -2.33893 1.34460 -2.68766 -2.46793 -0.21701 1.69440 -0.81107 -1.68133 -2.84743 -0.72388 1.35445 0.64011 2.76366 -1.44120 0.97489 3.08790 -1.08034 -2.51305 -0.40004 1.71490 -2.72316 -0.60853 1.48101 0.77194 2.88657 -1.30708 0.93761 -1.19768 3.06659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.001351 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.004452e-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 R35 R36 1 1 1 1 2 2 2 3 3 3 3 4 4 4 13 14 14 14 18 18 18 19 21 23 24 24 24 25 25 25 29 29 29 33 33 33 2 5 6 13 7 12 19 4 8 10 21 9 11 13 14 15 16 17 19 21 23 20 22 28 25 29 33 26 27 28 30 31 32 34 35 36 1.5341 1.1001 1.1017 1.4813 1.1052 1.0997 1.438 1.5371 1.1044 1.0998 1.4468 1.1028 1.1 1.4754 1.4657 1.0971 1.1031 1.0978 1.4608 1.4636 2.2728 1.0136 1.0133 3.4299 1.4933 1.4952 1.4937 1.1014 1.1032 1.1091 1.1049 1.1019 1.11 1.1036 1.1014 1.109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 2 5 5 6 1 1 1 7 7 12 4 4 4 8 8 10 3 3 3 9 9 11 1 1 4 13 13 13 15 15 16 19 19 21 2 2 18 3 3 18 18 25 25 29 24 24 24 26 26 27 23 24 24 24 30 30 31 24 24 24 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 14 14 14 18 18 18 19 19 19 21 21 21 23 24 24 24 25 25 25 25 25 25 28 29 29 29 29 29 29 33 33 33 33 33 33 5 6 13 6 13 13 7 12 19 12 19 19 8 10 21 10 21 21 9 11 13 11 13 13 4 14 14 15 16 17 16 17 17 21 23 23 18 20 20 18 22 22 28 29 33 33 26 27 28 27 28 28 25 30 31 32 31 32 32 34 35 36 35 36 36 109.0426 114.3809 105.91 107.8401 108.828 110.7264 109.7671 111.4022 105.9274 106.9056 110.2807 112.583 109.8822 110.7422 107.386 106.3886 110.1976 112.2601 113.6919 108.9311 107.2568 108.0193 111.3155 107.4351 114.0892 111.291 112.409 109.7273 110.7887 109.5638 109.7703 107.5381 109.3903 119.9831 114.974 113.5602 113.0516 114.9726 114.7937 109.1975 112.9458 116.02 68.9518 117.5682 119.63 119.7339 111.9647 111.6553 111.158 108.3348 106.7121 106.7425 136.2063 111.6843 112.1124 110.7105 107.7703 105.9097 108.388 111.5243 111.6737 111.3698 108.1708 106.7279 107.1267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 6 13 13 13 2 2 5 5 6 6 1 1 7 7 12 12 8 8 8 10 10 10 21 21 21 4 4 8 8 10 10 3 3 9 9 11 11 1 1 1 4 4 4 21 21 23 23 19 19 23 23 19 21 18 29 29 29 33 33 33 25 25 25 33 33 33 25 25 25 29 29 29 24 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 2 2 2 2 2 2 2 2 2 13 13 13 13 13 13 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 21 21 21 21 21 21 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 21 21 21 21 23 23 28 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 28 28 7 12 19 7 12 19 7 12 19 4 14 4 14 4 14 18 20 18 20 18 20 9 11 13 9 11 13 9 11 13 18 22 18 22 18 22 1 14 1 14 1 14 15 16 17 15 16 17 2 20 2 20 3 22 3 22 28 28 25 26 27 28 26 27 28 30 31 32 30 31 32 34 35 36 34 35 36 23 23 -166.9249 -48.7125 74.0243 -46.1102 72.1022 -165.161 76.1132 -165.6743 -42.9375 131.3689 -100.1392 14.2627 142.7547 -104.1032 24.3887 42.718 -91.7835 -75.9933 149.5052 164.7022 30.2007 -45.3246 -165.8305 78.1783 71.9199 -48.586 -164.5772 -165.1894 74.3048 -41.6865 43.6405 -87.0399 -76.0231 153.2965 165.5897 34.9094 -84.267 147.8106 40.6833 -87.2391 158.7555 30.8331 170.0084 -68.6259 52.1573 -60.6063 60.7594 -178.4573 -127.5767 7.0091 91.3648 -134.0494 77.0306 -153.9671 -141.4005 -12.3982 97.0832 -46.481 -96.3193 -163.1467 -41.4731 77.6062 36.6989 158.3725 -82.5482 55.8244 176.8943 -61.932 -144.0426 -22.9728 98.201 -156.0106 -34.8478 84.8739 44.2671 165.43 -74.8483 53.71 -68.6315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0314500699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.83187 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0.000000 1.534079 0.000000 3.165081 3.806347 0.000000 2.480906 3.589870 1.537063 0.000000 1.100102 2.159834 2.883709 2.475097 0.000000 1.101738 2.227694 4.090444 3.109633 1.779519 0.000000 2.172971 1.105242 4.590652 4.181535 3.067371 2.494760 0.000000 3.026686 3.572341 1.104409 2.176445 2.426359 3.988148 4.534682 0.000000 2.632803 4.002512 2.222833 1.102809 2.340346 3.004063 4.661389 2.484628 0.000000 4.190369 4.903704 1.099797 2.183922 3.813537 5.043990 5.684432 1.764848 2.654893 0.000000 3.373627 4.430357 2.160932 1.099996 3.532103 3.858507 4.845140 3.067177 1.782325 2.436959 0.000000 2.189531 1.099722 4.507376 4.410488 2.447141 2.671474 1.771396 4.027740 4.647771 5.573149 5.347417 0.000000 1.481268 2.406948 2.425857 1.475378 2.110966 2.136143 2.784627 2.826366 2.139114 3.380325 2.087884 3.374366 0.000000 2.432915 3.267307 3.682098 2.444120 3.289822 2.477853 3.159199 4.241914 2.947313 4.480015 2.466264 4.258730 1.465694 0.000000 3.378456 4.067833 3.808643 2.701251 4.155936 3.560404 3.922323 4.594350 3.397177 4.443656 2.292701 5.125843 2.106517 1.097093 0.000000 2.768994 3.911317 4.181362 2.721118 3.470450 2.442869 3.858808 4.672204 2.821693 4.871021 2.697079 4.766249 2.124350 1.103127 1.799785 0.000000 2.616405 3.023508 4.460507 3.389834 3.661116 2.515744 2.557652 4.905982 3.891691 5.360161 3.519977 3.978328 2.105019 1.097827 1.770513 1.796177 0.000000 2.641784 2.418053 2.372308 2.612851 3.092975 3.610128 2.816742 2.761499 3.571259 3.342017 3.093686 3.374483 1.931119 2.925665 3.078029 3.890763 3.154452 0.000000 2.373189 1.438012 3.133274 3.438778 2.726765 3.359001 2.095529 2.986906 4.126403 4.183694 4.205931 2.119401 2.551131 3.649326 4.134459 4.502234 3.603562 1.460825 0.000000 2.887015 2.079912 3.104124 3.766736 2.859147 3.920805 2.935801 2.670995 4.354144 4.061385 4.628665 2.344938 3.204571 4.475415 4.957358 5.248707 4.543420 2.098405 1.013613 0.000000 3.486262 3.604933 1.446790 2.405151 3.550644 4.499142 4.205058 2.101491 3.382644 2.123268 2.760998 4.423289 2.603815 3.717339 3.656160 4.528389 4.266359 1.463582 2.532396 2.643577 0.000000 4.303026 4.459942 2.064720 2.859393 4.452021 5.242341 4.916456 2.935207 3.891386 2.334434 2.824653 5.347005 3.187012 4.015433 3.667890 4.841308 4.610105 2.114243 3.385352 3.575088 1.013298 0.000000 4.331680 3.876442 4.332035 4.282080 5.103513 4.988965 3.585962 4.961664 5.314654 5.080886 4.252837 4.870116 3.423629 3.466226 3.112354 4.560081 3.291795 2.272819 3.178574 3.978027 3.157060 3.065446 0.000000 5.979681 5.058343 4.940915 6.073999 6.030064 7.026361 5.499339 4.847794 6.921666 5.443886 6.564572 5.352514 5.765243 6.819787 6.849500 7.797311 6.856657 3.911524 3.694090 3.270686 3.823415 4.111199 4.546167 0.000000 6.574935 5.843310 5.055523 6.185987 6.705427 7.619839 6.190749 5.256877 7.143407 5.369763 6.435912 6.353967 6.024159 6.926909 6.718467 7.937664 7.054150 4.135662 4.422510 4.205199 3.788545 3.690133 4.299555 1.493347 0.000000 7.303239 6.459536 6.006172 7.022066 7.547219 8.302563 6.648656 6.264046 8.023204 6.351527 7.202202 6.980216 6.729987 7.484465 7.211925 8.540342 7.499348 4.816456 5.094416 4.997835 4.660425 4.473529 4.488370 2.161869 1.101431 0.000000 7.229098 6.632405 5.297154 6.575322 7.229890 8.303481 7.087023 5.479704 7.484187 5.401149 6.790909 7.115647 6.639359 7.613410 7.367928 8.572799 7.859677 4.842399 5.194674 4.849002 4.189893 4.005950 5.194530 2.159421 1.103220 1.787379 0.000000 5.937298 5.371951 4.314169 5.330193 6.143555 6.956372 5.682002 4.708594 6.342296 4.633009 5.469444 6.042103 5.200372 6.012702 5.714657 7.021390 6.206061 3.366059 3.974147 3.941229 2.962443 2.705719 3.429901 2.157731 1.109096 1.773644 1.775427 0.000000 5.617862 4.895857 4.342624 5.641269 5.399532 6.696909 5.603037 3.986175 6.323922 4.766679 6.279359 5.047066 5.564148 6.830395 6.989761 7.682869 7.016807 3.962554 3.601207 2.842573 3.603168 4.102140 5.264051 1.495163 2.555835 3.483889 2.737190 2.987232 0.000000 6.526902 5.926236 4.857935 6.282867 6.206771 7.615589 6.673625 4.504312 6.924987 5.056388 6.864540 6.063797 6.405894 7.697077 7.793537 8.517679 7.971152 4.857899 4.636507 3.852033 4.237774 4.601703 6.131597 2.162639 2.830402 3.751952 2.566890 3.403140 1.104865 0.000000 5.576059 4.728733 4.814620 6.008414 5.292175 6.601536 5.476440 4.246068 6.573223 5.350087 6.781430 4.638620 5.809348 7.113583 7.426838 7.915694 7.214634 4.364921 3.632962 2.747616 4.244777 4.905282 5.800472 2.165620 3.501249 4.304692 3.767688 3.960441 1.101864 1.782679 0.000000 4.797240 4.318474 3.242540 4.581507 4.529041 5.894327 5.112971 2.911528 5.253049 3.674541 5.227426 4.601991 4.642894 5.958384 6.118746 6.758263 6.266406 3.183203 3.024211 2.288143 2.627526 3.219907 4.788229 2.154404 2.861367 3.905196 3.050382 2.876017 1.110000 1.767822 1.793835 0.000000 5.850001 4.636799 5.609342 6.476910 6.078100 6.790665 4.856175 5.481050 7.315254 6.320151 7.021221 4.830927 5.829540 6.738869 6.872662 7.745882 6.537481 4.029230 3.482116 3.264637 4.459148 4.851676 4.342494 1.493742 2.582059 2.755408 3.489494 3.055432 2.584990 3.447379 2.704258 3.170799 0.000000 6.159748 4.857384 6.175501 7.054046 6.292285 7.062246 5.135971 5.861940 7.787761 6.913710 7.715769 4.799114 6.382741 7.364568 7.628046 8.314919 7.121100 4.723221 3.880060 3.496972 5.187855 5.708805 5.272589 2.158421 3.482449 3.682780 4.235006 4.061433 2.793079 3.601765 2.480303 3.537586 1.103580 0.000000 6.669308 5.427598 6.440294 7.246480 7.005743 7.564701 5.468277 6.430691 8.149732 7.120680 7.682553 5.684576 6.540862 7.292114 7.320761 8.344803 7.011145 4.705429 4.323616 4.261569 5.175192 5.407107 4.495896 2.158634 2.741409 2.455834 3.690230 3.279293 3.505176 4.220851 3.721892 4.120694 1.101440 1.785828 0.000000 4.915094 3.653716 5.074058 5.731843 5.271300 5.805129 3.778145 4.996265 6.568210 5.911339 6.287750 3.946707 4.920213 5.750464 5.944018 6.756355 5.479048 3.208200 2.584227 2.619550 3.940700 4.414926 3.521564 2.160686 3.075953 3.330320 4.074620 3.163762 3.002978 4.024939 3.082792 3.233832 1.109049 1.775510 1.778375 0.000000 C9H22BIN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.83187 AuxInfo=1/0/N:14,2,3,1,4,18,23,19,21,13;25,29,33,24/E:(2,3)(4,5)(8,9);(1,2,3)/CRV:;4.3/rA:36nCCCCHHHHHHHHNCHHHBNHNHIC3CHHHCHHHCHHH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;;s2s18;s19;s3s18;s21;s18;;s24;s25;s25;s25;s24;s29;s29;s29;s24;s33;s33;s33;/rC:2.2902,1.6684,1.2121;1.1174,1.1951,2.0805;.9297,2.0901,-1.6144;2.3465,1.6055,-1.2673;2.1279,2.7197,.9319;3.2753,1.5973,1.7003;1.3722,.2326,2.5603;.6682,2.9633,-.9908;3.0851,2.4201,-1.1826;.8789,2.4287,-2.6595;2.6897,.9152,-2.052;.9033,1.9088,2.8893;2.2507,.8357,-.0124;3.2307,-.2522,.052;3.0614,-.9525,-.7753;4.2591,.1437,.0013;3.1004,-.8094,.9889;.3759,.3762,-.0704;.0056,1.0264,1.1842;-.5887,1.841,1.0815;.0212,.996,-1.348;-.0797,.3658,-2.135;.1772,-1.8879,-.0731;-3.5132,.7619,.0913;-3.5951,-.1096,-1.1186;-4.1485,-1.0407,-.9189;-4.0817,.4093,-1.9618;-2.585,-.4073,-1.4666;-3.1437,2.1962,-.1127;-3.8251,2.6961,-.8244;-3.1631,2.7676,.8292;-2.1283,2.2812,-.553;-3.3521,.14,1.4399;-3.7217,.805,2.2392;-3.8911,-.8177,1.5132;-2.286,-.0673,1.6646; 0.5012648 0.3726862 0.2754454 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= 332 332 332 332 332 MxSgAt= 36 MxSgA2= 36. 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= 332 332 332 332 332 MxSgAt= 36 MxSgA2= 36. 1 0.7546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C H H H H H H H H N C H H H B N H N H I C C H H H C H H H C H H H 13 13 13 13 1 1 1 1 1 1 1 1 14 13 1 1 1 11 14 1 14 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.00007 0.00002 0.00008 0.00008 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00008 0.00027 0.00001 0.00002 0.00001 -0.00023 0.00256 -0.00002 0.00237 -0.00001 0.00000 0.23509 -0.03505 0.00589 0.00524 0.02554 -0.03493 0.00207 0.00966 0.02190 -0.03523 0.01778 0.00075 0.01590 0.08338 0.01697 0.08924 0.09195 0.00480 0.08667 0.04321 0.00054 0.07350 -0.00772 -0.00259 -0.00254 -0.02742 0.29892 0.02601 0.08235 0.02830 -0.32301 0.82875 -0.08563 0.76607 -0.02880 0.00022 264.28506 -39.40023 26.32683 23.43362 114.16089 -39.27234 9.24159 43.16901 97.90861 -39.60014 79.48641 3.33044 71.06622 0.02975 0.00605 0.03184 0.03281 0.00171 0.03093 0.01542 0.00019 0.02623 -0.00275 -0.00092 -0.00091 -0.00978 0.10666 0.00928 0.02938 0.01010 -0.11526 0.29572 -0.03056 0.27335 -0.01028 0.00008 94.30348 -14.05898 9.39407 8.36170 40.73544 -14.01335 3.29763 15.40377 34.93623 -14.13031 28.36273 1.18839 25.35819 0.02781 0.00566 0.02977 0.03067 0.00160 0.02891 0.01441 0.00018 0.02452 -0.00257 -0.00086 -0.00085 -0.00915 0.09971 0.00868 0.02747 0.00944 -0.10774 0.27644 -0.02856 0.25553 -0.00961 0.00007 88.15601 -13.14250 8.78169 7.81661 38.07997 -13.09984 3.08266 14.39963 32.65880 -13.20918 26.51381 1.11092 23.70514 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 0.000918 0.001221 0.001309 0.000896 0.000750 0.000610 0.001041 0.000891 0.000605 0.000675 0.000772 0.000726 0.001439 0.001074 0.001047 0.000570 0.000881 0.003223 0.004620 0.001681 0.002273 0.001923 0.006658 0.944364 -0.005592 -0.006186 -0.007139 -0.003290 -0.001284 -0.006208 -0.007507 0.004332 -0.006145 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0.7546 0.7546 0.7548 0.7547 0.7546 0.7548 0.7548 0.7547 0.7548 0.7548 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7548 0.7548 0.7548 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7548 0.7547 0.7548 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 open 1 1 1 -842.591000352300 -842.591001481150 -0.000001128850 -842.591001552792 -0.000000071641 -842.591001556815 -0.000000004024 -842.591001558192 -0.000000001377 -842.591001558257 -0.000000000065 -842.591001558294 -0.000000000036 -842.591001558288 0.000000000006 -842.591001558 8 0.7547 6.518349752845e+02 -4.295212922385e+03 1.599580613940e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145497646 LenY= 3145386316 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7547 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C H H H H H H H H N C H H H B N H N H I C C H H H C H H H C H H H 13 13 13 13 1 1 1 1 1 1 1 1 14 13 1 1 1 11 14 1 14 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.00000 -0.00004 0.00018 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00059 0.00000 0.00000 0.00000 -0.00000 0.00004 0.00118 -0.00001 0.00315 -0.00000 0.00000 0.22004 -0.03994 0.00481 0.00687 0.02434 -0.04019 0.01198 0.00149 0.02208 -0.04035 0.00795 0.00448 0.02594 0.00443 -0.04925 0.20331 -0.02361 0.01512 0.00232 0.01704 0.11049 0.01153 0.05451 0.05497 0.01707 0.19002 0.00252 0.00123 0.00642 -0.00143 0.05110 0.38102 -0.05497 1.01632 -0.02160 0.00113 247.37229 -44.89937 21.50684 30.69024 108.81345 -45.17969 53.55043 6.66095 98.68611 -45.36606 35.51779 20.04536 115.95458 0.00158 -0.01758 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-0.022 -0.02 0.042 14 C 13 -0.0403 -0.5585 0.8285 0.2742 0.7912 0.5466 0.9608 -0.2492 -0.1213 -5.0E-4 -5.0E-4 9.0E-4 -0.251 -0.248 0.499 -0.089 -0.089 0.178 -0.084 -0.083 0.166 15 H 1 0.0333 0.3505 0.936 0.0719 0.9332 -0.3521 0.9969 -0.079 -0.0059 -3.0E-4 -3.0E-4 6.0E-4 -0.173 -0.169 0.342 -0.062 -0.06 0.122 -0.058 -0.056 0.114 16 H 1 0.119 0.8306 0.544 -0.2342 -0.509 0.8283 0.9649 -0.226 0.1339 -5.0E-4 -5.0E-4 9.0E-4 -0.253 -0.243 0.496 -0.09 -0.087 0.177 -0.084 -0.081 0.165 17 H 1 0.0647 0.5296 0.8458 0.0252 0.8464 -0.532 0.9976 -0.0557 -0.0414 -0.0025 -0.0022 0.0046 -0.421 -0.371 0.793 -0.15 -0.133 0.283 -0.14 -0.124 0.264 18 B 11 -0.1249 0.9721 0.1983 -0.176 -0.2184 0.9598 0.9764 0.085 0.1984 -0.003 -0.0025 0.0055 -0.116 -0.095 0.211 -0.041 -0.034 0.075 -0.039 -0.032 0.07 19 N 14 -0.4819 0.5427 0.6879 -0.0384 0.7713 -0.6354 0.8754 0.3326 0.3509 -0.0043 -0.0026 0.0069 -2.277 -1.393 3.67 -0.812 -0.497 1.309 -0.759 -0.465 1.224 20 H 1 0.1333 0.8127 0.5672 0.0698 -0.5786 0.8126 0.9886 -0.0687 -0.1339 -0.0037 -0.0024 0.0061 -0.142 -0.092 0.233 -0.051 -0.033 0.083 -0.047 -0.031 0.078 21 N 14 0.4102 -0.5326 0.7403 0.3535 0.8411 0.4093 0.8407 -0.0938 -0.5333 -0.0024 -0.0016 0.0041 -1.304 -0.878 2.183 -0.465 -0.313 0.779 -0.435 -0.293 0.728 22 H 1 0.5369 0.7831 -0.3139 0.1919 0.2489 0.9493 0.8215 -0.5699 -0.0167 -0.0016 -0.0014 0.0031 -0.175 -0.155 0.33 -0.062 -0.055 0.118 -0.058 -0.052 0.11 23 I 127 0.0099 -0.3887 0.9213 0.1784 0.9072 0.3809 0.9839 -0.1606 -0.0783 -0.5343 -0.533 1.0672 -71.694 -71.52 143.214 -25.582 -25.52 51.102 -23.915 -23.857 47.771 24 C 13 0.0834 0.8059 -0.5862 0.9754 0.0546 0.2137 -0.2042 0.5896 0.7815 -0.0113 -0.0067 0.018 -1.52 -0.896 2.416 -0.542 -0.32 0.862 -0.507 -0.299 0.806 25 C 13 -0.2436 -0.457 0.8555 0.9485 -0.2966 0.1116 0.2027 0.8386 0.5057 -0.0096 -0.0074 0.017 -5.125 -3.938 9.062 -1.829 -1.405 3.234 -1.709 -1.313 3.023 26 H 1 -0.1803 0.9665 -0.1826 0.9688 0.1423 -0.203 0.1702 0.2135 0.962 -0.0095 -0.0077 0.0171 -5.058 -4.084 9.142 -1.805 -1.457 3.262 -1.687 -1.362 3.049 27 H 1 0.0211 0.8054 -0.5924 0.9278 0.205 0.3118 -0.3725 0.5562 0.7429 -0.0093 -0.0057 0.015 -4.987 -3.015 8.002 -1.779 -1.076 2.855 -1.663 -1.006 2.669 28 H 1 -0.1148 0.194 0.9743 0.8725 -0.4491 0.1922 0.4749 0.8721 -0.1177 -0.012 -0.0062 0.0181 -1.605 -0.83 2.435 -0.573 -0.296 0.869 -0.535 -0.277 0.812 29 C 13 0.5361 0.3704 0.7586 0.8436 -0.2015 -0.4978 -0.0315 0.9067 -0.4205 -0.0095 -0.0082 0.0178 -5.091 -4.398 9.49 -1.817 -1.569 3.386 -1.698 -1.467 3.165 30 H 1 0.0039 -0.3031 0.9529 0.9727 -0.2199 -0.0739 0.2319 0.9272 0.294 -0.0094 -0.0069 0.0163 -5.022 -3.677 8.699 -1.792 -1.312 3.104 -1.675 -1.227 2.902 31 H 1 0.5052 -0.0644 0.8606 -0.6308 0.653 0.4192 0.589 0.7546 -0.2892 -0.0093 -0.0058 0.0152 -4.981 -3.118 8.099 -1.777 -1.113 2.89 -1.661 -1.04 2.701 32 H 1 0.2386 0.8977 0.3704 0.8382 0.0022 -0.5453 0.4904 -0.4406 0.752 -0.0135 -0.0049 0.0184 -1.806 -0.66 2.466 -0.644 -0.235 0.88 -0.602 -0.22 0.822 33 C 13 -0.1396 0.9902 0.009 0.9902 0.1396 0.0026 -0.0013 -0.0092 1.0 -0.0095 -0.0079 0.0175 -5.092 -4.228 9.32 -1.817 -1.509 3.326 -1.699 -1.41 3.109 34 H 1 0.3662 0.6054 0.7067 0.9269 -0.3044 -0.2196 0.0822 0.7354 -0.6726 -0.0095 -0.0074 0.0169 -5.055 -3.949 9.004 -1.804 -1.409 3.213 -1.686 -1.317 3.003 35 H 1 PT39961.700S 2024-07-20T01:08:22.000 -14.51002 -14.41614 -14.40947 -10.35053 -10.34856 -10.34473 -10.33954 -10.33374 -10.27407 -10.27179 -10.26526 -10.26185 -6.90510 -6.89684 -4.92295 -4.91491 -4.91439 -1.95742 -1.95497 -1.95450 -1.94760 -1.94758 -1.07808 -0.98177 -0.97663 -0.87187 -0.84394 -0.83882 -0.77359 -0.75821 -0.75402 -0.73964 -0.72241 -0.69146 -0.62992 -0.61772 -0.59802 -0.59067 -0.58435 -0.55772 -0.54805 -0.53010 -0.51537 -0.51078 -0.50408 -0.50211 -0.50028 -0.48631 -0.47615 -0.46226 -0.44926 -0.44694 -0.44184 -0.43502 -0.42588 -0.40518 -0.40346 -0.40191 -0.37350 -0.32877 -0.30497 -0.30159 -0.29171 -0.22216 0.10896 0.11173 0.13342 0.13962 0.14365 0.15348 0.17163 0.17845 0.18072 0.18327 0.19082 0.19646 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1.64260 1.65967 1.66628 1.68292 1.70261 1.71368 1.71833 1.76199 1.77761 1.80235 1.81046 1.82676 1.83371 1.83908 1.84308 1.85913 1.86598 1.87540 1.87815 1.88775 1.89374 1.89919 1.90392 1.91362 1.91719 1.91912 1.92366 1.92796 1.93646 1.94394 1.95506 1.96465 1.97242 1.98660 1.98949 2.00622 2.01605 2.01641 2.02201 2.02717 2.04368 2.05389 2.06877 2.08059 2.09236 2.11393 2.12570 2.16353 2.17047 2.20267 2.20669 2.21484 2.24563 2.27505 2.28432 2.29955 2.30338 2.30885 2.31287 2.36237 2.42368 2.43568 2.45969 2.47260 2.48501 2.49077 2.49111 2.49646 2.50970 2.52397 2.55412 2.55726 2.57268 2.62780 2.64805 2.66538 2.68523 2.69799 2.74111 2.75288 2.75585 2.76151 2.77905 2.78672 2.80794 2.83201 2.84362 2.86332 2.88217 2.91036 2.94884 2.98239 2.99058 3.00178 3.01128 3.02426 3.03303 3.04229 3.05186 3.05897 3.06151 3.08918 3.10360 3.12394 3.13639 3.16141 3.16491 3.18289 3.21189 3.23010 3.25347 3.43276 3.47458 18.93388 19.03251 19.19694 56.75416 -14.51001 -14.41610 -14.40945 -10.35053 -10.34856 -10.34473 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0.65095 0.65883 0.66953 0.68118 0.69414 0.69700 0.70090 0.70800 0.71784 0.72104 0.72375 0.72822 0.73487 0.73928 0.74457 0.74810 0.75395 0.76174 0.76477 0.76889 0.76944 0.77393 0.77674 0.78444 0.79254 0.79608 0.80863 0.82144 0.82285 0.83592 0.83932 0.84518 0.84915 0.86887 0.88145 0.88340 0.90436 0.92085 0.92743 0.92964 0.94535 0.94947 0.98118 0.99861 1.00607 1.04495 1.06315 1.08399 1.11115 1.12763 1.14590 1.15890 1.16799 1.19852 1.20656 1.23850 1.24983 1.26827 1.27734 1.28957 1.32421 1.36091 1.37448 1.38503 1.38883 1.40576 1.47122 1.49508 1.50728 1.53208 1.56477 1.56677 1.59518 1.59626 1.60119 1.61002 1.62116 1.63208 1.64339 1.66272 1.67253 1.68725 1.71236 1.71835 1.72874 1.76360 1.77830 1.80290 1.81175 1.83281 1.83843 1.84185 1.84895 1.86204 1.86761 1.87603 1.88036 1.88987 1.89678 1.89985 1.90584 1.91742 1.91899 1.92738 1.93048 1.93672 1.93725 1.94712 1.95629 1.96549 1.97335 1.98720 1.98957 2.00693 2.01631 2.01763 2.02427 2.02798 2.04427 2.05455 2.07082 2.08175 2.09705 2.11403 2.12604 2.16373 2.17119 2.20283 2.21021 2.24114 2.24581 2.28253 2.28797 2.30215 2.30735 2.31828 2.32514 2.36283 2.42381 2.43575 2.45993 2.47372 2.48623 2.49265 2.49585 2.49766 2.51043 2.52411 2.55534 2.55751 2.57291 2.63949 2.66079 2.66589 2.69253 2.70281 2.74193 2.75529 2.75857 2.76255 2.77920 2.78685 2.80828 2.83759 2.84373 2.86345 2.88221 2.91042 2.94896 2.98246 2.99080 3.00777 3.01235 3.02823 3.03326 3.04387 3.05208 3.06337 3.06558 3.08932 3.10369 3.12400 3.13645 3.16498 3.16537 3.18604 3.21236 3.23013 3.25350 3.43276 3.47456 18.93388 19.03252 19.19694 56.75416 2-A. 2.21787515e+00 1.71755912e+00 -1.99175046e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6373 4.3656 -0.5063 7.1480 -105.3453 -109.4290 -104.9268 5.9701 0.4880 0.8844 1.2217 -2.8620 1.6402 5.9701 0.4880 0.8844 81.6819 -70.4041 -11.7809 14.0636 -28.6537 -1.9055 17.4760 -17.8355 2.8225 -1.3580 -3284.3434 -1558.6067 -847.9052 42.7040 15.6640 22.7915 12.7687 1.7895 6.2302 -791.1948 -675.0866 -396.6532 -2.4628 -5.1785 3.0283 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -842.5910016 0.754743 0. 0.750018 3.968E-9 1.051E-5 0.4085086,-4.5659742,4.1574656,-1.9741189,0.4520209,0.6588628 C01 [X(C9H22B1I1N3)] -0.5584257 0.297444 2.7401347 -0.000010827 0.000005741 -0.000003551 0.000005278 0.000001435 0.000002893 0.000010866 0.000007542 -0.000012301 -0.000000090 -0.000000555 -0.000010435 -0.000003626 -0.000000525 0.000000470 0.000001403 -0.000004131 0.000001216 -0.000000305 -0.000005057 -0.000000847 0.000002097 0.000000474 0.000005190 -0.000003984 -0.000005640 0.000000318 -0.000001687 -0.000001954 0.000000188 0.000001907 0.000001032 0.000002574 -0.000002764 -0.000002043 0.000000355 0.000009083 0.000003784 -0.000010424 0.000000561 -0.000009977 0.000008151 0.000000218 0.000000499 0.000003941 0.000002096 0.000000732 0.000002838 0.000000937 -0.000001408 0.000000913 0.000049702 -0.000020144 0.000007758 -0.000025883 0.000024828 0.000025184 0.000001657 -0.000000006 -0.000005405 -0.000028075 -0.000025482 0.000002121 0.000009606 0.000020852 -0.000000973 -0.000017972 -0.000006106 -0.000001174 0.000019066 -0.000005657 0.000019105 -0.000002957 0.000009574 0.000007676 0.000004635 0.000001287 -0.000002504 0.000000647 0.000000722 -0.000003768 -0.000002894 0.000012363 -0.000007769 -0.000015053 -0.000017525 0.000011834 0.000001289 0.000004997 -0.000003919 0.000001674 -0.000000777 -0.000007682 -0.000003907 0.000009153 -0.000010953 -0.000002391 0.000021391 -0.000024863 0.000005476 -0.000001564 0.000003427 -0.000005020 -0.000006424 0.000000834 -0.000000764 -0.000011431 -0.000000420 287.83187 AuxInfo=1/0/N:14,2,3,1,4,18,23,19,21,13;25,29,33,24/E:(2,3)(4,5)(8,9);(1,2,3)/CRV:;4.3/rA:36nCCCCHHHHHHHHNCHHHBNHNHIC3CHHHCHHHCHHH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;;s2s18;s19;s3s18;s21;s18;;s24;s25;s25;s25;s24;s29;s29;s29;s24;s33;s33;s33;/rC:.9789,-.1178,.7844;1.8695,-.7867,-.2705;-1.9274,-.5489,-.3925;-1.3575,.6293,.4136;.3856,-.8905,1.2954;1.5302,.4476,1.5527;2.6322,-.0696,-.6249;-1.6139,-1.5037,.0654;-1.4727,.5167,1.5046;-3.0269,-.5403,-.3704;-1.8739,1.5521,.1104;2.4104,-1.6477,.1485;.0615,.7723,.0359;.5148,2.1653,.0837;-.0732,2.7703,-.6176;.4158,2.5745,1.1033;1.565,2.2212,-.2311;.0199,-.1181,-1.6771;.9937,-1.1565,-1.3493;.6117,-2.0934,-1.2885;-1.4055,-.4449,-1.7378;-1.9716,.1446,-2.3367;.6846,1.349,-3.2807;-.2003,-2.9854,-4.3286;-1.095,-2.0996,-5.1317;-.662,-1.8597,-6.1156;-2.0856,-2.5584,-5.2911;-1.2697,-1.1334,-4.6159;-.801,-3.6997,-3.1605;-1.6736,-4.3082,-3.4588;-.0778,-4.3683,-2.6666;-1.178,-2.9751,-2.4089;1.2804,-2.8032,-4.4041;1.8165,-3.7294,-4.1347;1.6022,-2.5012,-5.4132;1.6272,-2.0178,-3.702; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 102 C1[X(C9H22BIN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.83187 AuxInfo=1/0/N:14,2,3,1,4,18,23,19,21,13;25,29,33,24/E:(2,3)(4,5)(8,9);(1,2,3)/CRV:;4.3/rA:36nCCCCHHHHHHHHNCHHHBNHNHIC3CHHHCHHHCHHH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;;s2s18;s19;s3s18;s21;s18;;s24;s25;s25;s25;s24;s29;s29;s29;s24;s33;s33;s33;/rC:.9789,-.1178,.7844;1.8696,-.7867,-.2705;-1.9274,-.5489,-.3925;-1.3575,.6293,.4136;.3856,-.8905,1.2954;1.5302,.4476,1.5527;2.6322,-.0696,-.6249;-1.6139,-1.5037,.0654;-1.4727,.5167,1.5046;-3.0269,-.5403,-.3704;-1.8739,1.5521,.1104;2.4104,-1.6477,.1485;.0615,.7723,.0359;.5148,2.1653,.0837;-.0732,2.7703,-.6176;.4158,2.5745,1.1033;1.565,2.2212,-.2311;.0199,-.1181,-1.6771;.9937,-1.1565,-1.3493;.6117,-2.0934,-1.2885;-1.4055,-.4449,-1.7378;-1.9716,.1446,-2.3367;.6846,1.349,-3.2807;-.2003,-2.9854,-4.3286;-1.095,-2.0996,-5.1317;-.662,-1.8597,-6.1156;-2.0856,-2.5584,-5.2911;-1.2697,-1.1334,-4.6159;-.801,-3.6997,-3.1605;-1.6736,-4.3082,-3.4588;-.0778,-4.3683,-2.6666;-1.178,-2.9751,-2.4089;1.2804,-2.8032,-4.4041;1.8165,-3.7294,-4.1347;1.6022,-2.5012,-5.4132;1.6272,-2.0178,-3.702; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 1 1 1 1 1 1 1 1 14 12 1 1 1 11 14 1 14 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 1.0078250 14.0030740 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 2 0 1 1 1 3 2 1 2 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 1.0000000 4.5500000 1.0000000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "89_tBuI_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 R35 R36 1 1 1 1 2 2 2 3 3 3 3 4 4 4 13 14 14 14 18 18 18 19 21 23 24 24 24 25 25 25 29 29 29 33 33 33 2 5 6 13 7 12 19 4 8 10 21 9 11 13 14 15 16 17 19 21 23 20 22 28 25 29 33 26 27 28 30 31 32 34 35 36 1.5341 1.1001 1.1017 1.4813 1.1052 1.0997 1.438 1.5371 1.1044 1.0998 1.4468 1.1028 1.1 1.4754 1.4657 1.0971 1.1031 1.0978 1.4608 1.4636 2.2728 1.0136 1.0133 3.4299 1.4933 1.4952 1.4937 1.1014 1.1032 1.1091 1.1049 1.1019 1.11 1.1036 1.1014 1.109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 2 5 5 6 1 1 1 7 7 12 4 4 4 8 8 10 3 3 3 9 9 11 1 1 4 13 13 13 15 15 16 19 19 21 2 2 18 3 3 18 18 25 25 29 24 24 24 26 26 27 23 24 24 24 30 30 31 24 24 24 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 14 14 14 18 18 18 19 19 19 21 21 21 23 24 24 24 25 25 25 25 25 25 28 29 29 29 29 29 29 33 33 33 33 33 33 5 6 13 6 13 13 7 12 19 12 19 19 8 10 21 10 21 21 9 11 13 11 13 13 4 14 14 15 16 17 16 17 17 21 23 23 18 20 20 18 22 22 28 29 33 33 26 27 28 27 28 28 25 30 31 32 31 32 32 34 35 36 35 36 36 109.0426 114.3809 105.91 107.8401 108.828 110.7264 109.7671 111.4022 105.9274 106.9056 110.2807 112.583 109.8822 110.7422 107.386 106.3886 110.1976 112.2601 113.6919 108.9311 107.2568 108.0193 111.3155 107.4351 114.0892 111.291 112.409 109.7273 110.7887 109.5638 109.7703 107.5381 109.3903 119.9831 114.974 113.5602 113.0516 114.9726 114.7937 109.1975 112.9458 116.02 68.9518 117.5682 119.63 119.7339 111.9647 111.6553 111.158 108.3348 106.7121 106.7425 136.2063 111.6843 112.1124 110.7105 107.7703 105.9097 108.388 111.5243 111.6737 111.3698 108.1708 106.7279 107.1267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 6 13 13 13 2 2 5 5 6 6 1 1 7 7 12 12 8 8 8 10 10 10 21 21 21 4 4 8 8 10 10 3 3 9 9 11 11 1 1 1 4 4 4 21 21 23 23 19 19 23 23 19 21 18 29 29 29 33 33 33 25 25 25 33 33 33 25 25 25 29 29 29 24 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 2 2 2 2 2 2 2 2 2 13 13 13 13 13 13 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 21 21 21 21 21 21 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 21 21 21 21 23 23 28 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 28 28 28 7 12 19 7 12 19 7 12 19 4 14 4 14 4 14 18 20 18 20 18 20 9 11 13 9 11 13 9 11 13 18 22 18 22 18 22 1 14 1 14 1 14 15 16 17 15 16 17 2 20 2 20 3 22 3 22 28 28 25 26 27 28 26 27 28 30 31 32 30 31 32 34 35 36 34 35 36 23 23 23 -166.9249 -48.7125 74.0243 -46.1102 72.1022 -165.161 76.1132 -165.6743 -42.9375 131.3689 -100.1392 14.2627 142.7547 -104.1032 24.3887 42.718 -91.7835 -75.9933 149.5052 164.7022 30.2007 -45.3246 -165.8305 78.1783 71.9199 -48.586 -164.5772 -165.1894 74.3048 -41.6865 43.6405 -87.0399 -76.0231 153.2965 165.5897 34.9094 -84.267 147.8106 40.6833 -87.2391 158.7555 30.8331 170.0084 -68.6259 52.1573 -60.6063 60.7594 -178.4573 -127.5767 7.0091 91.3648 -134.0494 77.0306 -153.9671 -141.4005 -12.3982 97.0832 -46.481 -96.3193 -163.1467 -41.4731 77.6062 36.6989 158.3725 -82.5482 55.8244 176.8943 -61.932 -144.0426 -22.9728 98.201 -156.0106 -34.8478 84.8739 44.2671 165.43 -74.8483 53.71 -68.6315 175.6912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00082 0.00136 0.00150 0.00166 0.00393 0.00475 0.00576 0.00655 0.00797 0.00877 0.00945 0.01411 0.02090 0.02313 0.03333 0.03551 0.03913 0.04066 0.04342 0.04487 0.04575 0.04838 0.05141 0.05419 0.05504 0.05529 0.05591 0.05812 0.05937 0.06057 0.06142 0.06770 0.06865 0.07590 0.07688 0.07786 0.07971 0.08065 0.08209 0.08727 0.08936 0.09316 0.09545 0.10659 0.10856 0.11637 0.12094 0.12849 0.13072 0.13181 0.13611 0.13822 0.13933 0.14259 0.15680 0.16454 0.16667 0.18199 0.18312 0.18764 0.19437 0.19768 0.21045 0.22187 0.24624 0.26380 0.28626 0.29345 0.30671 0.31445 0.31466 0.31735 0.32148 0.32781 0.32941 0.33070 0.33232 0.33364 0.33491 0.33707 0.33801 0.33970 0.34013 0.34196 0.34283 0.34320 0.34362 0.34390 0.34601 0.34617 0.35068 0.35266 0.35475 0.35660 0.36306 0.37258 0.44393 0.45290 0.47328 0.47414 0.57467 Angle between quadratic step and forces= 77.04 degrees. 1 2 0.00089104 0.00000078 0.00000023 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.89899 2.07889 2.08198 2.79919 2.08860 2.07817 2.71745 2.90463 2.08703 2.07831 2.73404 2.08401 2.07869 2.78806 2.76976 2.07321 2.08461 2.07459 2.76056 2.76577 4.29501 1.91545 1.91486 6.48157 2.82202 2.82545 2.82276 2.08140 2.08478 2.09589 2.08789 2.08222 2.09760 2.08546 2.08142 2.09580 1.90315 1.99632 1.84848 1.88217 1.89941 1.93254 1.91580 1.94434 1.84878 1.86585 1.92476 1.96494 1.91781 1.93282 1.87424 1.85683 1.92331 1.95931 1.98430 1.90121 1.87198 1.88529 1.94282 1.87510 1.99123 1.94239 1.96191 1.91510 1.93363 1.91225 1.91585 1.87689 1.90922 2.09410 2.00667 1.98200 1.97312 2.00665 2.00353 1.90586 1.97128 2.02493 1.20344 2.05195 2.08794 2.08975 1.95415 1.94875 1.94007 1.89080 1.86248 1.86301 2.37725 1.94926 1.95673 1.93226 1.88095 1.84847 1.89173 1.94647 1.94907 1.94377 1.88794 1.86275 1.86971 -2.91339 -0.85019 1.29197 -0.80478 1.25842 -2.88260 1.32843 -2.89156 -0.74940 2.29282 -1.74776 0.24893 2.49154 -1.81694 0.42566 0.74557 -1.60192 -1.32633 2.60936 2.87460 0.52710 -0.79106 -2.89429 1.36447 1.25524 -0.84799 -2.87241 -2.88310 1.29686 -0.72757 0.76167 -1.51913 -1.32685 2.67553 2.89009 0.60928 -1.47074 2.57978 0.71006 -1.52261 2.77081 0.53814 2.96721 -1.19775 0.91032 -1.05778 1.06045 -3.11467 -2.22663 0.12233 1.59462 -2.33960 1.34444 -2.68723 -2.46790 -0.21639 1.69442 -0.81125 -1.68109 -2.84745 -0.72384 1.35448 0.64052 2.76412 -1.44074 0.97432 3.08739 -1.08092 -2.51402 -0.40095 1.71393 -2.72290 -0.60821 1.48133 0.77261 2.88730 -1.30635 0.93742 -1.19785 3.06639 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00006 -0.00001 -0.00002 0.00003 -0.00001 -0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 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 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00009 0.00002 -0.00001 -0.00005 -0.00006 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00011 0.00005 -0.00001 -0.00001 -0.00000 -0.00013 0.00027 0.00039 -0.00004 0.00004 -0.00273 0.00004 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00005 -0.00005 0.00004 -0.00004 -0.00002 0.00006 -0.00003 -0.00015 -0.00001 0.00012 0.00001 -0.00006 0.00005 -0.00004 0.00000 -0.00002 0.00007 0.00004 0.00009 -0.00013 0.00003 -0.00004 0.00000 -0.00016 -0.00013 -0.00007 -0.00000 -0.00006 -0.00001 0.00002 0.00002 0.00003 -0.00006 0.00021 -0.00055 0.00012 0.00040 0.00038 -0.00030 -0.00021 -0.00052 0.00094 0.00003 -0.00004 0.00021 -0.00009 -0.00002 0.00018 -0.00004 -0.00007 0.00002 -0.00031 -0.00005 -0.00003 -0.00011 0.00002 0.00005 0.00014 0.00003 -0.00005 0.00006 -0.00001 -0.00009 0.00005 0.00036 0.00037 0.00027 0.00045 0.00046 0.00036 0.00043 0.00043 0.00033 0.00032 -0.00004 0.00035 -0.00001 0.00034 -0.00002 -0.00064 -0.00178 -0.00069 -0.00182 -0.00077 -0.00190 -0.00008 -0.00022 -0.00020 -0.00009 -0.00022 -0.00020 0.00000 -0.00014 -0.00012 -0.00019 0.00096 -0.00008 0.00107 -0.00012 0.00103 0.00002 0.00041 -0.00004 0.00035 -0.00002 0.00037 0.00044 0.00043 0.00042 0.00004 0.00003 0.00003 -0.00003 0.00111 0.00077 0.00191 0.00068 -0.00033 0.00016 -0.00085 0.00017 0.00075 0.00077 0.00050 0.00038 0.00052 -0.00015 -0.00027 -0.00013 0.00009 0.00006 0.00013 0.00069 0.00065 0.00073 0.00027 0.00025 0.00033 -0.00035 -0.00038 -0.00030 -0.00087 -0.00083 -0.00076 -0.00004 -0.00001 -0.00001 0.00009 0.00002 -0.00001 -0.00005 -0.00006 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00011 0.00005 -0.00001 -0.00001 -0.00000 -0.00013 0.00027 0.00039 -0.00004 0.00004 -0.00273 0.00004 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00005 -0.00005 0.00004 -0.00004 -0.00002 0.00006 -0.00003 -0.00015 -0.00001 0.00012 0.00001 -0.00006 0.00005 -0.00004 0.00000 -0.00002 0.00007 0.00004 0.00009 -0.00013 0.00003 -0.00004 0.00000 -0.00016 -0.00013 -0.00007 -0.00000 -0.00006 -0.00001 0.00002 0.00002 0.00003 -0.00006 0.00021 -0.00055 0.00012 0.00040 0.00038 -0.00030 -0.00021 -0.00052 0.00094 0.00003 -0.00004 0.00021 -0.00009 -0.00002 0.00018 -0.00004 -0.00007 0.00002 -0.00031 -0.00005 -0.00003 -0.00011 0.00002 0.00005 0.00014 0.00003 -0.00005 0.00006 -0.00001 -0.00009 0.00005 0.00036 0.00037 0.00027 0.00045 0.00046 0.00036 0.00043 0.00043 0.00033 0.00031 -0.00004 0.00035 -0.00001 0.00034 -0.00002 -0.00064 -0.00178 -0.00069 -0.00182 -0.00077 -0.00190 -0.00008 -0.00022 -0.00020 -0.00009 -0.00022 -0.00020 0.00000 -0.00014 -0.00012 -0.00019 0.00096 -0.00008 0.00107 -0.00012 0.00103 0.00002 0.00041 -0.00004 0.00035 -0.00002 0.00037 0.00044 0.00043 0.00042 0.00004 0.00003 0.00003 -0.00003 0.00111 0.00077 0.00191 0.00068 -0.00033 0.00016 -0.00085 0.00017 0.00075 0.00077 0.00050 0.00038 0.00052 -0.00015 -0.00027 -0.00013 0.00009 0.00006 0.00013 0.00069 0.00065 0.00073 0.00027 0.00025 0.00033 -0.00035 -0.00038 -0.00030 -0.00087 -0.00083 -0.00076 2.89895 2.07888 2.08197 2.79928 2.08862 2.07816 2.71740 2.90457 2.08704 2.07832 2.73402 2.08400 2.07869 2.78817 2.76981 2.07319 2.08460 2.07459 2.76043 2.76604 4.29539 1.91541 1.91490 6.47884 2.82206 2.82546 2.82275 2.08142 2.08479 2.09590 2.08789 2.08222 2.09758 2.08549 2.08140 2.09578 1.90316 1.99637 1.84843 1.88220 1.89937 1.93252 1.91585 1.94431 1.84863 1.86584 1.92488 1.96496 1.91774 1.93286 1.87420 1.85684 1.92329 1.95938 1.98434 1.90130 1.87185 1.88533 1.94278 1.87510 1.99107 1.94226 1.96184 1.91510 1.93357 1.91224 1.91588 1.87691 1.90925 2.09404 2.00688 1.98145 1.97324 2.00705 2.00391 1.90555 1.97106 2.02441 1.20438 2.05199 2.08789 2.08996 1.95407 1.94873 1.94025 1.89076 1.86241 1.86303 2.37693 1.94921 1.95670 1.93215 1.88096 1.84852 1.89187 1.94649 1.94903 1.94383 1.88793 1.86266 1.86977 -2.91303 -0.84982 1.29224 -0.80433 1.25888 -2.88224 1.32885 -2.89113 -0.74907 2.29313 -1.74780 0.24928 2.49153 -1.81661 0.42565 0.74493 -1.60370 -1.32702 2.60753 2.87383 0.52520 -0.79114 -2.89450 1.36427 1.25515 -0.84821 -2.87262 -2.88310 1.29673 -0.72768 0.76148 -1.51818 -1.32694 2.67660 2.88997 0.61031 -1.47072 2.58019 0.71001 -1.52226 2.77078 0.53851 2.96764 -1.19732 0.91074 -1.05774 1.06048 -3.11464 -2.22666 0.12344 1.59539 -2.33769 1.34512 -2.68756 -2.46774 -0.21724 1.69459 -0.81050 -1.68032 -2.84695 -0.72346 1.35500 0.64037 2.76385 -1.44087 0.97441 3.08744 -1.08078 -2.51333 -0.40030 1.71466 -2.72263 -0.60796 1.48166 0.77225 2.88692 -1.30665 0.93655 -1.19867 3.06563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.003450 0.000891 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.895296e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 333 A 318 A 318 546 333 64 63 1201.2413573838 36 36 36 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 -0.0350257818 0.000000 1.534079 0.000000 3.165081 3.806347 0.000000 2.480906 3.589870 1.537063 0.000000 1.100102 2.159834 2.883709 2.475097 0.000000 1.101738 2.227694 4.090444 3.109633 1.779519 0.000000 2.172971 1.105242 4.590652 4.181535 3.067371 2.494760 0.000000 3.026686 3.572341 1.104409 2.176445 2.426359 3.988148 4.534682 0.000000 2.632803 4.002512 2.222833 1.102809 2.340346 3.004063 4.661389 2.484628 0.000000 4.190369 4.903704 1.099797 2.183922 3.813537 5.043990 5.684432 1.764848 2.654893 0.000000 3.373627 4.430357 2.160932 1.099996 3.532103 3.858507 4.845140 3.067177 1.782325 2.436959 0.000000 2.189531 1.099722 4.507376 4.410488 2.447141 2.671474 1.771396 4.027740 4.647771 5.573149 5.347417 0.000000 1.481268 2.406948 2.425857 1.475378 2.110966 2.136143 2.784627 2.826366 2.139114 3.380325 2.087884 3.374366 0.000000 2.432915 3.267307 3.682098 2.444120 3.289822 2.477853 3.159199 4.241914 2.947313 4.480015 2.466264 4.258730 1.465694 0.000000 3.378456 4.067833 3.808643 2.701251 4.155936 3.560404 3.922323 4.594350 3.397177 4.443656 2.292701 5.125843 2.106517 1.097093 0.000000 2.768994 3.911317 4.181362 2.721118 3.470450 2.442869 3.858808 4.672204 2.821693 4.871021 2.697079 4.766249 2.124350 1.103127 1.799785 0.000000 2.616405 3.023508 4.460507 3.389834 3.661116 2.515744 2.557652 4.905982 3.891691 5.360161 3.519977 3.978328 2.105019 1.097827 1.770513 1.796177 0.000000 2.641784 2.418053 2.372308 2.612851 3.092975 3.610128 2.816742 2.761499 3.571259 3.342017 3.093686 3.374483 1.931119 2.925665 3.078029 3.890763 3.154452 0.000000 2.373189 1.438012 3.133274 3.438778 2.726765 3.359001 2.095529 2.986906 4.126403 4.183694 4.205931 2.119401 2.551131 3.649326 4.134459 4.502234 3.603562 1.460825 0.000000 2.887015 2.079912 3.104124 3.766736 2.859147 3.920805 2.935801 2.670995 4.354144 4.061385 4.628665 2.344938 3.204571 4.475415 4.957358 5.248707 4.543420 2.098405 1.013613 0.000000 3.486262 3.604933 1.446790 2.405151 3.550644 4.499142 4.205058 2.101491 3.382644 2.123268 2.760998 4.423289 2.603815 3.717339 3.656160 4.528389 4.266359 1.463582 2.532396 2.643577 0.000000 4.303026 4.459942 2.064720 2.859393 4.452021 5.242341 4.916456 2.935207 3.891386 2.334434 2.824653 5.347005 3.187012 4.015433 3.667890 4.841308 4.610105 2.114243 3.385352 3.575088 1.013298 0.000000 4.331680 3.876442 4.332035 4.282080 5.103513 4.988965 3.585962 4.961664 5.314654 5.080886 4.252837 4.870116 3.423629 3.466226 3.112354 4.560081 3.291795 2.272819 3.178574 3.978027 3.157060 3.065446 0.000000 5.979681 5.058343 4.940915 6.073999 6.030064 7.026361 5.499339 4.847794 6.921666 5.443886 6.564572 5.352514 5.765243 6.819787 6.849500 7.797311 6.856657 3.911524 3.694090 3.270686 3.823415 4.111199 4.546167 0.000000 6.574935 5.843310 5.055523 6.185987 6.705427 7.619839 6.190749 5.256877 7.143407 5.369763 6.435912 6.353967 6.024159 6.926909 6.718467 7.937664 7.054150 4.135662 4.422510 4.205199 3.788545 3.690133 4.299555 1.493347 0.000000 7.303239 6.459536 6.006172 7.022066 7.547219 8.302563 6.648656 6.264046 8.023204 6.351527 7.202202 6.980216 6.729987 7.484465 7.211925 8.540342 7.499348 4.816456 5.094416 4.997835 4.660425 4.473529 4.488370 2.161869 1.101431 0.000000 7.229098 6.632405 5.297154 6.575322 7.229890 8.303481 7.087023 5.479704 7.484187 5.401149 6.790909 7.115647 6.639359 7.613410 7.367928 8.572799 7.859677 4.842399 5.194674 4.849002 4.189893 4.005950 5.194530 2.159421 1.103220 1.787379 0.000000 5.937298 5.371951 4.314169 5.330193 6.143555 6.956372 5.682002 4.708594 6.342296 4.633009 5.469444 6.042103 5.200372 6.012702 5.714657 7.021390 6.206061 3.366059 3.974147 3.941229 2.962443 2.705719 3.429901 2.157731 1.109096 1.773644 1.775427 0.000000 5.617862 4.895857 4.342624 5.641269 5.399532 6.696909 5.603037 3.986175 6.323922 4.766679 6.279359 5.047066 5.564148 6.830395 6.989761 7.682869 7.016807 3.962554 3.601207 2.842573 3.603168 4.102140 5.264051 1.495163 2.555835 3.483889 2.737190 2.987232 0.000000 6.526902 5.926236 4.857935 6.282867 6.206771 7.615589 6.673625 4.504312 6.924987 5.056388 6.864540 6.063797 6.405894 7.697077 7.793537 8.517679 7.971152 4.857899 4.636507 3.852033 4.237774 4.601703 6.131597 2.162639 2.830402 3.751952 2.566890 3.403140 1.104865 0.000000 5.576059 4.728733 4.814620 6.008414 5.292175 6.601536 5.476440 4.246068 6.573223 5.350087 6.781430 4.638620 5.809348 7.113583 7.426838 7.915694 7.214634 4.364921 3.632962 2.747616 4.244777 4.905282 5.800472 2.165620 3.501249 4.304692 3.767688 3.960441 1.101864 1.782679 0.000000 4.797240 4.318474 3.242540 4.581507 4.529041 5.894327 5.112971 2.911528 5.253049 3.674541 5.227426 4.601991 4.642894 5.958384 6.118746 6.758263 6.266406 3.183203 3.024211 2.288143 2.627526 3.219907 4.788229 2.154404 2.861367 3.905196 3.050382 2.876017 1.110000 1.767822 1.793835 0.000000 5.850001 4.636799 5.609342 6.476910 6.078100 6.790665 4.856175 5.481050 7.315254 6.320151 7.021221 4.830927 5.829540 6.738869 6.872662 7.745882 6.537481 4.029230 3.482116 3.264637 4.459148 4.851676 4.342494 1.493742 2.582059 2.755408 3.489494 3.055432 2.584990 3.447379 2.704258 3.170799 0.000000 6.159748 4.857384 6.175501 7.054046 6.292285 7.062246 5.135971 5.861940 7.787761 6.913710 7.715769 4.799114 6.382741 7.364568 7.628046 8.314919 7.121100 4.723221 3.880060 3.496972 5.187855 5.708805 5.272589 2.158421 3.482449 3.682780 4.235006 4.061433 2.793079 3.601765 2.480303 3.537586 1.103580 0.000000 6.669308 5.427598 6.440294 7.246480 7.005743 7.564701 5.468277 6.430691 8.149732 7.120680 7.682553 5.684576 6.540862 7.292114 7.320761 8.344803 7.011145 4.705429 4.323616 4.261569 5.175192 5.407107 4.495896 2.158634 2.741409 2.455834 3.690230 3.279293 3.505176 4.220851 3.721892 4.120694 1.101440 1.785828 0.000000 4.915094 3.653716 5.074058 5.731843 5.271300 5.805129 3.778145 4.996265 6.568210 5.911339 6.287750 3.946707 4.920213 5.750464 5.944018 6.756355 5.479048 3.208200 2.584227 2.619550 3.940700 4.414926 3.521564 2.160686 3.075953 3.330320 4.074620 3.163762 3.002978 4.024939 3.082792 3.233832 1.109049 1.775510 1.778375 0.000000 C9H22BIN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.83187 AuxInfo=1/0/N:14,2,3,1,4,18,23,19,21,13;25,29,33,24/E:(2,3)(4,5)(8,9);(1,2,3)/CRV:;4.3/rA:36nCCCCHHHHHHHHNCHHHBNHNHIC3CHHHCHHHCHHH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;;s2s18;s19;s3s18;s21;s18;;s24;s25;s25;s25;s24;s29;s29;s29;s24;s33;s33;s33;/rC:2.2902,1.6684,1.2121;1.1174,1.1951,2.0805;.9297,2.0901,-1.6144;2.3465,1.6055,-1.2673;2.1279,2.7197,.9319;3.2753,1.5973,1.7003;1.3722,.2326,2.5603;.6682,2.9633,-.9908;3.0851,2.4201,-1.1826;.8789,2.4287,-2.6595;2.6897,.9152,-2.052;.9033,1.9088,2.8893;2.2507,.8357,-.0124;3.2307,-.2522,.052;3.0614,-.9525,-.7753;4.2591,.1437,.0013;3.1004,-.8094,.9889;.3759,.3762,-.0704;.0056,1.0264,1.1842;-.5887,1.841,1.0815;.0212,.996,-1.348;-.0797,.3658,-2.135;.1772,-1.8879,-.0731;-3.5132,.7619,.0913;-3.5951,-.1096,-1.1186;-4.1485,-1.0407,-.9189;-4.0817,.4093,-1.9618;-2.585,-.4073,-1.4666;-3.1437,2.1962,-.1127;-3.8251,2.6961,-.8244;-3.1631,2.7676,.8292;-2.1283,2.2812,-.553;-3.3521,.14,1.4399;-3.7217,.805,2.2392;-3.8911,-.8177,1.5132;-2.286,-.0673,1.6646; 0.5012648 0.3726862 0.2754454 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= 332 332 332 332 332 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -842.591001558282 -842.591001558 1 0.7547 6.518349760681e+02 -4.295212920766e+03 1.599580611537e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145497646 LenY= 3145386316 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7547 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10848 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.23D-14 1.00D-09 XBig12= 1.42D+02 1.79D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.23D-14 1.00D-09 XBig12= 7.74D+00 3.06D-01. 108 vectors produced by pass 2 Test12= 3.23D-14 1.00D-09 XBig12= 2.58D-01 5.11D-02. 108 vectors produced by pass 3 Test12= 3.23D-14 1.00D-09 XBig12= 3.46D-03 6.68D-03. 108 vectors produced by pass 4 Test12= 3.23D-14 1.00D-09 XBig12= 2.84D-05 4.56D-04. 108 vectors produced by pass 5 Test12= 3.23D-14 1.00D-09 XBig12= 1.99D-07 2.70D-05. 106 vectors produced by pass 6 Test12= 3.23D-14 1.00D-09 XBig12= 1.28D-09 2.97D-06. 35 vectors produced by pass 7 Test12= 3.23D-14 1.00D-09 XBig12= 9.53D-12 2.04D-07. 3 vectors produced by pass 8 Test12= 3.23D-14 1.00D-09 XBig12= 8.54D-14 2.13D-08. 3 vectors produced by pass 9 Test12= 3.23D-14 1.00D-09 XBig12= 1.19D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 795 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.585 6.819 163.353 2.178 -0.560 142.113 160.378 4.176 183.073 2.248 0.599 161.617 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 C C C C H H H H H H H H N C H H H B N H N H I C C H H H C H H H C H H H 13 13 13 13 1 1 1 1 1 1 1 1 14 13 1 1 1 11 14 1 14 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.00000 -0.00004 0.00018 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00059 0.00000 0.00000 0.00000 -0.00000 0.00004 0.00118 -0.00001 0.00315 -0.00000 0.00000 0.22004 -0.03994 0.00481 0.00687 0.02434 -0.04019 0.01198 0.00149 0.02208 -0.04035 0.00795 0.00448 0.02594 0.00443 -0.04925 0.20331 -0.02361 0.01512 0.00232 0.01704 0.11049 0.01153 0.05451 0.05497 0.01707 0.19002 0.00252 0.00122 0.00642 -0.00143 0.05110 0.38101 -0.05497 1.01632 -0.02160 0.00113 247.37231 -44.89940 21.50686 30.69029 108.81340 -45.17971 53.55050 6.66093 98.68610 -45.36610 35.51774 20.04539 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55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8620 33.1315 41.9516 62.9477 74.1881 84.6419 101.6535 117.8646 129.8926 139.3526 165.0194 184.1205 198.8142 215.5810 264.1254 274.3209 292.3834 304.0192 352.4753 380.6763 393.2396 397.1807 421.5820 436.2978 492.5073 552.6373 584.4636 612.6661 631.6136 697.1621 781.6507 815.1793 906.3222 926.7758 931.5718 935.5023 940.9148 958.2020 967.7438 1006.2315 1007.8289 1014.9669 1052.7995 1062.1599 1071.4845 1082.4154 1105.9043 1144.6380 1167.5476 1189.2436 1209.2907 1243.4967 1260.5473 1278.5916 1302.9963 1304.8080 1315.1353 1318.2535 1368.1692 1368.5429 1386.6126 1388.9939 1394.1428 1399.2057 1407.3655 1413.3722 1438.2924 1446.7813 1448.3952 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0.27545 835241.2 37.21 47.67 60.36 90.57 106.74 121.78 146.26 169.58 186.89 200.50 237.43 264.91 286.05 310.17 380.02 394.69 420.67 437.42 507.13 547.71 565.78 571.45 606.56 627.74 708.61 795.12 840.91 881.49 908.75 1003.06 1124.62 1172.86 1304.00 1333.42 1340.32 1345.98 1353.77 1378.64 1392.37 1447.74 1450.04 1460.31 1514.74 1528.21 1541.63 1557.35 1591.15 1646.88 1679.84 1711.06 1739.90 1789.11 1813.65 1839.61 1874.72 1877.33 1892.19 1896.67 1968.49 1969.03 1995.03 1998.45 2005.86 2013.14 2024.89 2033.53 2069.38 2081.60 2083.92 2088.13 2096.12 2107.06 2117.72 2122.55 2124.69 2128.87 2136.41 2138.64 2142.71 2156.56 4285.31 4301.02 4308.83 4374.08 4378.38 4383.04 4399.90 4408.53 4419.59 4424.35 4425.36 4487.42 4497.73 4499.30 4502.85 4503.34 4514.64 4520.18 4539.63 4590.64 5242.00 5242.65 0.318127 0.336671 0.337615 0.268592 -842.272875 -842.254331 -842.253387 -842.322410 211.264 65.955 145.271 0.000 0.000 1.377 0.889 2.981 43.091 0.889 2.981 33.102 209.487 59.993 67.701 1 0.593 1.985 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -842.5910016 0.754743 0. 0.750018 1.281E-9 1.052E-5 0.3181266 0.3366706 -842.254331 -842.2533868 -842.3224097 0.408508,-4.5659743,4.1574664,-1.9741182,0.4520216,0.6588643 C01 [X(C9H22B1I1N3)] -0.5584253 0.2974443 2.7401346 0.2046491 -0.0511503 0.1758356 -0.1191946 0.2284619 -0.1403405 0.0854171 -0.00333 0.1953714 0.3869722 -0.0435648 0.1818116 0.092027 0.2017217 0.1779733 0.1210009 0.0786138 0.4961891 0.2085131 -0.0337058 -0.0269823 0.0681013 0.2636675 0.0184978 -0.1862448 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-0.1184637 -0.0208328 -0.0514953 -0.0369639 -0.050301 0.0073849 -0.0345216 -0.0400844 -0.0026771 0.0647364 144.4226028|5.1631119|152.0481966|-3.3137384|-2.7978295|166.580575 -0.000010808 0.000005726 -0.000003557 0.000005274 0.000001452 0.000002913 0.000010850 0.000007538 -0.000012267 -0.000000090 -0.000000535 -0.000010429 -0.000003628 -0.000000526 0.000000471 0.000001397 -0.000004134 0.000001209 -0.000000312 -0.000005062 -0.000000847 0.000002105 0.000000451 0.000005197 -0.000003988 -0.000005645 0.000000328 -0.000001704 -0.000001953 0.000000187 0.000001900 0.000001041 0.000002571 -0.000002765 -0.000002043 0.000000354 0.000009106 0.000003785 -0.000010432 0.000000571 -0.000009958 0.000008146 0.000000223 0.000000492 0.000003947 0.000002096 0.000000726 0.000002830 0.000000918 -0.000001411 0.000000919 0.000049755 -0.000020117 0.000007746 -0.000025876 0.000024842 0.000025179 0.000001646 -0.000000024 -0.000005402 -0.000028082 -0.000025501 0.000002099 0.000009590 0.000020865 -0.000000992 -0.000017979 -0.000006113 -0.000001166 0.000019073 -0.000005644 0.000019103 -0.000002950 0.000009578 0.000007697 0.000004635 0.000001286 -0.000002501 0.000000649 0.000000723 -0.000003766 -0.000002896 0.000012363 -0.000007777 -0.000015050 -0.000017527 0.000011818 0.000001287 0.000004997 -0.000003916 0.000001674 -0.000000781 -0.000007681 -0.000003907 0.000009152 -0.000010950 -0.000002403 0.000021377 -0.000024876 0.000005477 -0.000001560 0.000003425 -0.000005021 -0.000006427 0.000000844 -0.000000767 -0.000011431 -0.000000421 287.83187 AuxInfo=1/0/N:14,2,3,1,4,18,23,19,21,13;25,29,33,24/E:(2,3)(4,5)(8,9);(1,2,3)/CRV:;4.3/rA:36nCCCCHHHHHHHHNCHHHBNHNHIC3CHHHCHHHCHHH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;;s2s18;s19;s3s18;s21;s18;;s24;s25;s25;s25;s24;s29;s29;s29;s24;s33;s33;s33;/rC:.9789,-.1178,.7844;1.8695,-.7867,-.2705;-1.9274,-.5489,-.3925;-1.3575,.6293,.4136;.3856,-.8905,1.2954;1.5302,.4476,1.5527;2.6322,-.0696,-.6249;-1.6139,-1.5037,.0654;-1.4727,.5167,1.5046;-3.0269,-.5403,-.3704;-1.8739,1.5521,.1104;2.4104,-1.6477,.1485;.0615,.7723,.0359;.5148,2.1653,.0837;-.0732,2.7703,-.6176;.4158,2.5745,1.1033;1.565,2.2212,-.2311;.0199,-.1181,-1.6771;.9937,-1.1565,-1.3493;.6117,-2.0934,-1.2885;-1.4055,-.4449,-1.7378;-1.9716,.1446,-2.3367;.6846,1.349,-3.2807;-.2003,-2.9854,-4.3286;-1.095,-2.0996,-5.1317;-.662,-1.8597,-6.1156;-2.0856,-2.5584,-5.2911;-1.2697,-1.1334,-4.6159;-.801,-3.6997,-3.1605;-1.6736,-4.3082,-3.4588;-.0778,-4.3683,-2.6666;-1.178,-2.9751,-2.4089;1.2804,-2.8032,-4.4041;1.8165,-3.7294,-4.1347;1.6022,-2.5012,-5.4132;1.6272,-2.0178,-3.702; Gaussian 16 20-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 C1[X(C9H22BIN3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.83187 AuxInfo=1/0/N:14,2,3,1,4,18,23,19,21,13;25,29,33,24/E:(2,3)(4,5)(8,9);(1,2,3)/CRV:;4.3/rA:36nCCCCHHHHHHHHNCHHHBNHNHIC3CHHHCHHHCHHH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;;s2s18;s19;s3s18;s21;s18;;s24;s25;s25;s25;s24;s29;s29;s29;s24;s33;s33;s33;/rC:.9789,-.1178,.7844;1.8696,-.7867,-.2705;-1.9274,-.5489,-.3925;-1.3575,.6293,.4136;.3856,-.8905,1.2954;1.5302,.4476,1.5527;2.6322,-.0696,-.6249;-1.6139,-1.5037,.0654;-1.4727,.5167,1.5046;-3.0269,-.5403,-.3704;-1.8739,1.5521,.1104;2.4104,-1.6477,.1485;.0615,.7723,.0359;.5148,2.1653,.0837;-.0732,2.7703,-.6176;.4158,2.5745,1.1033;1.565,2.2212,-.2311;.0199,-.1181,-1.6771;.9937,-1.1565,-1.3493;.6117,-2.0934,-1.2885;-1.4055,-.4449,-1.7378;-1.9716,.1446,-2.3367;.6846,1.349,-3.2807;-.2003,-2.9854,-4.3286;-1.095,-2.0996,-5.1317;-.662,-1.8597,-6.1156;-2.0856,-2.5584,-5.2911;-1.2697,-1.1334,-4.6159;-.801,-3.6997,-3.1605;-1.6736,-4.3082,-3.4588;-.0778,-4.3683,-2.6666;-1.178,-2.9751,-2.4089;1.2804,-2.8032,-4.4041;1.8165,-3.7294,-4.1347;1.6022,-2.5012,-5.4132;1.6272,-2.0178,-3.702; chk=89_tBuI_p.chk Mem=24000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 1 1 1 1 1 1 1 1 14 12 1 1 1 11 14 1 14 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 1.0078250 14.0030740 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 2 0 1 1 1 3 2 1 2 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 1.0000000 4.5500000 1.0000000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "89_tBuI_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 857 A 761 A 761 1146 857 64 63 1201.2413573838 36 36 36 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 -0.0350257818 0.000000 1.534079 0.000000 3.165081 3.806347 0.000000 2.480906 3.589870 1.537063 0.000000 1.100102 2.159834 2.883709 2.475097 0.000000 1.101738 2.227694 4.090444 3.109633 1.779519 0.000000 2.172971 1.105242 4.590652 4.181535 3.067371 2.494760 0.000000 3.026686 3.572341 1.104409 2.176445 2.426359 3.988148 4.534682 0.000000 2.632803 4.002512 2.222833 1.102809 2.340346 3.004063 4.661389 2.484628 0.000000 4.190369 4.903704 1.099797 2.183922 3.813537 5.043990 5.684432 1.764848 2.654893 0.000000 3.373627 4.430357 2.160932 1.099996 3.532103 3.858507 4.845140 3.067177 1.782325 2.436959 0.000000 2.189531 1.099722 4.507376 4.410488 2.447141 2.671474 1.771396 4.027740 4.647771 5.573149 5.347417 0.000000 1.481268 2.406948 2.425857 1.475378 2.110966 2.136143 2.784627 2.826366 2.139114 3.380325 2.087884 3.374366 0.000000 2.432915 3.267307 3.682098 2.444120 3.289822 2.477853 3.159199 4.241914 2.947313 4.480015 2.466264 4.258730 1.465694 0.000000 3.378456 4.067833 3.808643 2.701251 4.155936 3.560404 3.922323 4.594350 3.397177 4.443656 2.292701 5.125843 2.106517 1.097093 0.000000 2.768994 3.911317 4.181362 2.721118 3.470450 2.442869 3.858808 4.672204 2.821693 4.871021 2.697079 4.766249 2.124350 1.103127 1.799785 0.000000 2.616405 3.023508 4.460507 3.389834 3.661116 2.515744 2.557652 4.905982 3.891691 5.360161 3.519977 3.978328 2.105019 1.097827 1.770513 1.796177 0.000000 2.641784 2.418053 2.372308 2.612851 3.092975 3.610128 2.816742 2.761499 3.571259 3.342017 3.093686 3.374483 1.931119 2.925665 3.078029 3.890763 3.154452 0.000000 2.373189 1.438012 3.133274 3.438778 2.726765 3.359001 2.095529 2.986906 4.126403 4.183694 4.205931 2.119401 2.551131 3.649326 4.134459 4.502234 3.603562 1.460825 0.000000 2.887015 2.079912 3.104124 3.766736 2.859147 3.920805 2.935801 2.670995 4.354144 4.061385 4.628665 2.344938 3.204571 4.475415 4.957358 5.248707 4.543420 2.098405 1.013613 0.000000 3.486262 3.604933 1.446790 2.405151 3.550644 4.499142 4.205058 2.101491 3.382644 2.123268 2.760998 4.423289 2.603815 3.717339 3.656160 4.528389 4.266359 1.463582 2.532396 2.643577 0.000000 4.303026 4.459942 2.064720 2.859393 4.452021 5.242341 4.916456 2.935207 3.891386 2.334434 2.824653 5.347005 3.187012 4.015433 3.667890 4.841308 4.610105 2.114243 3.385352 3.575088 1.013298 0.000000 4.331680 3.876442 4.332035 4.282080 5.103513 4.988965 3.585962 4.961664 5.314654 5.080886 4.252837 4.870116 3.423629 3.466226 3.112354 4.560081 3.291795 2.272819 3.178574 3.978027 3.157060 3.065446 0.000000 5.979681 5.058343 4.940915 6.073999 6.030064 7.026361 5.499339 4.847794 6.921666 5.443886 6.564572 5.352514 5.765243 6.819787 6.849500 7.797311 6.856657 3.911524 3.694090 3.270686 3.823415 4.111199 4.546167 0.000000 6.574935 5.843310 5.055523 6.185987 6.705427 7.619839 6.190749 5.256877 7.143407 5.369763 6.435912 6.353967 6.024159 6.926909 6.718467 7.937664 7.054150 4.135662 4.422510 4.205199 3.788545 3.690133 4.299555 1.493347 0.000000 7.303239 6.459536 6.006172 7.022066 7.547219 8.302563 6.648656 6.264046 8.023204 6.351527 7.202202 6.980216 6.729987 7.484465 7.211925 8.540342 7.499348 4.816456 5.094416 4.997835 4.660425 4.473529 4.488370 2.161869 1.101431 0.000000 7.229098 6.632405 5.297154 6.575322 7.229890 8.303481 7.087023 5.479704 7.484187 5.401149 6.790909 7.115647 6.639359 7.613410 7.367928 8.572799 7.859677 4.842399 5.194674 4.849002 4.189893 4.005950 5.194530 2.159421 1.103220 1.787379 0.000000 5.937298 5.371951 4.314169 5.330193 6.143555 6.956372 5.682002 4.708594 6.342296 4.633009 5.469444 6.042103 5.200372 6.012702 5.714657 7.021390 6.206061 3.366059 3.974147 3.941229 2.962443 2.705719 3.429901 2.157731 1.109096 1.773644 1.775427 0.000000 5.617862 4.895857 4.342624 5.641269 5.399532 6.696909 5.603037 3.986175 6.323922 4.766679 6.279359 5.047066 5.564148 6.830395 6.989761 7.682869 7.016807 3.962554 3.601207 2.842573 3.603168 4.102140 5.264051 1.495163 2.555835 3.483889 2.737190 2.987232 0.000000 6.526902 5.926236 4.857935 6.282867 6.206771 7.615589 6.673625 4.504312 6.924987 5.056388 6.864540 6.063797 6.405894 7.697077 7.793537 8.517679 7.971152 4.857899 4.636507 3.852033 4.237774 4.601703 6.131597 2.162639 2.830402 3.751952 2.566890 3.403140 1.104865 0.000000 5.576059 4.728733 4.814620 6.008414 5.292175 6.601536 5.476440 4.246068 6.573223 5.350087 6.781430 4.638620 5.809348 7.113583 7.426838 7.915694 7.214634 4.364921 3.632962 2.747616 4.244777 4.905282 5.800472 2.165620 3.501249 4.304692 3.767688 3.960441 1.101864 1.782679 0.000000 4.797240 4.318474 3.242540 4.581507 4.529041 5.894327 5.112971 2.911528 5.253049 3.674541 5.227426 4.601991 4.642894 5.958384 6.118746 6.758263 6.266406 3.183203 3.024211 2.288143 2.627526 3.219907 4.788229 2.154404 2.861367 3.905196 3.050382 2.876017 1.110000 1.767822 1.793835 0.000000 5.850001 4.636799 5.609342 6.476910 6.078100 6.790665 4.856175 5.481050 7.315254 6.320151 7.021221 4.830927 5.829540 6.738869 6.872662 7.745882 6.537481 4.029230 3.482116 3.264637 4.459148 4.851676 4.342494 1.493742 2.582059 2.755408 3.489494 3.055432 2.584990 3.447379 2.704258 3.170799 0.000000 6.159748 4.857384 6.175501 7.054046 6.292285 7.062246 5.135971 5.861940 7.787761 6.913710 7.715769 4.799114 6.382741 7.364568 7.628046 8.314919 7.121100 4.723221 3.880060 3.496972 5.187855 5.708805 5.272589 2.158421 3.482449 3.682780 4.235006 4.061433 2.793079 3.601765 2.480303 3.537586 1.103580 0.000000 6.669308 5.427598 6.440294 7.246480 7.005743 7.564701 5.468277 6.430691 8.149732 7.120680 7.682553 5.684576 6.540862 7.292114 7.320761 8.344803 7.011145 4.705429 4.323616 4.261569 5.175192 5.407107 4.495896 2.158634 2.741409 2.455834 3.690230 3.279293 3.505176 4.220851 3.721892 4.120694 1.101440 1.785828 0.000000 4.915094 3.653716 5.074058 5.731843 5.271300 5.805129 3.778145 4.996265 6.568210 5.911339 6.287750 3.946707 4.920213 5.750464 5.944018 6.756355 5.479048 3.208200 2.584227 2.619550 3.940700 4.414926 3.521564 2.160686 3.075953 3.330320 4.074620 3.163762 3.002978 4.024939 3.082792 3.233832 1.109049 1.775510 1.778375 0.000000 C9H22BIN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.83187 AuxInfo=1/0/N:14,2,3,1,4,18,23,19,21,13;25,29,33,24/E:(2,3)(4,5)(8,9);(1,2,3)/CRV:;4.3/rA:36nCCCCHHHHHHHHNCHHHBNHNHIC3CHHHCHHHCHHH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;;s2s18;s19;s3s18;s21;s18;;s24;s25;s25;s25;s24;s29;s29;s29;s24;s33;s33;s33;/rC:2.2902,1.6684,1.2121;1.1174,1.1951,2.0805;.9297,2.0901,-1.6144;2.3465,1.6055,-1.2673;2.1279,2.7197,.9319;3.2753,1.5973,1.7003;1.3722,.2326,2.5603;.6682,2.9633,-.9908;3.0851,2.4201,-1.1826;.8789,2.4287,-2.6595;2.6897,.9152,-2.052;.9033,1.9088,2.8893;2.2507,.8357,-.0124;3.2307,-.2522,.052;3.0614,-.9525,-.7753;4.2591,.1437,.0013;3.1004,-.8094,.9889;.3759,.3762,-.0704;.0056,1.0264,1.1842;-.5887,1.841,1.0815;.0212,.996,-1.348;-.0797,.3658,-2.135;.1772,-1.8879,-.0731;-3.5132,.7619,.0913;-3.5951,-.1096,-1.1186;-4.1485,-1.0407,-.9189;-4.0817,.4093,-1.9618;-2.585,-.4073,-1.4666;-3.1437,2.1962,-.1127;-3.8251,2.6961,-.8244;-3.1631,2.7676,.8292;-2.1283,2.2812,-.553;-3.3521,.14,1.4399;-3.7217,.805,2.2392;-3.8911,-.8177,1.5132;-2.286,-.0673,1.6646; 0.5012648 0.3726862 0.2754454 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= 852 852 852 852 852 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -842.903276604813 -843.041565062938 -0.138288458125 -843.185334512539 -0.143769449601 -843.185652439826 -0.000317927287 -843.185725956197 -0.000073516371 -843.185736356249 -0.000010400051 -843.185736786565 -0.000000430317 -843.185736854374 -0.000000067809 -843.185736866245 -0.000000011871 -843.185736868222 -0.000000001977 -843.185736868535 -0.000000000313 -843.185736868579 -0.000000000044 -843.185736868566 0.000000000012 -843.185736869 13 0.7550 6.556573208995e+02 -4.300071549727e+03 1.600022160357e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144240514 LenY= 3143505208 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7550 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 C C C C H H H H H H H H N C H H H B N H N H I C C H H H C H H H C H H H 13 13 13 13 1 1 1 1 1 1 1 1 14 13 1 1 1 11 14 1 14 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.00000 -0.00005 0.00012 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00046 0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00097 -0.00003 0.00256 -0.00002 0.00000 0.09457 -0.02794 0.00511 0.00727 0.02644 -0.02827 0.01281 0.00152 0.02383 -0.02852 0.00849 0.00471 0.02819 -0.00042 -0.05828 0.14034 -0.02803 0.01808 0.00326 0.01485 0.05211 0.01463 0.03700 0.06301 0.01520 0.14944 0.00001 0.00056 0.00594 -0.00179 -0.06131 0.31183 -0.11497 0.82850 -0.06782 0.00357 106.31500 -31.40835 22.82243 32.50056 118.18922 -31.78008 57.26157 6.79723 106.51863 -32.06525 37.96512 21.06256 126.02787 -0.00015 -0.02080 0.05008 -0.01000 0.00645 0.00116 0.00530 0.01859 0.00522 0.01320 0.02248 0.00542 0.05332 0.00000 0.00020 0.00212 -0.00064 -0.02188 0.11127 -0.04102 0.29563 -0.02420 0.00127 37.93584 -11.20728 8.14361 11.59701 42.17285 -11.33992 20.43235 2.42542 38.00850 -11.44168 13.54690 7.51565 44.96988 -0.00014 -0.01944 0.04681 -0.00935 0.00603 0.00109 0.00495 0.01738 0.00488 0.01234 0.02102 0.00507 0.04985 0.00000 0.00019 0.00198 -0.00060 -0.02045 0.10401 -0.03835 0.27636 -0.02262 0.00119 35.46287 -10.47670 7.61274 10.84102 39.42368 -10.60069 19.10040 2.26731 35.53079 -10.69582 12.66380 7.02572 42.03837 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 0.001240 0.001677 0.001779 0.001208 0.001082 0.000761 0.001288 0.001878 0.000796 0.000870 0.000900 0.000925 0.002081 0.000900 0.000825 0.000632 0.000832 0.004538 0.005092 0.004264 0.005898 0.002244 0.001555 1.065551 -0.005773 -0.006694 -0.007180 -0.003188 -0.000614 -0.009276 -0.005648 0.000015 0.000417 -0.008326 -0.007857 0.000738 -0.000629 -0.001072 -0.000830 -0.000621 -0.000457 -0.000411 -0.000906 -0.000587 -0.000376 -0.000680 -0.000532 -0.000768 -0.000980 -0.000407 -0.000378 -0.000309 -0.000396 -0.002176 -0.002857 -0.002033 -0.003262 -0.001790 -0.000095 -0.515765 -0.001188 0.009440 -0.008030 -0.001331 0.012283 0.013066 0.012754 0.006039 -0.007466 -0.009143 0.005244 -0.005658 -0.000611 -0.000606 -0.000949 -0.000587 -0.000625 -0.000351 -0.000382 -0.001291 -0.000420 -0.000190 -0.000367 -0.000157 -0.001101 -0.000493 -0.000446 -0.000323 -0.000436 -0.002362 -0.002235 -0.002231 -0.002636 -0.000454 -0.001460 -0.549786 0.006962 -0.002746 0.015211 0.004519 -0.011669 -0.003790 -0.007106 -0.006055 0.007049 0.017468 0.002613 0.004920 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 0.000311 0.000388 0.000595 0.000262 0.000613 0.000156 -0.000167 0.001485 0.000309 0.000655 0.000030 0.000584 0.000381 -0.000230 -0.000333 -0.000076 -0.000302 -0.000363 0.000590 0.003121 -0.000745 -0.000273 -0.002163 -0.264933 -0.003646 0.003994 0.001756 -0.004173 0.010719 -0.001474 0.004788 0.009610 -0.007484 0.000820 0.001022 -0.004226 0.000412 0.001163 -0.001337 -0.000432 0.000308 0.000295 0.001057 -0.000812 -0.000229 -0.001199 -0.000492 0.001211 0.000004 -0.000002 -0.000162 -0.000006 0.000176 -0.000302 0.001500 0.003463 -0.001035 -0.002781 -0.000022 -0.129040 -0.004152 0.003437 0.004253 -0.005597 -0.000500 0.000002 0.001789 -0.004700 0.008364 -0.000412 -0.002322 0.007983 0.000059 0.000056 -0.000016 -0.000052 0.000090 0.000035 -0.000118 -0.000291 -0.000065 -0.000429 -0.000007 0.000326 -0.000008 -0.000002 0.000044 -0.000002 -0.000050 -0.000110 0.000042 0.000430 -0.000574 0.000601 0.000089 0.021655 0.013995 0.010878 0.005079 0.009887 -0.003883 -0.009996 0.007063 -0.003908 -0.010872 -0.000028 -0.012614 -0.007250 -0.2432 0.2932 0.9246 -0.084 0.9433 -0.3212 0.9663 0.1557 0.2048 -7.0E-4 -7.0E-4 0.0014 -0.094 -0.091 0.185 -0.034 -0.032 0.066 -0.031 -0.03 0.062 1 C 13 -0.3351 0.7404 0.5827 -0.2153 -0.6623 0.7176 0.9173 0.115 0.3813 -0.0012 -0.001 0.0022 -0.162 -0.135 0.297 -0.058 -0.048 0.106 -0.054 -0.045 0.099 2 C 13 0.4001 -0.306 0.8639 -0.035 0.9368 0.348 0.9158 0.1695 -0.3641 -0.0016 -9.0E-4 0.0024 -0.21 -0.115 0.325 -0.075 -0.041 0.116 -0.07 -0.038 0.108 3 C 13 0.2458 -0.2216 0.9437 -0.0783 0.9658 0.2472 0.9662 0.1346 -0.22 -7.0E-4 -7.0E-4 0.0013 -0.092 -0.088 0.18 -0.033 -0.031 0.064 -0.031 -0.029 0.06 4 C 13 -0.3283 0.5716 0.752 -0.1522 0.7537 -0.6394 0.9322 0.3244 0.1604 -7.0E-4 -7.0E-4 0.0013 -0.369 -0.351 0.719 -0.132 -0.125 0.257 -0.123 -0.117 0.24 5 H 1 -0.2093 0.9067 0.3662 -0.171 -0.4027 0.8992 0.9628 0.1256 0.2393 -4.0E-4 -4.0E-4 9.0E-4 -0.231 -0.225 0.456 -0.082 -0.08 0.163 -0.077 -0.075 0.152 6 H 1 -0.1879 0.8287 0.5272 -0.3999 -0.5548 0.7296 0.8971 -0.0738 0.4356 -9.0E-4 -9.0E-4 0.0018 -0.504 -0.465 0.969 -0.18 -0.166 0.346 -0.168 -0.155 0.323 7 H 1 0.3216 -0.2299 0.9185 -0.3307 0.8817 0.3365 0.8872 0.412 -0.2075 -0.0015 -0.0013 0.0028 -0.801 -0.67 1.471 -0.286 -0.239 0.525 -0.267 -0.223 0.491 8 H 1 0.0245 0.5291 0.8482 -0.2947 0.8146 -0.4997 0.9553 0.2377 -0.1759 -5.0E-4 -4.0E-4 9.0E-4 -0.249 -0.239 0.488 -0.089 -0.085 0.174 -0.083 -0.08 0.163 9 H 1 0.5367 0.0348 0.843 -0.2639 0.9559 0.1285 0.8014 0.2915 -0.5223 -0.001 -9.0E-4 0.0019 -0.518 -0.49 1.008 -0.185 -0.175 0.36 -0.173 -0.163 0.336 10 H 1 0.2792 -0.5571 0.7821 0.1654 0.8302 0.5324 0.9459 0.0193 -0.3239 -5.0E-4 -5.0E-4 0.0011 -0.287 -0.283 0.57 -0.102 -0.101 0.203 -0.096 -0.094 0.19 11 H 1 -0.5359 0.6608 0.5255 0.2179 0.7096 -0.6701 0.8156 0.2446 0.5243 -0.001 -9.0E-4 0.0019 -0.524 -0.478 1.002 -0.187 -0.171 0.358 -0.175 -0.159 0.334 12 H 1 -0.0146 0.1127 0.9935 -0.1207 0.9862 -0.1136 0.9926 0.1216 8.0E-4 -0.0011 -0.001 0.0021 -0.043 -0.04 0.082 -0.015 -0.014 0.029 -0.014 -0.013 0.027 13 N 14 0.0107 0.055 0.9984 0.1681 0.9842 -0.0561 0.9857 -0.1685 -0.0013 -5.0E-4 -4.0E-4 9.0E-4 -0.066 -0.06 0.126 -0.024 -0.021 0.045 -0.022 -0.02 0.042 14 C 13 -0.0309 -0.5317 0.8464 0.2748 0.8096 0.5186 0.961 -0.2486 -0.1211 -5.0E-4 -5.0E-4 9.0E-4 -0.25 -0.247 0.497 -0.089 -0.088 0.177 -0.083 -0.082 0.166 15 H 1 0.0279 0.2728 0.9617 0.0752 0.9587 -0.2742 0.9968 -0.08 -0.0063 -3.0E-4 -3.0E-4 6.0E-4 -0.173 -0.168 0.341 -0.062 -0.06 0.122 -0.058 -0.056 0.114 16 H 1 0.1088 0.8079 0.5792 -0.2379 -0.5446 0.8043 0.9652 -0.2252 0.1329 -5.0E-4 -5.0E-4 9.0E-4 -0.252 -0.242 0.494 -0.09 -0.086 0.176 -0.084 -0.081 0.165 17 H 1 0.0622 0.456 0.8878 0.0276 0.8884 -0.4583 0.9977 -0.053 -0.0427 -0.0024 -0.0021 0.0046 -0.418 -0.365 0.782 -0.149 -0.13 0.279 -0.139 -0.122 0.261 18 B 11 -0.104 0.9801 0.1693 -0.1761 -0.1857 0.9667 0.9789 0.0707 0.1919 -0.0029 -0.0025 0.0054 -0.112 -0.097 0.209 -0.04 -0.035 0.075 -0.037 -0.032 0.07 19 N 14 -0.4781 0.532 0.6989 -0.0413 0.7812 -0.6229 0.8774 0.3266 0.3515 -0.0043 -0.0025 0.0068 -2.28 -1.356 3.635 -0.813 -0.484 1.297 -0.76 -0.452 1.213 20 H 1 0.1224 0.8308 0.543 0.0548 -0.5519 0.8321 0.991 -0.0721 -0.1131 -0.0037 -0.0023 0.0061 -0.145 -0.09 0.234 -0.052 -0.032 0.084 -0.048 -0.03 0.078 21 N 14 0.4119 -0.5277 0.7429 0.3514 0.8442 0.4049 0.8408 -0.0943 -0.5331 -0.0024 -0.0016 0.004 -1.293 -0.862 2.155 -0.461 -0.308 0.769 -0.431 -0.288 0.719 22 H 1 0.5207 0.7658 -0.3774 0.2259 0.3028 0.9259 0.8233 -0.5674 -0.0153 -0.0016 -0.0014 0.003 -0.173 -0.154 0.327 -0.062 -0.055 0.117 -0.058 -0.051 0.109 23 I 127 0.0047 -0.4146 0.91 0.1785 0.8957 0.4072 0.9839 -0.1605 -0.0782 -0.5603 -0.5587 1.119 -75.189 -74.973 150.161 -26.829 -26.752 53.581 -25.08 -25.008 50.088 24 C 13 0.0861 0.8065 -0.5849 0.9718 0.0614 0.2278 -0.2196 0.588 0.7785 -0.0117 -0.007 0.0187 -1.574 -0.936 2.51 -0.561 -0.334 0.896 -0.525 -0.312 0.837 25 C 13 -0.4528 -0.3687 0.8118 0.8655 -0.4007 0.3007 0.2144 0.8387 0.5006 -0.0096 -0.0073 0.017 -5.124 -3.921 9.046 -1.829 -1.399 3.228 -1.709 -1.308 3.017 26 H 1 -0.4724 0.8758 -0.0985 0.8621 0.436 -0.2582 0.1832 0.2069 0.9611 -0.0095 -0.0076 0.0171 -5.095 -4.037 9.132 -1.818 -1.44 3.258 -1.699 -1.347 3.046 27 H 1 -0.0021 0.8007 -0.599 0.9311 0.22 0.2909 -0.3647 0.5572 0.746 -0.0087 -0.0059 0.0146 -4.651 -3.16 7.81 -1.659 -1.127 2.787 -1.551 -1.054 2.605 28 H 1 -0.1576 0.2193 0.9628 0.8615 -0.4461 0.2426 0.4827 0.8677 -0.1186 -0.0125 -0.0063 0.0188 -1.674 -0.846 2.52 -0.597 -0.302 0.899 -0.558 -0.282 0.84 29 C 13 0.8907 0.2302 0.392 -0.4519 0.3547 0.8185 -0.0494 0.9062 -0.42 -0.0097 -0.0081 0.0178 -5.152 -4.334 9.486 -1.838 -1.547 3.385 -1.718 -1.446 3.164 30 H 1 -0.0922 -0.2845 0.9542 0.9694 -0.2446 0.0207 0.2275 0.9269 0.2983 -0.0094 -0.0068 0.0162 -5.007 -3.638 8.645 -1.787 -1.298 3.085 -1.67 -1.213 2.884 31 H 1 0.6191 -0.2002 0.7593 -0.5249 0.6136 0.5898 0.584 0.7638 -0.2748 -0.0089 -0.0059 0.0148 -4.725 -3.168 7.893 -1.686 -1.13 2.817 -1.576 -1.057 2.633 32 H 1 0.2558 0.8965 0.3616 0.8243 -0.0069 -0.5661 0.505 -0.4429 0.7408 -0.014 -0.0053 0.0193 -1.877 -0.706 2.583 -0.67 -0.252 0.922 -0.626 -0.236 0.862 33 C 13 -0.5276 0.8495 -0.0072 0.8493 0.5276 0.0144 -0.016 -0.0015 0.9999 -0.0097 -0.0078 0.0175 -5.15 -4.174 9.324 -1.838 -1.489 3.327 -1.718 -1.392 3.11 34 H 1 0.5843 0.5037 0.6363 0.8061 -0.4506 -0.3836 0.0935 0.7371 -0.6693 -0.0095 -0.0073 0.0168 -5.071 -3.907 8.979 -1.81 -1.394 3.204 -1.692 -1.303 2.995 35 H 1 PT7381.800S 2024-07-20T01:29:17.000 -14.50004 -14.40720 -14.40081 -10.33671 -10.33470 -10.32865 -10.32655 -10.32111 -10.26792 -10.25904 -10.25289 -10.24971 -6.90893 -6.88899 -4.92495 -4.91910 -4.91878 -1.95993 -1.95806 -1.95778 -1.95269 -1.95268 -1.08423 -0.99093 -0.98541 -0.88202 -0.85033 -0.84509 -0.77979 -0.76757 -0.76367 -0.74453 -0.72767 -0.69621 -0.63094 -0.61797 -0.60587 -0.59017 -0.58490 -0.55767 -0.54809 -0.52993 -0.51630 -0.51249 -0.50683 -0.50489 -0.50064 -0.48633 -0.47522 -0.46169 -0.45040 -0.44937 -0.44448 -0.43449 -0.42853 -0.40674 -0.40553 -0.40303 -0.37470 -0.33234 -0.30960 -0.30610 -0.29705 -0.22525 0.08864 0.09464 0.10909 0.11406 0.11895 0.13081 0.14380 0.15172 0.15373 0.15472 0.15888 0.16150 0.16529 0.17491 0.18029 0.18467 0.18708 0.19193 0.19681 0.20110 0.20401 0.21268 0.21850 0.22323 0.23254 0.23441 0.24050 0.24341 0.24600 0.25027 0.25979 0.26276 0.27342 0.27553 0.27972 0.28818 0.29143 0.29561 0.30395 0.31346 0.32340 0.32702 0.33059 0.34171 0.34473 0.34966 0.35007 0.36438 0.37155 0.37717 0.38717 0.39752 0.40659 0.40868 0.41152 0.41691 0.42246 0.43145 0.43515 0.44279 0.44772 0.45077 0.45298 0.45741 0.46119 0.46935 0.47157 0.47745 0.48435 0.48632 0.48828 0.49444 0.49498 0.50470 0.50700 0.51386 0.52101 0.52544 0.52654 0.53033 0.53079 0.53658 0.54112 0.54475 0.54797 0.54891 0.55451 0.56280 0.57095 0.57798 0.58152 0.58665 0.60456 0.60877 0.61017 0.61630 0.62131 0.62724 0.63277 0.64123 0.65529 0.66358 0.67102 0.67569 0.68231 0.69316 0.70024 0.70513 0.71649 0.72667 0.73357 0.73911 0.75388 0.76155 0.76956 0.77739 0.79386 0.79859 0.80930 0.81096 0.81960 0.83920 0.86029 0.86150 0.86652 0.87588 0.89202 0.89687 0.90160 0.90941 0.92139 0.92662 0.93301 0.93653 0.94305 0.95327 0.95937 0.96615 0.97859 0.98357 0.99269 1.00063 1.01059 1.01447 1.01772 1.02301 1.02329 1.02981 1.03694 1.03852 1.04620 1.05330 1.05628 1.06357 1.06525 1.07454 1.08157 1.08700 1.09440 1.10022 1.10551 1.11603 1.12062 1.13557 1.14148 1.14577 1.15497 1.15529 1.16024 1.16864 1.17520 1.17753 1.19222 1.19599 1.20559 1.21730 1.22645 1.22915 1.23675 1.24082 1.25166 1.25438 1.25810 1.26331 1.27482 1.27882 1.28914 1.29505 1.29926 1.30871 1.31540 1.32548 1.33074 1.34101 1.34940 1.35354 1.35615 1.36241 1.37404 1.38711 1.39854 1.40017 1.40533 1.41175 1.42008 1.42102 1.42547 1.42801 1.44093 1.44675 1.45900 1.46773 1.47241 1.48139 1.48739 1.50147 1.50610 1.51262 1.51960 1.52156 1.53323 1.53578 1.53710 1.53910 1.55479 1.56568 1.57057 1.57136 1.57767 1.59146 1.59593 1.60070 1.60489 1.60895 1.61844 1.62235 1.62382 1.62890 1.64140 1.64661 1.65103 1.66003 1.66187 1.68308 1.68473 1.68749 1.69945 1.71060 1.71473 1.73026 1.73566 1.74330 1.75764 1.76600 1.77303 1.77835 1.78548 1.79935 1.80908 1.81928 1.82971 1.83772 1.84779 1.85857 1.86924 1.88529 1.89347 1.91342 1.92335 1.93909 1.96473 1.97350 1.98939 2.00873 2.03523 2.04047 2.05957 2.07529 2.08503 2.10171 2.10800 2.11503 2.13619 2.14533 2.17522 2.18959 2.19922 2.21611 2.24198 2.25168 2.25838 2.26737 2.29170 2.32016 2.33017 2.34703 2.35757 2.37002 2.37584 2.38303 2.40359 2.41304 2.43876 2.44943 2.46946 2.47997 2.49446 2.51623 2.52746 2.55606 2.56519 2.56911 2.58192 2.59906 2.60978 2.61576 2.62157 2.65218 2.66154 2.66580 2.67470 2.68306 2.68728 2.69564 2.70380 2.71319 2.71780 2.72142 2.73793 2.74893 2.75338 2.76982 2.77730 2.79156 2.80807 2.81546 2.83140 2.83992 2.85863 2.86178 2.86842 2.87939 2.89179 2.89792 2.90443 2.90642 2.91703 2.92253 2.92451 2.92801 2.94617 2.95277 2.96068 2.96353 2.97654 2.98913 2.99883 3.00875 3.01278 3.02187 3.02742 3.03915 3.05793 3.06346 3.07164 3.07284 3.08658 3.09717 3.10092 3.10677 3.12603 3.13287 3.13588 3.14062 3.14678 3.15637 3.16690 3.16852 3.18002 3.18626 3.18944 3.19819 3.20136 3.20435 3.20921 3.21152 3.22402 3.22853 3.23880 3.24085 3.24847 3.25765 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1.68388 1.68631 1.68865 1.70316 1.71220 1.71787 1.73226 1.73671 1.74432 1.75846 1.76769 1.77366 1.78306 1.78618 1.80069 1.80990 1.81974 1.83264 1.83985 1.85056 1.85948 1.86993 1.88551 1.89631 1.91480 1.92466 1.93954 1.96506 1.97417 1.98961 2.01001 2.04033 2.04119 2.06565 2.07767 2.08865 2.10428 2.11129 2.12107 2.13915 2.15116 2.17631 2.19113 2.20149 2.21953 2.24414 2.25294 2.25876 2.26862 2.29219 2.32061 2.33132 2.35640 2.36025 2.37263 2.38015 2.38463 2.40688 2.41925 2.43979 2.45070 2.47244 2.48690 2.49503 2.51648 2.53627 2.55660 2.56548 2.56989 2.58375 2.59986 2.61059 2.61685 2.62177 2.65486 2.66308 2.66722 2.67578 2.68487 2.68868 2.69884 2.70663 2.71435 2.71817 2.72351 2.73917 2.74995 2.75421 2.77340 2.77804 2.79225 2.81024 2.81913 2.83427 2.84388 2.85970 2.86468 2.86999 2.88166 2.89566 2.90129 2.90509 2.90936 2.92023 2.92411 2.92711 2.92915 2.94719 2.95526 2.96125 2.96463 2.97756 2.98988 2.99926 3.00964 3.01550 3.02296 3.03303 3.04164 3.06289 3.06521 3.07304 3.07349 3.08801 3.09881 3.11061 3.11345 3.12717 3.13433 3.13815 3.14845 3.15267 3.15943 3.16843 3.17392 3.18346 3.18739 3.19179 3.19963 3.20272 3.20570 3.21106 3.21274 3.22623 3.22958 3.23978 3.24159 3.24872 3.25789 3.26617 3.27940 3.28557 3.29441 3.30372 3.30481 3.32850 3.33307 3.33985 3.34750 3.36479 3.37494 3.38219 3.39284 3.39975 3.40300 3.41865 3.42941 3.43128 3.43597 3.44221 3.44380 3.45853 3.46432 3.47819 3.48202 3.49050 3.49778 3.50472 3.51351 3.52023 3.52850 3.54351 3.54490 3.55320 3.55901 3.56643 3.57168 3.57938 3.59191 3.60151 3.60692 3.60827 3.61310 3.61518 3.63149 3.64496 3.64878 3.65561 3.65948 3.66422 3.67025 3.68059 3.69338 3.69472 3.70008 3.70686 3.71199 3.71451 3.72809 3.73167 3.74312 3.75391 3.76078 3.76822 3.77002 3.78541 3.78729 3.80479 3.82663 3.84169 3.86053 3.87008 3.87693 3.88298 3.89916 3.90425 3.92501 3.93735 3.94562 3.94900 3.96218 3.96565 3.97526 3.98072 3.98235 3.99434 4.00325 4.00862 4.01113 4.01229 4.03048 4.03773 4.04734 4.04899 4.06259 4.06723 4.07430 4.08248 4.08695 4.10021 4.10687 4.11664 4.12936 4.13617 4.13901 4.13997 4.14554 4.15086 4.15896 4.16011 4.16630 4.17520 4.19788 4.20136 4.20946 4.21962 4.22305 4.22965 4.23280 4.23680 4.25341 4.26117 4.27004 4.28284 4.28653 4.28989 4.30057 4.30599 4.31137 4.31664 4.32657 4.33127 4.33438 4.34726 4.35878 4.36768 4.38005 4.38340 4.40016 4.40192 4.40344 4.41729 4.43360 4.44923 4.46168 4.46906 4.47490 4.48697 4.50109 4.50735 4.51046 4.52068 4.52855 4.55135 4.55686 4.58126 4.58643 4.59988 4.61257 4.62645 4.64750 4.65940 4.67319 4.69069 4.69917 4.70697 4.71611 4.71803 4.72913 4.74429 4.75198 4.76030 4.76336 4.77940 4.78860 4.80028 4.82095 4.82458 4.84292 4.84676 4.85680 4.85863 4.87190 4.87715 4.88844 4.90806 4.92807 4.93062 4.95398 4.96441 4.97112 4.97357 4.98759 4.99761 5.02381 5.05040 5.07729 5.09174 5.10118 5.10869 5.13165 5.13469 5.14642 5.15360 5.16164 5.16622 5.18513 5.19692 5.20223 5.21021 5.21898 5.23647 5.25713 5.26360 5.28784 5.30644 5.31248 5.31551 5.32742 5.33100 5.33419 5.33587 5.34646 5.36036 5.38428 5.39223 5.40021 5.40654 5.41489 5.41702 5.43350 5.44216 5.44730 5.45745 5.46518 5.47255 5.48145 5.49170 5.49587 5.50099 5.51413 5.52939 5.53429 5.53951 5.54610 5.55636 5.56649 5.58896 5.60638 5.61372 5.63862 5.64409 5.65111 5.66936 5.68362 5.69741 5.69994 5.71991 5.74372 5.74711 5.74906 5.76183 5.76851 5.77762 5.78544 5.80172 5.82163 5.82899 5.83077 5.84849 5.85793 5.87889 5.89256 5.90988 5.92176 5.94417 5.99420 6.07099 6.08263 6.11802 6.16721 6.21967 6.26761 6.30553 6.66989 6.69853 15.34761 22.69306 23.45054 23.46345 23.55268 23.57640 23.62734 23.65443 23.84264 23.85408 32.88491 32.96384 33.11905 34.88846 34.97894 35.11610 43.13772 119.82219 2-A. 5.3987 4.3181 -0.4284 6.9264 -105.7110 -110.6351 -106.0498 5.9561 0.4485 0.7317 1.7543 -3.1698 1.4155 5.9561 0.4485 0.7317 80.0079 -69.4194 -11.4000 14.1091 -27.9410 -1.8600 17.9188 -17.4767 3.0993 -1.5008 -3306.5541 -1586.1954 -864.6172 43.4745 16.1867 26.2190 12.4118 1.4161 5.9016 -798.7929 -683.1810 -403.8516 -2.9928 -5.7461 2.6759 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 CECILIA 2024-07-20T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-843.1857369 S2=0.755001 S2-1=0. 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