Gaussian 16 GINC-BERON208 GRUFOR coments ES64L-G16RevC.02 19-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 58 59 289 (5D, 7F) def2SVP 90 90 C1[X(C9H19BIN2)] C1[X(C9H19BIN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 273.82516999999996 0 2 AuxInfo=1/0/N:25,29,4,5,2,1,24,3,6;12,16,20,11/E:(1,2)(3,4)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.4;4.3/rA:32nB4C3NC3C3NHHHHC3CHHHCHHHCHHHICHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s12;s11;s16;s16;s16;s11;s20;s20;s20;s1;s1;s25;s25;s25;s1;s29;s29;s29;/rC:1.2061,.1418,1.375;2.6051,.309,.6238;3.0469,1.3749,-.0637;4.2741,1.1319,-.6447;4.6154,-.134,-.2899;3.5804,-.6046,.492;2.4915,2.2171,-.1576;4.7972,1.8659,-1.2488;5.4955,-.7245,-.5223;3.5036,-1.53,.8972;-3.8191,.4798,.063;-3.3156,1.8548,.3537;-4.1184,2.5209,.7365;-2.5247,1.8359,1.1216;-2.9016,2.3349,-.5468;-4.4253,.1853,-1.269;-4.4257,-.8955,-1.4847;-5.4831,.5205,-1.3324;-3.8842,.6957,-2.0821;-4.0765,-.4451,1.2057;-3.2965,-.3561,1.979;-5.0468,-.2318,1.7037;-4.112,-1.4966,.8787;-.1916,-.6352,-.2653;.6489,1.6112,1.878;-.2924,1.486,2.371;1.3522,2.0459,2.5571;.5257,2.2546,1.0319;1.325,-1.0096,2.5508;2.0605,-.7118,3.2686;.3782,-1.1228,3.0362;1.6134,-1.941,2.11; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=82_tBuI_p.log chk=82_tBuI_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 11 12 14 12 12 14 1 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12 1 1 1 12 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 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 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 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 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 12 14 16 16 16 20 20 20 25 25 25 29 29 29 2 24 25 29 3 6 4 7 5 8 6 9 10 12 16 20 13 14 15 26 17 18 19 21 22 23 26 27 28 30 31 32 1.5967 2.2908 1.65 1.65 1.3431 1.3428 1.3794 1.0132 1.3582 1.085 1.3798 1.085 1.0131 1.4929 1.4928 1.4924 1.1112 1.1025 1.1013 2.5819 1.1021 1.1114 1.102 1.102 1.1113 1.1017 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 24 24 25 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 16 11 11 11 13 13 14 12 11 11 11 17 17 18 11 11 11 21 21 22 1 1 1 26 26 27 14 1 1 1 30 30 31 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 14 16 16 16 16 16 16 20 20 20 20 20 20 25 25 25 25 25 25 26 29 29 29 29 29 29 24 25 29 25 29 29 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 16 20 20 13 14 15 14 15 15 26 17 18 19 18 19 19 21 22 23 22 23 23 26 27 28 27 28 28 25 30 31 32 31 32 32 103.4856 110.2471 110.1932 108.3175 108.5107 115.3789 127.7398 127.685 104.5256 111.6159 121.7916 126.5203 106.1225 122.9692 130.9079 106.1093 130.9189 122.9711 111.6133 121.807 126.5166 119.4959 118.6794 119.399 112.0565 111.208 111.6612 106.7772 106.9735 107.8985 163.6499 111.6056 112.2049 111.5666 106.5143 108.0571 106.5915 111.4137 112.013 111.7049 106.7382 107.9439 106.7447 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 121.4538 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 25 25 29 29 2 2 2 24 24 24 29 29 29 2 2 2 24 24 24 25 25 25 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 16 16 16 20 20 20 12 12 12 20 20 20 12 12 12 16 16 16 11 13 15 12 1 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 14 25 25 25 2 2 2 2 2 2 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 14 14 14 26 26 26 26 3 6 3 6 3 6 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 13 14 15 13 14 15 17 18 19 17 18 19 21 22 23 21 22 23 26 26 26 25 14 14 14 87.0651 -89.9694 -28.589 154.3765 -157.0817 25.8838 179.4674 -60.5326 59.4674 66.8893 -173.1106 -53.1106 -54.927 65.073 -174.927 60.8621 -179.1379 -59.1379 173.5162 -66.4838 53.5162 -64.7713 55.2287 175.2287 -176.4457 0.6533 1.1304 178.2293 176.4278 -0.8603 -1.1501 -178.4381 -0.7005 179.5292 -177.6321 2.5976 -0.03 -179.7178 179.715 0.0271 0.7522 177.8844 -179.5289 -2.3967 86.2555 -154.3189 -33.7336 -75.9745 43.451 164.0364 159.943 -80.5924 38.944 -37.9555 81.5091 -158.9545 -40.0741 79.4133 -160.8903 157.6784 -82.8343 36.8621 70.8464 -166.6267 -51.932 36.7021 -96.5108 143.4892 23.4892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 303 A 289 A 500 303 953.4485205324 32 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 68 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00085 0.00120 0.00134 0.00169 0.00248 0.00314 0.00480 0.00770 0.00993 0.01199 0.01481 0.01855 0.02207 0.02323 0.02511 0.02792 0.04230 0.04421 0.04977 0.05135 0.05317 0.05415 0.05625 0.05861 0.06801 0.07058 0.07142 0.07252 0.07292 0.08208 0.08841 0.09514 0.10677 0.11416 0.12089 0.13032 0.14418 0.15306 0.15448 0.15865 0.15916 0.15963 0.15987 0.16002 0.16004 0.16013 0.16083 0.16129 0.16276 0.16575 0.18049 0.18939 0.20044 0.21133 0.21640 0.21997 0.22148 0.23579 0.23742 0.24204 0.25972 0.32302 0.32473 0.32586 0.32712 0.33102 0.33390 0.33462 0.33504 0.33521 0.33654 0.34029 0.34498 0.35394 0.35401 0.35811 0.37204 0.37265 0.37492 0.37704 0.40028 0.42971 0.45445 0.45479 0.46651 0.47605 0.50282 0.55084 0.55296 -1.38905583e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.05151 4.46661 3.04687 3.04688 2.53620 2.53619 2.60689 1.91492 2.56688 2.05040 2.60690 2.05040 1.91492 2.82237 2.82238 2.82242 2.09900 2.08161 2.08360 4.63132 2.08162 2.09899 2.08359 2.08295 2.09974 2.08301 2.07897 2.08950 2.08716 2.08951 2.07897 2.08716 1.72011 1.95120 1.95119 1.90230 1.90229 2.01293 2.22824 2.22829 1.82631 1.94686 2.12460 2.21004 1.85214 2.14608 2.28495 1.85214 2.28495 2.14608 1.94686 2.12461 2.21003 2.05805 2.08682 2.08653 1.94899 1.95475 1.94001 1.86471 1.86485 1.88612 1.71469 1.95475 1.94894 1.94006 1.86467 1.88613 1.86490 1.94903 1.95576 1.94895 1.85980 1.88551 1.85966 1.91290 1.92883 2.00751 1.86874 1.85720 1.88254 2.74845 1.92882 1.91293 2.00750 1.86875 1.88253 1.85720 1.55453 -1.55450 -0.44380 2.73036 -2.73035 0.44380 3.03637 -1.19131 0.94525 1.15345 -3.07423 -0.93767 -0.99225 1.06326 -3.08337 1.19135 -3.03630 -0.94517 3.07426 -1.15339 0.93774 -1.06322 0.99231 3.08344 -3.08679 -0.00369 0.02817 3.11126 3.08680 0.00364 -0.02816 -3.11132 -0.01794 3.12900 -3.09753 0.04941 0.00002 -3.13573 3.13568 -0.00008 0.01790 3.09757 -3.12895 -0.04929 1.24998 -2.94257 -0.83079 -1.55015 0.54048 2.65226 2.94225 -1.25040 0.83043 -0.54074 1.54979 -2.65257 -0.68584 1.39923 -2.79913 2.80281 -1.39531 0.68952 0.94905 3.08834 -1.19361 2.00170 -2.05090 2.13962 0.12996 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00040 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00023 -0.00021 -0.00021 -0.00019 -0.00023 -0.00022 -0.00011 -0.00009 -0.00010 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-0.00004 -0.00005 -0.00004 -0.00008 -0.00009 -0.00007 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00042 -0.00045 -0.00042 -0.00044 -0.00047 -0.00044 0.00008 0.00006 0.00006 0.00007 -0.00020 -0.00021 -0.00020 3.05151 4.46665 3.04686 3.04687 2.53620 2.53619 2.60689 1.91492 2.56688 2.05040 2.60690 2.05039 1.91492 2.82237 2.82238 2.82243 2.09899 2.08161 2.08360 4.63137 2.08162 2.09900 2.08359 2.08296 2.09974 2.08301 2.07897 2.08951 2.08715 2.08951 2.07896 2.08715 1.72009 1.95122 1.95118 1.90227 1.90228 2.01296 2.22828 2.22825 1.82631 1.94686 2.12460 2.21003 1.85214 2.14608 2.28495 1.85214 2.28496 2.14608 1.94686 2.12461 2.21003 2.05804 2.08678 2.08659 1.94897 1.95477 1.94001 1.86470 1.86485 1.88613 1.71465 1.95476 1.94894 1.94005 1.86467 1.88613 1.86490 1.94902 1.95576 1.94897 1.85979 1.88551 1.85968 1.91292 1.92884 2.00750 1.86874 1.85719 1.88253 2.74866 1.92883 1.91292 2.00749 1.86874 1.88255 1.85719 1.55425 -1.55479 -0.44404 2.73010 -2.73065 0.44350 3.03626 -1.19140 0.94514 1.15336 -3.07430 -0.93776 -0.99234 1.06319 -3.08346 1.19128 -3.03638 -0.94527 3.07416 -1.15350 0.93761 -1.06333 0.99219 3.08330 -3.08679 -0.00372 0.02817 3.11124 3.08680 0.00362 -0.02816 -3.11134 -0.01793 3.12898 -3.09750 0.04941 0.00001 -3.13573 3.13570 -0.00004 0.01791 3.09759 -3.12896 -0.04928 1.24994 -2.94263 -0.83082 -1.55023 0.54039 2.65219 2.94221 -1.25043 0.83039 -0.54077 1.54977 -2.65259 -0.68626 1.39878 -2.79955 2.80237 -1.39578 0.68908 0.94913 3.08841 -1.19355 2.00176 -2.05110 2.13941 0.12976 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001140 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.879927e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 12 14 16 16 16 20 20 20 25 25 25 29 29 29 2 24 25 29 3 6 4 7 5 8 6 9 10 12 16 20 13 14 15 26 17 18 19 21 22 23 26 27 28 30 31 32 1.6148 2.3636 1.6123 1.6123 1.3421 1.3421 1.3795 1.0133 1.3583 1.085 1.3795 1.085 1.0133 1.4935 1.4935 1.4936 1.1107 1.1015 1.1026 2.4508 1.1015 1.1107 1.1026 1.1023 1.1111 1.1023 1.1001 1.1057 1.1045 1.1057 1.1001 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 24 24 25 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 16 11 11 11 13 13 14 12 11 11 11 17 17 18 11 11 11 21 21 22 1 1 1 26 26 27 14 1 1 1 30 30 31 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 14 16 16 16 16 16 16 20 20 20 20 20 20 25 25 25 25 25 25 26 29 29 29 29 29 29 24 25 29 25 29 29 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 16 20 20 13 14 15 14 15 15 26 17 18 19 18 19 19 21 22 23 22 23 23 26 27 28 27 28 28 25 30 31 32 31 32 32 98.5551 111.7958 111.7951 108.9936 108.993 115.3325 127.6689 127.6717 104.6398 111.5467 121.7305 126.6261 106.1199 122.9613 130.9179 106.1199 130.9182 122.9611 111.5468 121.7314 126.6254 117.9175 119.5657 119.5495 111.6689 111.9992 111.1544 106.8402 106.8482 108.0668 98.2444 111.999 111.6659 111.1572 106.8377 108.0672 106.8506 111.6714 112.057 111.6667 106.5587 108.0318 106.5505 109.6011 110.5141 115.022 107.0709 106.4095 107.8618 157.4744 110.5133 109.6028 115.0212 107.0715 107.8612 106.4095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 25 25 29 29 2 2 2 24 24 24 29 29 29 2 2 2 24 24 24 25 25 25 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 16 16 16 20 20 20 12 12 12 20 20 20 12 12 12 16 16 16 11 13 15 12 1 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 14 25 25 2 2 2 2 2 2 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 14 14 14 26 26 26 3 6 3 6 3 6 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 13 14 15 13 14 15 17 18 19 17 18 19 21 22 23 21 22 23 26 26 26 25 14 14 89.0679 -89.0665 -25.4276 156.4381 -156.4376 25.428 173.971 -68.257 54.1588 66.0876 -176.1404 -53.7246 -56.8519 60.9201 -176.6641 68.2595 -173.9673 -54.1544 176.1423 -66.0845 53.7284 -60.9179 56.8553 176.6682 -176.8598 -0.2115 1.614 178.2623 176.8606 0.2083 -1.6132 -178.2655 -1.0277 179.2787 -177.4753 2.8311 0.0013 -179.6641 179.6611 -0.0043 1.0255 177.4775 -179.2758 -2.8239 71.6189 -168.5971 -47.6007 -88.817 30.9671 151.9634 168.5786 -71.6427 47.5799 -30.9823 88.7964 -151.981 -39.2955 80.1699 -160.3783 160.5894 -79.9451 39.5067 54.3764 176.949 -68.389 114.6887 -117.5081 122.5915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0226416550 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 0 273.82516999999996 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4.241023 4.252839 5.267791 3.604649 4.284128 2.993900 3.307195 2.841038 4.026379 1.105720 0.000000 2.236103 3.615831 4.819858 5.853609 5.526301 4.172015 5.094056 6.879530 6.301246 3.863040 2.817698 3.874731 4.831107 4.218565 3.906146 2.827668 2.450919 3.913388 2.886751 3.114209 3.461475 4.135401 2.659668 3.428902 2.946539 2.742208 3.307288 3.960307 1.100142 1.774019 0.000000 2.307788 2.944389 4.285612 4.977170 4.306654 2.937843 4.884846 6.059643 4.897003 2.331077 4.482317 5.403405 6.370090 5.766114 5.177771 4.179676 3.680711 5.212353 3.903513 4.873115 5.178688 5.872885 4.314961 3.386042 3.702254 3.960273 4.026384 4.582873 1.104476 1.786512 1.765418 0.000000 C9H19BIN2(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 0 273.82516999999996 AuxInfo=1/0/N:25,29,4,5,2,1,24,3,6;12,16,20,11/E:(1,2)(3,4)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.4;4.3/rA:32nB4C3NC3C3NHHHHC3CHHHCHHHCHHHICHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s12;s11;s16;s16;s16;s11;s20;s20;s20;s1;s1;s25;s25;s25;s1;s29;s29;s29;/rC:-.4544,.8206,-.0001;-2.0692,.8349,0;-2.8894,.8249,1.0622;-4.2137,.7725,.6792;-4.2137,.7725,-.6791;-2.8895,.8248,-1.0622;-2.533,.8031,2.0105;-5.0331,.745,1.3899;-5.0332,.7449,-1.3897;-2.5332,.8031,-2.0106;3.6135,.6491,.0001;3.6807,-.1181,1.2797;4.6995,-.5209,1.4634;3.423,.5067,2.1495;2.9943,-.9808,1.263;3.6811,-.118,-1.2796;3.4233,.5068,-2.1493;4.7,-.5204,-1.4631;2.9949,-.9809,-1.263;3.9218,2.1105,0;3.5144,2.6125,.8928;5.0155,2.3062,-.0019;3.5113,2.613,-.8911;-.1235,-1.5198,0;.1497,1.436,1.3622;1.2427,1.3107,1.371;-.053,2.5214,1.4204;-.2251,.9711,2.2914;.1496,1.4359,-1.3624;-.0531,2.5214,-1.4206;1.2426,1.3106,-1.3712;-.2253,.971,-2.2915; 0.7653032 0.2871759 0.2442262 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= 301 301 301 301 301 MxSgAt= 32 MxSgA2= 32. 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= 302 302 302 302 302 MxSgAt= 32 MxSgA2= 32. 1 0.7548 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 B C N C C N H H H H C C H H H C H H H C H H H I C H H H C H H H 11 13 14 13 13 14 1 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 13 1 1 1 13 1 1 1 0.00029 0.00034 0.00021 0.00002 -0.00002 0.00024 -0.00001 -0.00000 -0.00000 -0.00001 0.22381 -0.04135 0.02356 0.00738 0.00426 -0.04124 0.00585 0.02498 0.00616 -0.04118 0.00635 0.02396 0.00529 0.00001 0.00075 0.00001 0.00001 0.00001 -0.00005 0.00002 -0.00000 0.00001 0.41209 0.37905 0.06775 0.02545 -0.02189 0.07697 -0.04556 -0.01389 -0.00475 -0.05087 251.60022 -46.48758 105.29960 32.99872 19.02828 -46.36341 26.15062 111.67741 27.55032 -46.29157 28.40561 107.09835 23.66721 0.01058 0.84790 0.04581 0.03298 0.04399 -0.05853 0.07328 -0.00297 0.03684 0.14704 0.13526 0.02417 0.00908 -0.00781 0.02746 -0.01626 -0.00496 -0.00170 -0.01815 89.77722 -16.58793 37.57352 11.77476 6.78976 -16.54362 9.33119 39.84928 9.83064 -16.51798 10.13583 38.21535 8.44505 0.00378 0.30255 0.01635 0.01177 0.01570 -0.02088 0.02615 -0.00106 0.01315 0.13746 0.12644 0.02260 0.00849 -0.00730 0.02567 -0.01520 -0.00463 -0.00159 -0.01697 83.92480 -15.50659 35.12417 11.00719 6.34715 -15.46517 8.72291 37.25157 9.18980 -15.44121 9.47509 35.72416 7.89453 0.00353 0.28283 0.01528 0.01100 0.01467 -0.01952 0.02445 -0.00099 0.01229 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 0.002055 0.000716 0.000543 0.000462 0.000474 0.000399 0.000907 0.000384 0.000361 0.000572 0.742306 -0.006857 -0.006212 -0.000762 -0.004361 0.000994 -0.003788 0.005408 -0.007660 -0.005869 -0.007792 -0.001930 -0.006592 0.005880 0.001927 0.001904 0.000905 0.001897 0.000909 0.000610 0.000817 0.000731 -0.000680 -0.000147 0.000550 -0.000095 -0.000193 0.000696 -0.000571 -0.000206 -0.000178 -0.000385 -0.357572 -0.004842 -0.002614 0.001302 -0.009661 0.008696 0.009046 0.002923 0.013885 0.001868 0.007814 0.002200 -0.008113 -0.003142 -0.000733 -0.000142 -0.000263 -0.001092 -0.000351 -0.000222 -0.000316 -0.000510 -0.001375 -0.000569 -0.001093 -0.000367 -0.000281 -0.001095 -0.000336 -0.000178 -0.000183 -0.000187 -0.384734 0.011699 0.008826 -0.000540 0.014023 -0.009690 -0.005258 -0.008332 -0.006225 0.004002 -0.000022 -0.000270 0.014705 -0.002738 -0.001194 -0.001762 -0.000642 -0.000805 -0.000558 -0.000388 -0.000501 -0.000221 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 -0.001178 0.000612 -0.000801 -0.000002 0.000067 -0.001003 -0.000003 0.000099 0.000078 -0.000045 0.481107 -0.001712 0.001170 -0.007902 0.000446 -0.011793 -0.007854 -0.010262 -0.003746 0.005497 -0.002918 0.007793 0.001389 0.002594 -0.001248 -0.002321 -0.000819 -0.000887 -0.000609 -0.000504 -0.000997 -0.000347 0.000198 0.000171 -0.000327 -0.000126 0.000030 -0.000111 -0.000390 -0.000151 0.000059 0.000272 0.442537 -0.003679 0.000485 -0.008202 -0.007869 0.001468 -0.004142 0.002914 0.002370 -0.004555 0.003387 -0.004885 -0.004306 0.002966 -0.000582 -0.000460 -0.000325 -0.001193 0.000617 0.000326 0.000887 0.000709 0.000148 -0.000182 0.000216 0.000037 -0.000004 0.000489 0.000015 -0.000032 0.000009 -0.000033 0.166225 0.010222 0.010283 0.009820 -0.000462 -0.000879 0.009002 -0.001404 -0.007674 -0.012004 -0.011889 -0.008962 -0.006051 0.000696 0.000275 0.000379 0.000211 0.000362 -0.000241 -0.000174 -0.000551 -0.000210 -0.1956 -0.4422 0.8753 0.2874 0.8275 0.4823 0.9376 -0.3459 0.0348 -0.0015 -0.001 0.0025 -0.256 -0.172 0.428 -0.091 -0.061 0.153 -0.085 -0.057 0.143 1 B 11 -0.3141 0.5417 0.7797 -0.3298 0.7079 -0.6246 0.8902 0.4534 0.0437 -8.0E-4 -3.0E-4 0.001 -0.103 -0.036 0.139 -0.037 -0.013 0.05 -0.034 -0.012 0.046 2 C 13 0.1679 -0.0457 0.9848 0.6914 0.7175 -0.0846 0.7027 -0.6951 -0.152 -0.0012 -2.0E-4 0.0014 -0.045 -0.01 0.054 -0.016 -0.003 0.019 -0.015 -0.003 0.018 3 N 14 0.1454 -0.1229 0.9817 0.0302 0.9923 0.1198 0.9889 -0.0123 -0.148 -4.0E-4 -1.0E-4 5.0E-4 -0.052 -0.012 0.064 -0.019 -0.004 0.023 -0.017 -0.004 0.022 4 C 13 -0.0455 0.0752 0.9961 -0.0953 0.9923 -0.0792 0.9944 0.0986 0.038 -3.0E-4 -2.0E-4 5.0E-4 -0.038 -0.027 0.065 -0.014 -0.01 0.023 -0.013 -0.009 0.022 5 C 13 -0.1211 -0.3018 0.9456 0.7665 0.5769 0.2823 -0.6307 0.759 0.1615 -0.0012 -4.0E-4 0.0016 -0.048 -0.015 0.063 -0.017 -0.005 0.022 -0.016 -0.005 0.021 6 N 14 -0.0247 0.9944 -0.1028 0.2753 0.1056 0.9555 0.961 -0.0047 -0.2764 -6.0E-4 -4.0E-4 0.001 -0.305 -0.238 0.544 -0.109 -0.085 0.194 -0.102 -0.079 0.181 7 H 1 2.0E-4 0.8375 0.5464 0.2899 -0.523 0.8015 0.9571 0.1583 -0.2429 -2.0E-4 -2.0E-4 4.0E-4 -0.121 -0.113 0.234 -0.043 -0.04 0.084 -0.04 -0.038 0.078 8 H 1 0.0113 -0.6547 0.7558 -0.1742 0.743 0.6462 0.9846 0.139 0.1057 -2.0E-4 -2.0E-4 4.0E-4 -0.101 -0.101 0.202 -0.036 -0.036 0.072 -0.034 -0.034 0.067 9 H 1 0.0011 0.987 0.1607 -0.3101 -0.1524 0.9384 0.9507 -0.0508 0.3059 -4.0E-4 -3.0E-4 7.0E-4 -0.208 -0.145 0.353 -0.074 -0.052 0.126 -0.069 -0.048 0.118 10 H 1 -0.3634 0.9308 0.0397 -0.2733 -0.1473 0.9506 0.8906 0.3346 0.3079 -0.5383 -0.5377 1.076 -72.237 -72.156 144.393 -25.776 -25.747 51.523 -24.096 -24.069 48.164 11 C 13 -0.0178 0.9012 -0.4331 0.986 0.0877 0.142 -0.1659 0.4245 0.8901 -0.0097 -0.0075 0.0173 -1.304 -1.012 2.316 -0.465 -0.361 0.826 -0.435 -0.337 0.773 12 C 13 -0.2787 0.8338 -0.4766 0.9592 0.217 -0.1814 0.0478 0.5077 0.8602 -0.0089 -0.006 0.0149 -4.739 -3.222 7.961 -1.691 -1.15 2.841 -1.581 -1.075 2.656 13 H 1 0.2845 -0.5163 0.8077 0.7979 0.5946 0.099 -0.5314 0.6164 0.5812 -0.0097 -0.0077 0.0174 -5.179 -4.091 9.27 -1.848 -1.46 3.308 -1.727 -1.365 3.092 14 H 1 -0.1066 0.9942 -0.016 0.9319 0.1055 0.3471 -0.3468 -0.0221 0.9377 -0.0097 -0.0072 0.0169 -5.176 -3.864 9.04 -1.847 -1.379 3.226 -1.727 -1.289 3.015 15 H 1 -0.2501 -0.1127 0.9616 0.7697 0.5795 0.2681 -0.5875 0.8072 -0.0581 -0.01 -0.0074 0.0173 -1.338 -0.99 2.327 -0.477 -0.353 0.83 -0.446 -0.33 0.776 16 C 13 0.1284 -0.386 0.9135 0.9117 0.4084 0.0444 -0.3902 0.8272 0.4044 -0.0096 -0.0075 0.0172 -5.146 -4.006 9.152 -1.836 -1.429 3.266 -1.716 -1.336 3.053 17 H 1 -0.2886 -0.1365 0.9477 0.6009 0.7448 0.2903 0.7454 -0.6532 0.1329 -0.009 -0.0059 0.0149 -4.811 -3.15 7.961 -1.717 -1.124 2.841 -1.605 -1.051 2.655 18 H 1 -0.6252 0.1501 0.7659 0.7615 0.3322 0.5566 -0.1708 0.9312 -0.322 -0.0097 -0.0076 0.0172 -5.156 -4.035 9.191 -1.84 -1.44 3.28 -1.72 -1.346 3.066 19 H 1 -0.4812 0.7318 0.4826 0.8259 0.1939 0.5294 -0.2939 -0.6533 0.6977 -0.0097 -0.0075 0.0172 -1.297 -1.006 2.303 -0.463 -0.359 0.822 -0.432 -0.336 0.768 20 C 13 0.6849 -0.329 -0.6502 0.7081 0.511 0.4873 -0.1719 0.7941 -0.5829 -0.0096 -0.0076 0.0172 -5.125 -4.037 9.163 -1.829 -1.441 3.269 -1.71 -1.347 3.056 21 H 1 -0.4736 0.7307 0.4917 0.741 0.0288 0.6709 0.476 0.6821 -0.5551 -0.0089 -0.006 0.0149 -4.739 -3.228 7.967 -1.691 -1.152 2.843 -1.581 -1.077 2.657 22 H 1 -0.1341 0.967 0.2164 0.9731 0.0872 0.2133 -0.1874 -0.2392 0.9527 -0.0097 -0.0074 0.0171 -5.154 -3.954 9.109 -1.839 -1.411 3.25 -1.719 -1.319 3.038 23 H 1 -0.3395 0.8715 0.3539 -0.1622 -0.4248 0.8906 0.9265 0.2449 0.2856 -0.0039 -0.0036 0.0075 -0.416 -0.388 0.804 -0.148 -0.138 0.287 -0.139 -0.129 0.268 24 I 127 -0.0018 -0.4261 0.9047 0.402 0.8281 0.3908 0.9157 -0.3643 -0.1698 -0.0013 -0.0012 0.0025 -0.177 -0.162 0.34 -0.063 -0.058 0.121 -0.059 -0.054 0.113 25 C 13 -0.0862 -0.3258 0.9415 0.5488 0.7732 0.3178 0.8315 -0.5441 -0.1121 -0.0019 -0.0016 0.0035 -0.988 -0.872 1.859 -0.352 -0.311 0.663 -0.329 -0.291 0.62 26 H 1 -0.1239 -0.5705 0.8119 0.4737 0.685 0.5536 0.8719 -0.4532 -0.1853 -7.0E-4 -7.0E-4 0.0014 -0.395 -0.352 0.747 -0.141 -0.126 0.267 -0.132 -0.117 0.249 27 H 1 0.1346 0.9348 -0.3287 0.4042 0.2511 0.8795 0.9047 -0.2513 -0.3441 -0.0013 -0.0012 0.0026 -0.719 -0.667 1.385 -0.256 -0.238 0.494 -0.24 -0.222 0.462 28 H 1 -0.3135 0.0856 0.9457 0.3622 0.9314 0.0358 0.8778 -0.3538 0.323 -8.0E-4 -6.0E-4 0.0014 -0.105 -0.08 0.185 -0.038 -0.029 0.066 -0.035 -0.027 0.062 29 C 13 -0.0368 0.4846 0.874 0.4908 0.7706 -0.4066 0.8705 -0.414 0.2662 -5.0E-4 -5.0E-4 9.0E-4 -0.266 -0.241 0.506 -0.095 -0.086 0.181 -0.089 -0.08 0.169 30 H 1 -0.1558 0.4853 0.8603 0.5954 0.7411 -0.3103 0.7882 -0.4639 0.4045 -0.001 -9.0E-4 0.0019 -0.519 -0.473 0.992 -0.185 -0.169 0.354 -0.173 -0.158 0.331 31 H 1 -3.28511021e+00 -3.80344373e-01 8.11890907e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 5 6 7 6 6 7 1 1 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1 53 6 1 1 1 6 1 1 1 -0.007314545 0.004073803 0.023615869 0.003907666 -0.000718138 -0.007120516 0.000431066 -0.000089271 0.000413355 -0.000130481 -0.000045450 -0.000039363 -0.000120878 -0.000038067 0.000182471 0.000410714 0.000474144 0.000006160 -0.000001831 0.000122940 0.000006947 -0.000004357 0.000022877 0.000035246 0.000014173 0.000006495 0.000065045 -0.000000992 -0.000111114 0.000106117 0.000076238 0.000327950 0.000055310 -0.000186756 -0.000162999 0.000284818 -0.000027221 0.000016723 -0.000103932 -0.000002424 0.000131165 -0.000261833 0.000205846 0.000050839 -0.000019082 -0.000041955 -0.000059651 0.000091266 0.000081054 0.000016173 -0.000000110 0.000025068 0.000052229 0.000040789 0.000060530 -0.000003149 -0.000047231 -0.000252230 -0.000113733 0.000153096 0.000244464 -0.000086207 -0.000142681 -0.000009834 0.000026295 -0.000026232 0.000152770 -0.000012349 0.000047038 -0.002389877 -0.002513704 -0.006532926 0.015535016 -0.036318586 -0.014177492 -0.018827358 0.000214234 0.009020792 0.013628946 0.011390832 0.016342873 -0.006399840 0.018229377 -0.015035966 -0.001443084 0.028638799 -0.030851981 0.015313385 0.005063902 0.018093766 -0.017448110 -0.004895669 0.010113922 0.004514840 -0.023690693 -0.004315533 0.036318586 0.008851976 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7549 0.7549 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7549 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7549 0.7548 0.7548 0.7548 0.7548 0.7548 0.7547 0.7547 0.7548 0.7547 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7547 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 open 1 1 1 -786.054676860820 -786.054677910521 -0.000001049701 -786.054677980563 -0.000000070042 -786.054677982927 -0.000000002364 -786.054677983461 -0.000000000534 -786.054677983518 -0.000000000057 -786.054677983531 -0.000000000013 -786.054677984 7 0.7548 5.958732348005e+02 -3.705594757893e+03 1.351360860251e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572672606 LenY= 1572580356 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. 0.7548 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 B C N C C N H H H H C C H H H C H H H C H H H I C H H H C H H H 11 13 14 13 13 14 1 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 13 1 1 1 13 1 1 1 0.00030 0.00009 0.00005 -0.00000 -0.00000 0.00005 -0.00000 0.00000 0.00000 -0.00000 0.22183 -0.03912 0.02355 0.00319 0.00873 -0.03912 0.00319 0.02354 0.00871 -0.03932 0.00587 0.02542 0.00594 0.00000 0.00250 -0.00001 -0.00001 0.00007 0.00250 -0.00001 -0.00001 0.00007 0.43206 0.10240 0.01648 -0.00215 -0.00215 0.01638 -0.00921 0.00088 0.00089 -0.00919 249.37625 -43.97631 105.25541 14.24196 39.00183 -43.97321 14.26071 105.20559 38.95024 -44.19962 26.23925 113.63536 26.56396 0.00039 2.81591 -0.05154 -0.06665 0.30481 2.80544 -0.06564 -0.04938 0.30463 0.15417 0.03654 0.00588 -0.00077 -0.00077 0.00585 -0.00328 0.00032 0.00032 -0.00328 88.98365 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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)|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)|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) 0 2-A -786.054678 0.754779 0. 0.750018 8.224E-9 1.69E-6 14.6158822,-1.5624686,-13.0534136,-1.0838376,2.686757,1.9712866 C01 [X(C9H19B1I1N2)] 3.087679 -0.3005427 1.0328286 -0.000000059 -0.000004677 0.000004637 -0.000000839 0.000005461 0.000001026 -0.000002038 -0.000001804 -0.000003827 0.000001951 -0.000001398 0.000005122 0.000000178 0.000000568 -0.000001734 0.000000437 -0.000001415 -0.000000032 0.000000883 -0.000000363 0.000000671 -0.000000091 0.000000409 -0.000001674 0.000000216 0.000000159 0.000000721 -0.000000378 0.000000700 -0.000000321 0.000000025 -0.000003989 -0.000001353 -0.000000985 0.000001703 -0.000001503 -0.000000563 -0.000000784 0.000001212 -0.000001239 0.000001415 -0.000000362 -0.000000264 -0.000000136 0.000000673 0.000003090 -0.000001478 -0.000000126 0.000000584 0.000000742 -0.000000265 -0.000000650 0.000000999 -0.000000674 0.000000594 0.000000382 -0.000000052 0.000001047 -0.000001051 -0.000000287 0.000000909 0.000000405 0.000001397 0.000000187 0.000002372 0.000000182 -0.000002589 0.000000667 -0.000000753 -0.000001234 0.000000001 -0.000001318 -0.000001913 0.000004298 -0.000002463 0.000002205 -0.000000912 0.000001958 0.000000113 -0.000000345 0.000000513 -0.000000169 -0.000002362 0.000000091 0.000002061 -0.000002365 -0.000002652 -0.000000841 0.000000132 0.000000092 0.000000069 0.000000902 0.000000517 -0.000000697 0.000001766 0.000000585 273.82516999999996 AuxInfo=1/0/N:25,29,4,5,2,1,24,3,6;12,16,20,11/E:(1,2)(3,4)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.4;4.3/rA:32nB4C3NC3C3NHHHHC3CHHHCHHHCHHHICHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s12;s11;s16;s16;s16;s11;s20;s20;s20;s1;s1;s25;s25;s25;s1;s29;s29;s29;/rC:.7918,.3881,.5119;2.4,.3509,.3716;3.2557,1.3804,.4672;4.5543,.9842,.223;4.5029,-.3526,-.0121;3.1752,-.7103,.0994;2.935,2.3253,.6441;5.3942,1.6709,.2407;5.289,-1.0648,-.2405;2.7827,-1.6322,-.052;-3.2721,.506,.7328;-3.3598,1.9018,.2086;-4.4031,2.1753,-.057;-3.0139,2.6424,.947;-2.7553,2.0222,-.7055;-3.4572,-.6171,-.2342;-3.1771,-1.5885,.2031;-4.5145,-.705,-.563;-2.8517,-.4637,-1.1428;-3.4468,.2555,2.1948;-2.9622,1.037,2.8025;-4.5177,.2427,2.4909;-3.0267,-.7187,2.4938;.251,.8069,-1.7506;.2978,1.6336,1.4088;-.8009,1.6878,1.3919;.5998,1.4956,2.4634;.664,2.6218,1.078;.1945,-1.0479,.9371;.4922,-1.3004,1.9716;-.9048,-1.011,.9172;.4904,-1.8886,.2847; Gaussian 16 GINC-BERON208 GRUFOR coments ES64L-G16RevC.02 90 C1[X(C9H19BIN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 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 0 273.82516999999996 AuxInfo=1/0/N:25,29,4,5,2,1,24,3,6;12,16,20,11/E:(1,2)(3,4)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.4;4.3/rA:32nB4C3NC3C3NHHHHC3CHHHCHHHCHHHICHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s12;s11;s16;s16;s16;s11;s20;s20;s20;s1;s1;s25;s25;s25;s1;s29;s29;s29;/rC:.7918,.3881,.5119;2.4,.3509,.3716;3.2557,1.3804,.4672;4.5543,.9842,.223;4.5029,-.3526,-.0121;3.1752,-.7103,.0994;2.935,2.3253,.6441;5.3942,1.6709,.2407;5.289,-1.0648,-.2405;2.7827,-1.6322,-.052;-3.2721,.506,.7328;-3.3598,1.9018,.2086;-4.4031,2.1753,-.057;-3.0139,2.6423,.947;-2.7553,2.0222,-.7055;-3.4572,-.6171,-.2342;-3.1771,-1.5885,.2031;-4.5145,-.705,-.563;-2.8517,-.4637,-1.1428;-3.4468,.2555,2.1948;-2.9622,1.037,2.8025;-4.5177,.2427,2.4909;-3.0267,-.7187,2.4938;.251,.8069,-1.7506;.2978,1.6336,1.4088;-.8009,1.6878,1.3919;.5998,1.4956,2.4634;.664,2.6218,1.078;.1945,-1.0479,.9371;.4922,-1.3004,1.9716;-.9048,-1.011,.9172;.4904,-1.8886,.2847; 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 11 12 14 12 12 14 1 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12 1 1 1 12 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 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 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 0 1 1 1 0 1 1 1 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 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 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "82_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 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 12 14 16 16 16 20 20 20 25 25 25 29 29 29 2 24 25 29 3 6 4 7 5 8 6 9 10 12 16 20 13 14 15 26 17 18 19 21 22 23 26 27 28 30 31 32 1.6148 2.3636 1.6123 1.6123 1.3421 1.3421 1.3795 1.0133 1.3583 1.085 1.3795 1.085 1.0133 1.4935 1.4935 1.4936 1.1107 1.1015 1.1026 2.4508 1.1015 1.1107 1.1026 1.1023 1.1111 1.1023 1.1001 1.1057 1.1045 1.1057 1.1001 1.1045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 24 24 25 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 16 11 11 11 13 13 14 12 11 11 11 17 17 18 11 11 11 21 21 22 1 1 1 26 26 27 14 1 1 1 30 30 31 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 14 16 16 16 16 16 16 20 20 20 20 20 20 25 25 25 25 25 25 26 29 29 29 29 29 29 24 25 29 25 29 29 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 16 20 20 13 14 15 14 15 15 26 17 18 19 18 19 19 21 22 23 22 23 23 26 27 28 27 28 28 25 30 31 32 31 32 32 98.5551 111.7958 111.7951 108.9936 108.993 115.3325 127.6689 127.6717 104.6398 111.5467 121.7305 126.6261 106.1199 122.9613 130.9179 106.1199 130.9182 122.9611 111.5468 121.7314 126.6254 117.9175 119.5657 119.5495 111.6689 111.9992 111.1544 106.8402 106.8482 108.0668 98.2444 111.999 111.6659 111.1572 106.8377 108.0672 106.8506 111.6714 112.057 111.6667 106.5587 108.0318 106.5505 109.6011 110.5141 115.022 107.0709 106.4095 107.8618 157.4744 110.5133 109.6028 115.0212 107.0715 107.8612 106.4095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 24 25 25 29 29 2 2 2 24 24 24 29 29 29 2 2 2 24 24 24 25 25 25 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 16 16 16 20 20 20 12 12 12 20 20 20 12 12 12 16 16 16 11 13 15 12 1 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 14 25 25 25 2 2 2 2 2 2 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 14 14 14 26 26 26 26 3 6 3 6 3 6 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 13 14 15 13 14 15 17 18 19 17 18 19 21 22 23 21 22 23 26 26 26 25 14 14 14 89.0679 -89.0665 -25.4276 156.4381 -156.4376 25.428 173.971 -68.257 54.1588 66.0876 -176.1404 -53.7246 -56.8519 60.9201 -176.6641 68.2595 -173.9673 -54.1544 176.1423 -66.0845 53.7284 -60.9179 56.8553 176.6682 -176.8598 -0.2115 1.614 178.2623 176.8606 0.2083 -1.6132 -178.2655 -1.0277 179.2787 -177.4753 2.8311 0.0013 -179.6641 179.6611 -0.0043 1.0255 177.4775 -179.2758 -2.8239 71.6189 -168.5971 -47.6007 -88.817 30.9671 151.9634 168.5786 -71.6427 47.5799 -30.9823 88.7964 -151.981 -39.2955 80.1699 -160.3783 160.5894 -79.9451 39.5067 54.3764 176.949 -68.389 114.6887 -117.5081 122.5915 7.446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00074 0.00091 0.00094 0.00119 0.00181 0.00220 0.00256 0.00573 0.00724 0.00876 0.00912 0.01107 0.01283 0.01819 0.01998 0.02163 0.03371 0.03634 0.03826 0.03984 0.04130 0.04475 0.04707 0.05218 0.05483 0.05535 0.05596 0.05678 0.05730 0.06131 0.06471 0.07603 0.08535 0.08775 0.09228 0.09873 0.10069 0.10268 0.10551 0.10590 0.10999 0.11368 0.11514 0.11695 0.12078 0.12125 0.13303 0.13664 0.13937 0.14059 0.14293 0.14505 0.15079 0.18073 0.18452 0.18859 0.20412 0.23270 0.23976 0.24539 0.26657 0.30886 0.30966 0.31143 0.31977 0.33061 0.33130 0.33149 0.33262 0.33475 0.33567 0.33751 0.33912 0.34174 0.34251 0.34513 0.34668 0.34818 0.35600 0.36882 0.38474 0.38590 0.43077 0.45157 0.46380 0.47725 0.48225 0.48501 0.60261 Angle between quadratic step and forces= 72.35 degrees. 1 2 0.00048560 0.00000037 0.00000035 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.05151 4.46661 3.04687 3.04688 2.53620 2.53619 2.60689 1.91492 2.56688 2.05040 2.60690 2.05040 1.91492 2.82237 2.82238 2.82242 2.09900 2.08161 2.08360 4.63132 2.08162 2.09899 2.08359 2.08295 2.09974 2.08301 2.07897 2.08950 2.08716 2.08951 2.07897 2.08716 1.72011 1.95120 1.95119 1.90230 1.90229 2.01293 2.22824 2.22829 1.82631 1.94686 2.12460 2.21004 1.85214 2.14608 2.28495 1.85214 2.28495 2.14608 1.94686 2.12461 2.21003 2.05805 2.08682 2.08653 1.94899 1.95475 1.94001 1.86471 1.86485 1.88612 1.71469 1.95475 1.94894 1.94006 1.86467 1.88613 1.86490 1.94903 1.95576 1.94895 1.85980 1.88551 1.85966 1.91290 1.92883 2.00751 1.86874 1.85720 1.88254 2.74845 1.92882 1.91293 2.00750 1.86875 1.88253 1.85720 1.55453 -1.55450 -0.44380 2.73036 -2.73035 0.44380 3.03637 -1.19131 0.94525 1.15345 -3.07423 -0.93767 -0.99225 1.06326 -3.08337 1.19135 -3.03630 -0.94517 3.07426 -1.15339 0.93774 -1.06322 0.99231 3.08344 -3.08679 -0.00369 0.02817 3.11126 3.08680 0.00364 -0.02816 -3.11132 -0.01794 3.12900 -3.09753 0.04941 0.00002 -3.13573 3.13568 -0.00008 0.01790 3.09757 -3.12895 -0.04929 1.24998 -2.94257 -0.83079 -1.55015 0.54048 2.65226 2.94225 -1.25040 0.83043 -0.54074 1.54979 -2.65257 -0.68584 1.39923 -2.79913 2.80281 -1.39531 0.68952 0.94905 3.08834 -1.19361 2.00170 -2.05090 2.13962 0.12996 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00005 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00039 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00003 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00015 0.00012 -0.00004 0.00000 0.00003 -0.00002 0.00003 0.00001 0.00013 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00003 -0.00002 0.00005 -0.00007 0.00001 0.00006 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 -0.00005 0.00005 0.00005 0.00003 0.00009 0.00008 0.00007 0.00009 0.00008 0.00007 -0.00009 -0.00011 -0.00011 -0.00012 -0.00014 -0.00014 -0.00012 -0.00015 -0.00014 -0.00004 0.00002 -0.00002 0.00003 0.00003 0.00004 0.00001 0.00002 0.00003 -0.00004 -0.00003 -0.00010 -0.00002 -0.00000 0.00006 0.00008 0.00001 -0.00000 -0.00001 -0.00002 0.00023 0.00018 0.00021 0.00033 0.00028 0.00030 0.00016 0.00019 0.00017 0.00001 0.00004 0.00002 -0.00178 -0.00191 -0.00181 -0.00166 -0.00178 -0.00168 -0.00017 -0.00024 -0.00021 -0.00057 0.00054 0.00054 0.00053 -0.00000 0.00005 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 0.00000 0.00000 0.00001 -0.00001 0.00039 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00003 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00015 0.00012 -0.00004 0.00000 0.00003 -0.00002 0.00003 0.00001 0.00013 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00003 -0.00002 0.00005 -0.00007 0.00001 0.00006 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 -0.00005 0.00005 0.00005 0.00003 0.00009 0.00008 0.00007 0.00009 0.00008 0.00007 -0.00009 -0.00011 -0.00011 -0.00012 -0.00014 -0.00014 -0.00012 -0.00015 -0.00014 -0.00004 0.00002 -0.00002 0.00003 0.00003 0.00004 0.00001 0.00002 0.00003 -0.00004 -0.00003 -0.00010 -0.00002 -0.00000 0.00006 0.00008 0.00001 -0.00000 -0.00001 -0.00002 0.00023 0.00018 0.00021 0.00033 0.00028 0.00030 0.00016 0.00019 0.00017 0.00001 0.00004 0.00002 -0.00178 -0.00191 -0.00181 -0.00166 -0.00178 -0.00168 -0.00017 -0.00024 -0.00021 -0.00057 0.00054 0.00054 0.00053 3.05151 4.46667 3.04687 3.04687 2.53620 2.53620 2.60690 1.91492 2.56688 2.05040 2.60690 2.05040 1.91492 2.82238 2.82238 2.82243 2.09900 2.08162 2.08359 4.63172 2.08162 2.09900 2.08359 2.08298 2.09974 2.08298 2.07897 2.08951 2.08715 2.08951 2.07897 2.08715 1.72008 1.95121 1.95120 1.90228 1.90228 2.01295 2.22827 2.22827 1.82631 1.94686 2.12461 2.21003 1.85214 2.14608 2.28495 1.85214 2.28495 2.14608 1.94686 2.12461 2.21003 2.05804 2.08666 2.08665 1.94894 1.95476 1.94004 1.86469 1.86488 1.88613 1.71482 1.95476 1.94894 1.94004 1.86469 1.88613 1.86488 1.94900 1.95575 1.94900 1.85973 1.88552 1.85972 1.91291 1.92883 2.00750 1.86874 1.85721 1.88255 2.74838 1.92883 1.91291 2.00750 1.86874 1.88255 1.85721 1.55451 -1.55454 -0.44378 2.73035 -2.73038 0.44375 3.03642 -1.19126 0.94528 1.15354 -3.07415 -0.93760 -0.99216 1.06334 -3.08330 1.19127 -3.03641 -0.94528 3.07415 -1.15353 0.93760 -1.06334 0.99217 3.08330 -3.08682 -0.00367 0.02815 3.11130 3.08683 0.00367 -0.02815 -3.11130 -0.01791 3.12896 -3.09756 0.04931 0.00000 -3.13573 3.13573 0.00000 0.01791 3.09756 -3.12896 -0.04931 1.25022 -2.94240 -0.83058 -1.54982 0.54075 2.65257 2.94241 -1.25021 0.83059 -0.54074 1.54983 -2.65255 -0.68762 1.39732 -2.80094 2.80116 -1.39709 0.68784 0.94888 3.08810 -1.19382 2.00113 -2.05037 2.14017 0.13049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.003332 0.000486 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.150105e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 303 A 289 A 289 500 303 59 58 972.3318485702 32 32 32 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 -0.0258637116 0.000000 1.614788 0.000000 2.656601 1.342101 0.000000 3.820415 2.250376 1.379508 0.000000 3.820429 2.250375 2.188297 1.358333 0.000000 2.656628 1.342096 2.124370 2.188298 1.379510 0.000000 2.891957 2.063635 1.013333 2.144256 3.171723 3.093402 0.000000 4.785571 3.274879 2.170034 1.085022 2.225529 3.257927 2.576566 0.000000 4.785590 3.274876 3.257927 2.225532 1.085023 2.170034 4.220900 2.779666 0.000000 2.892021 2.063639 3.093407 3.171721 2.144251 1.013333 4.021104 4.220897 2.576552 0.000000 4.071557 5.685706 6.591429 7.857553 7.857619 6.591550 6.468816 8.758090 8.758208 6.469069 0.000000 4.429307 5.967194 6.641049 7.967154 8.182475 7.038598 6.324066 8.757148 9.154423 7.091407 1.493532 0.000000 5.523042 7.056490 7.717715 9.040561 9.257873 8.110611 7.373017 9.814790 10.220920 8.132231 2.165520 1.110741 0.000000 4.444519 5.906954 6.413274 7.781457 8.148089 7.089707 5.965024 8.493459 9.170069 7.271230 2.162541 1.101541 1.776529 0.000000 4.090699 5.525414 6.157799 7.441050 7.668178 6.579165 5.855962 8.211741 8.628732 6.667192 2.152888 1.102595 1.777466 1.783938 0.000000 4.429550 5.967489 7.038806 8.182762 7.967568 6.641481 7.091477 9.154678 8.757617 6.324616 1.493541 2.559313 2.953533 3.495093 2.771416 0.000000 4.444638 5.907151 7.089828 8.148306 7.781808 6.413633 7.271215 9.170257 8.493881 5.965510 2.162551 3.495070 3.966975 4.298886 3.747150 1.101547 0.000000 5.523327 7.056851 8.110886 9.258245 9.041075 7.718233 8.132355 10.221263 9.815372 7.373661 2.165488 2.953672 2.926575 3.967008 3.248598 1.110739 1.776505 0.000000 4.091275 5.526048 6.579735 7.668812 7.441783 6.158535 6.667630 8.629349 8.212501 5.856781 2.152927 2.771332 3.248149 3.747220 2.525992 1.102590 1.783943 1.777488 0.000000 4.562365 6.125243 7.012380 8.272668 8.272720 7.012478 6.885941 9.164377 9.164477 6.886138 1.493562 2.581221 3.109769 2.727903 3.465779 2.581016 2.727653 3.109355 3.465717 0.000000 4.445188 5.927316 6.650795 7.946949 8.098155 6.930185 6.410517 8.763207 9.042051 6.948163 2.159068 2.762947 3.398275 2.454035 3.649589 3.493227 3.700902 4.095241 4.222541 1.102252 0.000000 5.668138 7.235873 8.112648 9.380536 9.380310 8.112241 7.955523 10.263975 10.263557 7.954747 2.170660 3.049908 3.199969 3.225410 4.060808 3.047977 3.222518 3.197585 4.059385 1.111134 1.774170 0.000000 4.442268 5.924296 6.926902 8.094968 7.944083 6.648096 6.944731 9.038742 8.760518 6.408224 2.159033 3.492878 4.095919 3.699952 4.221681 2.763698 2.454950 3.399714 3.649781 1.102283 1.783866 1.774101 0.000000 2.363631 3.054482 3.778335 4.737644 4.737659 3.778344 3.904353 5.582551 5.582548 3.904411 4.320819 4.251451 5.138159 4.615738 3.406807 4.251752 4.615911 5.138678 3.407377 5.435389 5.577387 6.406897 5.575440 0.000000 1.612332 2.672184 3.114458 4.466078 4.862816 3.935512 2.831609 5.228723 5.908764 4.355987 3.804264 3.858786 4.953765 3.492527 3.733925 4.675995 4.889896 5.702230 4.563836 4.066828 3.595221 5.127810 4.214637 3.266039 0.000000 2.236078 3.615827 4.171985 5.526273 5.853599 4.819861 3.862983 6.301209 6.879524 5.094086 2.817404 2.827367 3.913130 2.450790 2.886277 3.874598 4.218289 4.830957 3.906347 3.113981 2.661612 4.136481 3.458273 3.428922 1.100145 0.000000 2.252052 2.987799 3.324418 4.573732 4.977773 4.133695 3.074296 5.287485 5.987909 4.569009 4.355016 4.574702 5.643000 4.083293 4.645016 5.310397 5.374637 6.337092 5.362557 4.240917 3.607365 5.268732 4.249233 4.284135 1.105718 1.774014 0.000000 2.307792 2.944444 2.937859 4.306665 4.977202 4.285662 2.331056 4.897001 6.059678 4.884919 4.481982 4.179126 5.211760 3.680232 3.902758 5.403333 5.765948 6.370028 5.178052 4.872875 4.316700 5.874153 5.175366 3.386030 1.104477 1.765421 1.786517 0.000000 1.612338 2.672178 3.935495 4.862824 4.466111 3.114497 4.355941 5.908763 5.228773 2.831683 3.804462 4.675981 5.702228 4.890005 4.563472 3.859134 3.492757 4.954101 3.734524 4.066969 4.218013 5.126916 3.592811 3.266032 2.724675 2.946487 2.993927 3.702260 0.000000 2.252048 2.987801 4.133682 4.977797 4.573785 3.324481 4.568970 5.987914 5.287570 3.074382 4.355168 5.310376 6.337144 5.374732 5.362185 4.574965 4.083453 5.643196 4.645535 4.241023 4.252839 5.267791 3.604649 4.284128 2.993900 3.307195 2.841038 4.026379 1.105720 0.000000 2.236103 3.615831 4.819858 5.853609 5.526301 4.172015 5.094056 6.879530 6.301246 3.863040 2.817698 3.874731 4.831107 4.218565 3.906146 2.827668 2.450919 3.913388 2.886751 3.114209 3.461475 4.135401 2.659668 3.428902 2.946539 2.742208 3.307288 3.960307 1.100142 1.774019 0.000000 2.307788 2.944389 4.285612 4.977170 4.306654 2.937843 4.884846 6.059643 4.897003 2.331077 4.482317 5.403405 6.370090 5.766114 5.177771 4.179676 3.680711 5.212353 3.903513 4.873115 5.178688 5.872885 4.314961 3.386042 3.702254 3.960273 4.026384 4.582873 1.104476 1.786512 1.765418 0.000000 C9H19BIN2(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 0 273.82516999999996 AuxInfo=1/0/N:25,29,4,5,2,1,24,3,6;12,16,20,11/E:(1,2)(3,4)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.4;4.3/rA:32nB4C3NC3C3NHHHHC3CHHHCHHHCHHHICHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s12;s11;s16;s16;s16;s11;s20;s20;s20;s1;s1;s25;s25;s25;s1;s29;s29;s29;/rC:-.4544,.8206,-.0001;-2.0692,.8349,0;-2.8894,.8249,1.0622;-4.2137,.7725,.6792;-4.2137,.7725,-.6791;-2.8895,.8248,-1.0622;-2.533,.8031,2.0105;-5.0331,.745,1.3899;-5.0332,.7449,-1.3897;-2.5332,.8031,-2.0106;3.6135,.6491,.0001;3.6807,-.1181,1.2797;4.6995,-.5209,1.4634;3.423,.5067,2.1495;2.9943,-.9808,1.263;3.6811,-.118,-1.2796;3.4233,.5068,-2.1493;4.7,-.5204,-1.4631;2.9949,-.9809,-1.263;3.9218,2.1105,0;3.5144,2.6125,.8928;5.0155,2.3062,-.0019;3.5113,2.613,-.8911;-.1235,-1.5198,0;.1497,1.436,1.3622;1.2427,1.3107,1.371;-.053,2.5214,1.4204;-.2251,.9711,2.2914;.1496,1.4359,-1.3624;-.0531,2.5214,-1.4206;1.2426,1.3106,-1.3712;-.2253,.971,-2.2915; 0.7653032 0.2871759 0.2442262 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= 302 302 302 302 302 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -786.054677983529 -786.054677984 1 0.7548 5.958732352646e+02 -3.705594757891e+03 1.351360859784e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572672606 LenY= 1572580356 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. 0.7548 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9663 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.72D-14 1.01D-09 XBig12= 1.38D+02 3.46D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.72D-14 1.01D-09 XBig12= 1.32D+01 4.83D-01. 96 vectors produced by pass 2 Test12= 2.72D-14 1.01D-09 XBig12= 2.43D-01 6.99D-02. 96 vectors produced by pass 3 Test12= 2.72D-14 1.01D-09 XBig12= 3.35D-03 7.06D-03. 96 vectors produced by pass 4 Test12= 2.72D-14 1.01D-09 XBig12= 2.96D-05 7.35D-04. 96 vectors produced by pass 5 Test12= 2.72D-14 1.01D-09 XBig12= 2.07D-07 7.12D-05. 96 vectors produced by pass 6 Test12= 2.72D-14 1.01D-09 XBig12= 1.44D-09 5.37D-06. 38 vectors produced by pass 7 Test12= 2.72D-14 1.01D-09 XBig12= 1.02D-11 3.16D-07. 4 vectors produced by pass 8 Test12= 2.72D-14 1.01D-09 XBig12= 8.76D-14 6.72D-08. 3 vectors produced by pass 9 Test12= 2.72D-14 1.01D-09 XBig12= 1.73D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.16D-15 Solved reduced A of dimension 717 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.964 -9.777 144.953 -0.002 -0.003 136.272 170.630 -9.309 166.335 -0.001 -0.003 163.157 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 B C N C C N H H H H C C H H H C H H H C H H H I C H H H C H H H 11 13 14 13 13 14 1 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 13 1 1 1 13 1 1 1 0.00030 0.00009 0.00005 -0.00000 -0.00000 0.00005 -0.00000 0.00000 0.00000 -0.00000 0.22183 -0.03912 0.02355 0.00319 0.00873 -0.03912 0.00319 0.02354 0.00871 -0.03932 0.00587 0.02542 0.00594 0.00000 0.00250 -0.00001 -0.00001 0.00007 0.00250 -0.00001 -0.00001 0.00007 0.43206 0.10240 0.01648 -0.00215 -0.00215 0.01638 -0.00921 0.00088 0.00089 -0.00919 249.37627 -43.97633 105.25530 14.24192 39.00199 -43.97327 14.26069 105.20556 38.95036 -44.19957 26.23924 113.63543 26.56383 0.00039 2.81588 -0.05151 -0.06664 0.30482 2.80547 -0.06566 -0.04941 0.30462 0.15417 0.03654 0.00588 -0.00077 -0.00077 0.00585 -0.00328 0.00032 0.00032 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0.005708 0.005961 -0.000018 -0.003368 -0.005708 0.000014 -0.005966 0.003363 0.000015 0.001056 -0.000020 -0.001045 0.000000 -0.004056 -0.010157 -0.001615 -0.002391 0.004053 0.001614 0.010153 0.002391 0.000000 -0.000000 0.000110 0.000013 -0.000013 -0.000110 0.000000 0.000001 -0.000001 -0.000001 -0.000016 -0.011124 -0.009137 -0.003040 -0.012668 0.011120 0.003040 0.009134 0.012669 -0.000000 0.009568 -0.000013 -0.009562 0.000000 0.000983 0.003244 0.000888 -0.000077 -0.000983 -0.000888 -0.003243 0.000077 0.0387 0.9992 -0.005 2.0E-4 0.005 1.0 0.9993 -0.0387 0.0 -0.0024 -0.0024 0.0048 -0.417 -0.412 0.828 -0.149 -0.147 0.296 -0.139 -0.137 0.276 1 B 11 0.0381 0.9993 0.0 -0.0 -0.0 1.0 0.9993 -0.0381 0.0 -9.0E-4 -8.0E-4 0.0018 -0.127 -0.111 0.238 -0.045 -0.04 0.085 -0.042 -0.037 0.079 2 C 13 0.1416 -0.3726 0.9171 0.0772 0.9278 0.365 0.9869 -0.0191 -0.1602 -6.0E-4 -3.0E-4 0.001 -0.025 -0.013 0.038 -0.009 -0.005 0.013 -0.008 -0.004 0.013 3 N 14 0.0773 -0.3964 0.9148 0.0361 0.9181 0.3947 0.9964 -0.0025 -0.0852 -3.0E-4 -3.0E-4 6.0E-4 -0.044 -0.039 0.083 -0.016 -0.014 0.03 -0.015 -0.013 0.028 4 C 13 -0.0773 0.396 0.915 0.0361 0.9182 -0.3944 0.9964 -0.0025 0.0852 -3.0E-4 -3.0E-4 6.0E-4 -0.044 -0.039 0.083 -0.016 -0.014 0.03 -0.015 -0.013 0.028 5 C 13 -0.1417 0.3725 0.9172 0.0774 0.9278 -0.3649 0.9869 -0.0193 0.1603 -6.0E-4 -3.0E-4 0.001 -0.025 -0.013 0.038 -0.009 -0.005 0.013 -0.008 -0.004 0.013 6 N 14 0.094 0.9655 0.2429 0.301 -0.2601 0.9175 0.949 -0.0132 -0.3151 -6.0E-4 -6.0E-4 0.0011 -0.313 -0.298 0.611 -0.112 -0.106 0.218 -0.104 -0.099 0.204 7 H 1 -0.0216 0.9837 -0.1783 0.1634 0.1795 0.9701 0.9863 -0.0082 -0.1646 -2.0E-4 -2.0E-4 5.0E-4 -0.121 -0.121 0.242 -0.043 -0.043 0.087 -0.04 -0.04 0.081 8 H 1 -0.0232 0.9819 0.1878 -0.1632 -0.189 0.9683 0.9863 -0.0082 0.1646 -2.0E-4 -2.0E-4 5.0E-4 -0.121 -0.121 0.242 -0.043 -0.043 0.086 -0.04 -0.04 0.081 9 H 1 0.0937 0.9658 -0.2417 -0.3011 0.2589 0.9178 0.949 -0.0132 0.3151 -6.0E-4 -6.0E-4 0.0011 -0.313 -0.298 0.611 -0.112 -0.106 0.218 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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) 0 2-A -786.054678 0.754779 0. 0.750018 2.463E-9 1.692E-6 0.2726421 0.2912873 -785.7633907 -785.7624465 -785.8333362 14.6158827,-1.5624699,-13.0534129,-1.0838288,2.6867591,1.9712862 C01 [X(C9H19B1I1N2)] 3.0876791 -0.3005406 1.0328292 0.6028955 -0.0029085 -0.0157277 -0.0130844 0.475643 -0.1110707 0.0420404 -0.1132882 1.0905147 0.6039611 -0.0649828 0.3010565 -0.0542993 0.2872236 0.0367445 0.2404234 0.0390632 0.0169304 -0.4080962 0.1189639 0.0088279 -0.1924134 -0.4098607 -0.130364 -0.0957555 -0.1009876 -0.2146541 0.0251298 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-0.1065469 -0.0284934 0.0789079 -0.0402515 0.0651018 -0.0226588 0.0351104 0.0131281 0.0831843 0.0352605 -0.0552837 0.1214232 -0.0484485 0.0239908 0.0059328 0.0002357 0.0195243 0.0364878 -0.0134295 -0.0578317 0.0704869 0.0648316 -0.0261897 0.0468533 -0.1153909 0.0294384 -0.0292248 0.0798188 0.0211773 -0.1962867 -0.0674303 -0.1046179 0.0167482 0.0208375 -0.0364696 -0.0435427 -0.0453803 0.0196639 0.0815487 0.0125454 0.0744103 -0.0098619 0.0397029 0.0160297 0.0836176 -0.0071692 -0.0623598 0.1573116 -0.012324 0.0347263 0.0008006 -0.0061465 -0.0048959 -0.040158 -0.0022881 0.0144991 0.0455701 -0.0645247 -0.0754544 -0.0694426 -0.0422767 -0.0926768 -0.0421566 -0.0540896 -0.0246078 -0.1887007 -0.0133293 0.1302994 0.0027696 0.0679005 0.0128665 0.0381625 0.0162828 -0.0302969 0.0560914 0.076391 -0.0442994 0.0702207 -0.0985344 0.07232 -0.0141385 0.0314285 0.0210854 -0.6254726 0.0303916 -0.1079463 0.0590173 -0.3465007 0.0848268 -0.2706234 0.0910911 -0.7879845 -0.2411583 0.0741815 0.0305376 0.0652298 -0.1949299 -0.1088601 0.0321557 -0.1396588 -0.2647504 -0.062904 0.031349 0.0288659 0.049297 0.0598497 0.000695 0.0375674 0.0070483 0.0616783 0.0555209 -0.0068315 -0.052301 -0.0017644 0.0488063 -0.0236832 -0.0520134 -0.0050039 -0.2087941 0.00901 -0.0963921 0.0098443 -0.0974552 -0.1448212 0.0277275 0.0236831 0.0610613 0.041587 -0.2524393 -0.0806691 0.0119914 -0.0732181 -0.2713251 0.1027032 0.0188275 0.1331646 -0.1771816 0.0574532 0.0217668 -0.0419886 0.0171581 0.0065304 0.1060444 -0.0448155 0.0874617 -0.168412 -0.0690556 -0.0295608 0.0180192 -0.0492635 0.0691831 -0.000966 0.0195689 -0.0076835 0.0584984 0.0222379 0.0770883 0.0359087 0.0737918 -0.1066626 -0.0811282 0.0467617 -0.1154193 -0.0097825 181.3734957|-2.8016736|136.635474|6.0654407|-1.4513287|143.1796473 -0.000000032 -0.000004644 0.000004670 -0.000000841 0.000005508 0.000001033 -0.000001998 -0.000001837 -0.000003838 0.000001957 -0.000001310 0.000005146 0.000000188 0.000000641 -0.000001732 0.000000355 -0.000001423 -0.000000027 0.000000896 -0.000000402 0.000000674 -0.000000137 0.000000365 -0.000001671 0.000000270 0.000000107 0.000000700 -0.000000389 0.000000665 -0.000000336 0.000000025 -0.000003970 -0.000001422 -0.000001020 0.000001707 -0.000001493 -0.000000548 -0.000000782 0.000001210 -0.000001240 0.000001407 -0.000000368 -0.000000270 -0.000000143 0.000000685 0.000003058 -0.000001470 -0.000000113 0.000000586 0.000000732 -0.000000260 -0.000000637 0.000000999 -0.000000677 0.000000598 0.000000385 -0.000000054 0.000001089 -0.000001057 -0.000000270 0.000000915 0.000000418 0.000001414 0.000000169 0.000002373 0.000000173 -0.000002579 0.000000645 -0.000000739 -0.000001239 -0.000000002 -0.000001331 -0.000001906 0.000004310 -0.000002468 0.000002216 -0.000000911 0.000001959 0.000000111 -0.000000343 0.000000499 -0.000000179 -0.000002393 0.000000100 0.000002067 -0.000002356 -0.000002637 -0.000000844 0.000000136 0.000000082 0.000000050 0.000000901 0.000000518 -0.000000691 0.000001744 0.000000572 273.82516999999996 AuxInfo=1/0/N:25,29,4,5,2,1,24,3,6;12,16,20,11/E:(1,2)(3,4)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.4;4.3/rA:32nB4C3NC3C3NHHHHC3CHHHCHHHCHHHICHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s12;s11;s16;s16;s16;s11;s20;s20;s20;s1;s1;s25;s25;s25;s1;s29;s29;s29;/rC:.7918,.3881,.5119;2.4,.3509,.3716;3.2557,1.3804,.4672;4.5543,.9842,.223;4.5029,-.3526,-.0121;3.1752,-.7103,.0994;2.935,2.3253,.6441;5.3942,1.6709,.2407;5.289,-1.0648,-.2405;2.7827,-1.6322,-.052;-3.2721,.506,.7328;-3.3598,1.9018,.2086;-4.4031,2.1753,-.057;-3.0139,2.6424,.947;-2.7553,2.0222,-.7055;-3.4572,-.6171,-.2342;-3.1771,-1.5885,.2031;-4.5145,-.705,-.563;-2.8517,-.4637,-1.1428;-3.4468,.2555,2.1948;-2.9622,1.037,2.8025;-4.5177,.2427,2.4909;-3.0267,-.7187,2.4938;.251,.8069,-1.7506;.2978,1.6336,1.4088;-.8009,1.6878,1.3919;.5998,1.4956,2.4634;.664,2.6218,1.078;.1945,-1.0479,.9371;.4922,-1.3004,1.9716;-.9048,-1.011,.9172;.4904,-1.8886,.2847; Gaussian 16 20-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C9H19BIN2)] 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 0 273.82516999999996 AuxInfo=1/0/N:25,29,4,5,2,1,24,3,6;12,16,20,11/E:(1,2)(3,4)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.4;4.3/rA:32nB4C3NC3C3NHHHHC3CHHHCHHHCHHHICHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s12;s11;s16;s16;s16;s11;s20;s20;s20;s1;s1;s25;s25;s25;s1;s29;s29;s29;/rC:.7918,.3881,.5119;2.4,.3509,.3716;3.2557,1.3804,.4672;4.5543,.9842,.223;4.5029,-.3526,-.0121;3.1752,-.7103,.0994;2.935,2.3253,.6441;5.3942,1.6709,.2407;5.289,-1.0648,-.2405;2.7827,-1.6322,-.052;-3.2721,.506,.7328;-3.3598,1.9018,.2086;-4.4031,2.1753,-.057;-3.0139,2.6423,.947;-2.7553,2.0222,-.7055;-3.4572,-.6171,-.2342;-3.1771,-1.5885,.2031;-4.5145,-.705,-.563;-2.8517,-.4637,-1.1428;-3.4468,.2555,2.1948;-2.9622,1.037,2.8025;-4.5177,.2427,2.4909;-3.0267,-.7187,2.4938;.251,.8069,-1.7506;.2978,1.6336,1.4088;-.8009,1.6878,1.3919;.5998,1.4956,2.4634;.664,2.6218,1.078;.1945,-1.0479,.9371;.4922,-1.3004,1.9716;-.9048,-1.011,.9172;.4904,-1.8886,.2847; chk=82_tBuI_p.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 11 12 14 12 12 14 1 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12 1 1 1 12 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 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 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 0 1 1 1 0 1 1 1 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 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 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "82_tBuI_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 776 A 688 A 688 1044 776 59 58 972.3318485702 32 32 32 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 -0.0258637116 0.000000 1.614788 0.000000 2.656601 1.342101 0.000000 3.820415 2.250376 1.379508 0.000000 3.820429 2.250375 2.188297 1.358333 0.000000 2.656628 1.342096 2.124370 2.188298 1.379510 0.000000 2.891957 2.063635 1.013333 2.144256 3.171723 3.093402 0.000000 4.785571 3.274879 2.170034 1.085022 2.225529 3.257927 2.576566 0.000000 4.785590 3.274876 3.257927 2.225532 1.085023 2.170034 4.220900 2.779666 0.000000 2.892021 2.063639 3.093407 3.171721 2.144251 1.013333 4.021104 4.220897 2.576552 0.000000 4.071557 5.685706 6.591429 7.857553 7.857619 6.591550 6.468816 8.758090 8.758208 6.469069 0.000000 4.429307 5.967194 6.641049 7.967154 8.182475 7.038598 6.324066 8.757148 9.154423 7.091407 1.493532 0.000000 5.523042 7.056490 7.717715 9.040561 9.257873 8.110611 7.373017 9.814790 10.220920 8.132231 2.165520 1.110741 0.000000 4.444519 5.906954 6.413274 7.781457 8.148089 7.089707 5.965024 8.493459 9.170069 7.271230 2.162541 1.101541 1.776529 0.000000 4.090699 5.525414 6.157799 7.441050 7.668178 6.579165 5.855962 8.211741 8.628732 6.667192 2.152888 1.102595 1.777466 1.783938 0.000000 4.429550 5.967489 7.038806 8.182762 7.967568 6.641481 7.091477 9.154678 8.757617 6.324616 1.493541 2.559313 2.953533 3.495093 2.771416 0.000000 4.444638 5.907151 7.089828 8.148306 7.781808 6.413633 7.271215 9.170257 8.493881 5.965510 2.162551 3.495070 3.966975 4.298886 3.747150 1.101547 0.000000 5.523327 7.056851 8.110886 9.258245 9.041075 7.718233 8.132355 10.221263 9.815372 7.373661 2.165488 2.953672 2.926575 3.967008 3.248598 1.110739 1.776505 0.000000 4.091275 5.526048 6.579735 7.668812 7.441783 6.158535 6.667630 8.629349 8.212501 5.856781 2.152927 2.771332 3.248149 3.747220 2.525992 1.102590 1.783943 1.777488 0.000000 4.562365 6.125243 7.012380 8.272668 8.272720 7.012478 6.885941 9.164377 9.164477 6.886138 1.493562 2.581221 3.109769 2.727903 3.465779 2.581016 2.727653 3.109355 3.465717 0.000000 4.445188 5.927316 6.650795 7.946949 8.098155 6.930185 6.410517 8.763207 9.042051 6.948163 2.159068 2.762947 3.398275 2.454035 3.649589 3.493227 3.700902 4.095241 4.222541 1.102252 0.000000 5.668138 7.235873 8.112648 9.380536 9.380310 8.112241 7.955523 10.263975 10.263557 7.954747 2.170660 3.049908 3.199969 3.225410 4.060808 3.047977 3.222518 3.197585 4.059385 1.111134 1.774170 0.000000 4.442268 5.924296 6.926902 8.094968 7.944083 6.648096 6.944731 9.038742 8.760518 6.408224 2.159033 3.492878 4.095919 3.699952 4.221681 2.763698 2.454950 3.399714 3.649781 1.102283 1.783866 1.774101 0.000000 2.363631 3.054482 3.778335 4.737644 4.737659 3.778344 3.904353 5.582551 5.582548 3.904411 4.320819 4.251451 5.138159 4.615738 3.406807 4.251752 4.615911 5.138678 3.407377 5.435389 5.577387 6.406897 5.575440 0.000000 1.612332 2.672184 3.114458 4.466078 4.862816 3.935512 2.831609 5.228723 5.908764 4.355987 3.804264 3.858786 4.953765 3.492527 3.733925 4.675995 4.889896 5.702230 4.563836 4.066828 3.595221 5.127810 4.214637 3.266039 0.000000 2.236078 3.615827 4.171985 5.526273 5.853599 4.819861 3.862983 6.301209 6.879524 5.094086 2.817404 2.827367 3.913130 2.450790 2.886277 3.874598 4.218289 4.830957 3.906347 3.113981 2.661612 4.136481 3.458273 3.428922 1.100145 0.000000 2.252052 2.987799 3.324418 4.573732 4.977773 4.133695 3.074296 5.287485 5.987909 4.569009 4.355016 4.574702 5.643000 4.083293 4.645016 5.310397 5.374637 6.337092 5.362557 4.240917 3.607365 5.268732 4.249233 4.284135 1.105718 1.774014 0.000000 2.307792 2.944444 2.937859 4.306665 4.977202 4.285662 2.331056 4.897001 6.059678 4.884919 4.481982 4.179126 5.211760 3.680232 3.902758 5.403333 5.765948 6.370028 5.178052 4.872875 4.316700 5.874153 5.175366 3.386030 1.104477 1.765421 1.786517 0.000000 1.612338 2.672178 3.935495 4.862824 4.466111 3.114497 4.355941 5.908763 5.228773 2.831683 3.804462 4.675981 5.702228 4.890005 4.563472 3.859134 3.492757 4.954101 3.734524 4.066969 4.218013 5.126916 3.592811 3.266032 2.724675 2.946487 2.993927 3.702260 0.000000 2.252048 2.987801 4.133682 4.977797 4.573785 3.324481 4.568970 5.987914 5.287570 3.074382 4.355168 5.310376 6.337144 5.374732 5.362185 4.574965 4.083453 5.643196 4.645535 4.241023 4.252839 5.267791 3.604649 4.284128 2.993900 3.307195 2.841038 4.026379 1.105720 0.000000 2.236103 3.615831 4.819858 5.853609 5.526301 4.172015 5.094056 6.879530 6.301246 3.863040 2.817698 3.874731 4.831107 4.218565 3.906146 2.827668 2.450919 3.913388 2.886751 3.114209 3.461475 4.135401 2.659668 3.428902 2.946539 2.742208 3.307288 3.960307 1.100142 1.774019 0.000000 2.307788 2.944389 4.285612 4.977170 4.306654 2.937843 4.884846 6.059643 4.897003 2.331077 4.482317 5.403405 6.370090 5.766114 5.177771 4.179676 3.680711 5.212353 3.903513 4.873115 5.178688 5.872885 4.314961 3.386042 3.702254 3.960273 4.026384 4.582873 1.104476 1.786512 1.765418 0.000000 C9H19BIN2(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 0 273.82516999999996 AuxInfo=1/0/N:25,29,4,5,2,1,24,3,6;12,16,20,11/E:(1,2)(3,4)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.4;4.3/rA:32nB4C3NC3C3NHHHHC3CHHHCHHHCHHHICHHHCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s12;s11;s16;s16;s16;s11;s20;s20;s20;s1;s1;s25;s25;s25;s1;s29;s29;s29;/rC:-.4544,.8206,-.0001;-2.0692,.8349,0;-2.8894,.8249,1.0622;-4.2137,.7725,.6792;-4.2137,.7725,-.6791;-2.8895,.8248,-1.0622;-2.533,.8031,2.0105;-5.0331,.745,1.3899;-5.0332,.7449,-1.3897;-2.5332,.8031,-2.0106;3.6135,.6491,.0001;3.6807,-.1181,1.2797;4.6995,-.5209,1.4634;3.423,.5067,2.1495;2.9943,-.9808,1.263;3.6811,-.118,-1.2796;3.4233,.5068,-2.1493;4.7,-.5204,-1.4631;2.9949,-.9809,-1.263;3.9218,2.1105,0;3.5144,2.6125,.8928;5.0155,2.3062,-.0019;3.5113,2.613,-.8911;-.1235,-1.5198,0;.1497,1.436,1.3622;1.2427,1.3107,1.371;-.053,2.5214,1.4204;-.2251,.9711,2.2914;.1496,1.4359,-1.3624;-.0531,2.5214,-1.4206;1.2426,1.3106,-1.3712;-.2253,.971,-2.2915; 0.7653032 0.2871759 0.2442262 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= 770 770 770 770 770 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -786.337640799555 -786.462002110735 -0.124361311179 -786.591487670705 -0.129485559970 -786.591740613759 -0.000252943054 -786.591786373095 -0.000045759336 -786.591791425601 -0.000005052506 -786.591791761382 -0.000000335781 -786.591791801523 -0.000000040141 -786.591791807900 -0.000000006377 -786.591791808765 -0.000000000865 -786.591791808941 -0.000000000176 -786.591791808955 -0.000000000014 -786.591791809 12 0.7550 5.993599102998e+02 -3.709933790554e+03 1.351676103586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571642836 LenY= 1571039884 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 B C N C C N H H H H C C H H H C H H H C H H H I C H H H C H H H 11 13 14 13 13 14 1 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 13 1 1 1 13 1 1 1 0.00014 0.00007 0.00004 -0.00000 -0.00000 0.00004 -0.00000 0.00000 0.00000 -0.00000 0.09626 -0.02723 0.02546 0.00336 0.00933 -0.02723 0.00336 0.02544 0.00932 -0.02760 0.00621 0.02737 0.00629 0.00000 0.00186 -0.00003 -0.00002 0.00008 0.00185 -0.00002 -0.00003 0.00008 0.20122 0.07526 0.01180 -0.00381 -0.00381 0.01171 -0.01228 0.00103 0.00104 -0.01226 108.21033 -30.61604 113.78340 14.99837 41.69566 -30.61336 15.01753 113.73216 41.63973 -31.02209 27.75181 122.32844 28.10069 0.00107 2.08877 -0.12625 -0.07523 0.34202 2.08061 -0.07433 -0.12460 0.34172 0.07180 0.02685 0.00421 -0.00136 -0.00136 0.00418 -0.00438 0.00037 0.00037 -0.00437 38.61214 -10.92456 40.60075 5.35179 14.87805 -10.92361 5.35863 40.58246 14.85809 -11.06945 9.90254 43.64983 10.02702 0.00038 0.74533 -0.04505 -0.02685 0.12204 0.74241 -0.02652 -0.04446 0.12194 0.06712 0.02510 0.00394 -0.00127 -0.00127 0.00391 -0.00410 0.00034 0.00035 -0.00409 36.09508 -10.21241 37.95406 5.00292 13.90818 -10.21152 5.00931 37.93696 13.88952 -10.34785 9.25701 40.80438 9.37338 0.00036 0.69674 -0.04211 -0.02510 0.11409 0.69402 -0.02479 -0.04156 0.11399 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 0.004778 0.001770 0.000918 0.000613 0.000613 0.000918 0.000981 0.000436 0.000436 0.000981 1.095033 -0.005087 -0.002734 -0.007148 -0.007842 -0.005092 -0.007149 -0.002732 -0.007844 -0.003392 -0.008027 0.001080 -0.008046 0.002242 0.008633 0.007958 0.001873 0.001822 0.008618 0.001873 0.007949 0.001822 -0.002409 -0.000952 -0.000357 -0.000297 -0.000297 -0.000357 -0.000588 -0.000227 -0.000227 -0.000588 -0.538554 -0.003989 -0.001426 -0.009091 0.006759 -0.003987 -0.009089 -0.001429 0.006758 0.014368 0.013159 0.007426 0.013181 -0.000308 -0.004833 -0.006886 -0.000413 -0.001769 -0.004826 -0.000414 -0.006881 -0.001768 -0.002369 -0.000818 -0.000561 -0.000316 -0.000316 -0.000561 -0.000393 -0.000209 -0.000209 -0.000393 -0.556479 0.009077 0.004159 0.016239 0.001083 0.009080 0.016238 0.004161 0.001086 -0.010976 -0.005132 -0.008506 -0.005135 -0.001934 -0.003800 -0.001072 -0.001460 -0.000053 -0.003792 -0.001460 -0.001068 -0.000054 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 -0.000260 -0.000098 -0.000004 0.000002 0.000002 -0.000004 -0.000022 -0.000005 -0.000005 -0.000022 -0.179200 -0.002254 -0.005712 0.000578 0.003450 -0.002252 0.000578 -0.005711 0.003442 0.010645 0.000563 0.009544 0.000534 0.002565 -0.002762 -0.004701 -0.002101 -0.000329 -0.002760 -0.002100 -0.004696 -0.000328 0.000000 0.000000 -0.000242 -0.000079 0.000079 0.000242 -0.000506 -0.000111 0.000111 0.000506 0.000209 0.006450 0.005941 -0.000173 -0.003911 -0.006450 0.000169 -0.005946 0.003907 0.000016 0.001325 -0.000020 -0.001314 0.000000 -0.004058 -0.010101 -0.001619 -0.002356 0.004055 0.001619 0.010097 0.002356 0.000000 -0.000000 0.000128 0.000016 -0.000016 -0.000128 -0.000000 0.000001 -0.000001 0.000000 -0.000016 -0.011668 -0.008688 -0.002899 -0.012290 0.011664 0.002899 0.008686 0.012292 -0.000001 0.009485 -0.000010 -0.009478 0.000000 0.000979 0.003202 0.000870 -0.000096 -0.000979 -0.000870 -0.003201 0.000096 0.036 0.9993 -0.0035 1.0E-4 0.0035 1.0 0.9994 -0.036 0.0 -0.0024 -0.0024 0.0048 -0.414 -0.406 0.82 -0.148 -0.145 0.293 -0.138 -0.135 0.273 1 B 11 0.036 0.9994 0.0 -0.0 -0.0 1.0 0.9994 -0.036 0.0 -0.001 -8.0E-4 0.0018 -0.128 -0.11 0.238 -0.046 -0.039 0.085 -0.043 -0.037 0.079 2 C 13 0.1388 -0.3917 0.9096 0.0789 0.9199 0.3841 0.9872 -0.0185 -0.1586 -7.0E-4 -3.0E-4 0.001 -0.025 -0.012 0.037 -0.009 -0.004 0.013 -0.008 -0.004 0.012 3 N 14 0.0758 -0.4371 0.8962 0.036 0.8994 0.4356 0.9965 8.0E-4 -0.0839 -3.0E-4 -3.0E-4 6.0E-4 -0.044 -0.039 0.083 -0.016 -0.014 0.03 -0.015 -0.013 0.028 4 C 13 -0.0758 0.4369 0.8963 0.0361 0.8995 -0.4354 0.9965 7.0E-4 0.084 -3.0E-4 -3.0E-4 6.0E-4 -0.044 -0.039 0.083 -0.016 -0.014 0.03 -0.015 -0.013 0.028 5 C 13 -0.1389 0.3915 0.9096 0.0792 0.92 -0.3838 0.9871 -0.0187 0.1588 -7.0E-4 -3.0E-4 0.001 -0.025 -0.012 0.037 -0.009 -0.004 0.013 -0.008 -0.004 0.012 6 N 14 0.0796 0.9755 0.205 0.3018 -0.2196 0.9277 0.95 -0.012 -0.3119 -6.0E-4 -6.0E-4 0.0011 -0.315 -0.297 0.612 -0.112 -0.106 0.218 -0.105 -0.099 0.204 7 H 1 -0.0528 0.9326 -0.3571 0.1562 0.3609 0.9194 0.9863 -0.0073 -0.1648 -2.0E-4 -2.0E-4 5.0E-4 -0.121 -0.121 0.242 -0.043 -0.043 0.087 -0.04 -0.04 0.081 8 H 1 -0.0543 0.9292 0.3657 -0.1557 -0.3696 0.916 0.9863 -0.0072 0.1647 -2.0E-4 -2.0E-4 5.0E-4 -0.121 -0.121 0.242 -0.043 -0.043 0.087 -0.04 -0.04 0.081 9 H 1 0.0793 0.9758 -0.204 -0.3019 0.2185 0.9279 0.95 -0.012 0.3119 -6.0E-4 -6.0E-4 0.0011 -0.315 -0.297 0.612 -0.112 -0.106 0.218 -0.105 -0.099 0.204 10 H 1 0.1078 0.9942 -0.0044 3.0E-4 0.0043 1.0 0.9942 -0.1078 1.0E-4 -0.558 -0.5565 1.1145 -74.876 -74.674 149.55 -26.717 -26.646 53.363 -24.976 -24.909 49.884 11 C 13 -0.2819 0.7903 0.544 0.9174 0.388 -0.0883 0.2809 -0.4742 0.8344 -0.0112 -0.0067 0.0179 -1.505 -0.894 2.399 -0.537 -0.319 0.856 -0.502 -0.298 0.8 12 C 13 0.4624 0.816 0.3469 0.7747 -0.1815 -0.6058 0.4313 -0.5489 0.716 -0.0084 -0.006 0.0144 -4.459 -3.223 7.682 -1.591 -1.15 2.741 -1.487 -1.075 2.562 13 H 1 -0.2254 0.9683 0.1073 0.9742 0.2229 0.035 -0.01 -0.1125 0.9936 -0.0095 -0.007 0.0166 -5.094 -3.747 8.84 -1.818 -1.337 3.154 -1.699 -1.25 2.949 14 H 1 0.7289 0.3051 0.6129 0.6553 -0.5702 -0.4955 0.1983 0.7628 -0.6155 -0.0097 -0.0079 0.0176 -5.169 -4.208 9.376 -1.844 -1.501 3.346 -1.724 -1.404 3.128 15 H 1 -0.2826 0.7901 -0.544 0.9172 0.3886 0.0879 -0.2808 0.4741 0.8345 -0.0112 -0.0067 0.0179 -1.505 -0.894 2.399 -0.537 -0.319 0.856 -0.502 -0.298 0.8 16 C 13 -0.2259 0.9682 -0.1074 0.9741 0.2234 -0.0349 0.0098 0.1125 0.9936 -0.0095 -0.007 0.0166 -5.093 -3.747 8.84 -1.817 -1.337 3.154 -1.699 -1.25 2.949 17 H 1 0.4623 0.8161 -0.3467 0.7746 -0.1815 0.6058 -0.4315 0.5487 0.7161 -0.0084 -0.006 0.0144 -4.458 -3.225 7.682 -1.591 -1.151 2.741 -1.487 -1.076 2.563 18 H 1 0.7286 0.3057 -0.613 0.6557 -0.5699 0.4952 0.1979 0.7628 0.6156 -0.0097 -0.0079 0.0176 -5.168 -4.207 9.375 -1.844 -1.501 3.345 -1.724 -1.403 3.127 19 H 1 -0.0054 0.0023 1.0 0.9057 -0.4239 0.0059 0.4239 0.9057 2.0E-4 -0.011 -0.0084 0.0194 -1.473 -1.124 2.597 -0.526 -0.401 0.927 -0.491 -0.375 0.866 20 C 13 -0.5095 -0.3184 0.7994 0.8595 -0.2326 0.4552 0.0411 0.919 0.3922 -0.0098 -0.0075 0.0172 -5.205 -3.989 9.194 -1.857 -1.424 3.281 -1.736 -1.331 3.067 21 H 1 0.0036 -0.0016 1.0 0.811 -0.585 -0.0039 0.585 0.811 -9.0E-4 -0.0085 -0.0058 0.0143 -4.538 -3.097 7.635 -1.619 -1.105 2.724 -1.514 -1.033 2.547 22 H 1 0.5135 0.3175 0.7972 0.8572 -0.2328 -0.4594 0.0397 0.9192 -0.3917 -0.0098 -0.0075 0.0172 -5.205 -3.995 9.2 -1.857 -1.425 3.283 -1.736 -1.332 3.069 23 H 1 -0.0012 0.0019 1.0 -0.5267 0.85 -0.0023 0.85 0.5267 0.0 -0.0019 -0.0019 0.0038 -0.208 -0.204 0.412 -0.074 -0.073 0.147 -0.069 -0.068 0.137 24 I 127 0.0798 0.9307 -0.3569 0.3296 0.3132 0.8906 0.9407 -0.1886 -0.2818 -0.0054 -0.005 0.0104 -0.731 -0.665 1.396 -0.261 -0.237 0.498 -0.244 -0.222 0.466 25 C 13 0.104 0.9553 -0.2769 0.5723 0.1702 0.8022 0.8134 -0.2419 -0.529 -0.0083 -0.0076 0.0159 -4.442 -4.054 8.497 -1.585 -1.447 3.032 -1.482 -1.352 2.834 26 H 1 0.3632 -0.0276 0.9313 0.4542 0.878 -0.1511 0.8135 -0.4779 -0.3315 -0.0021 -0.0016 0.0038 -1.13 -0.88 2.01 -0.403 -0.314 0.717 -0.377 -0.293 0.67 27 H 1 0.3739 0.7844 0.4949 0.4178 -0.6188 0.6653 0.8281 -0.042 -0.559 -0.002 -0.0014 0.0034 -1.06 -0.77 1.83 -0.378 -0.275 0.653 -0.353 -0.257 0.61 28 H 1 0.0796 0.9306 0.3572 -0.3299 -0.3136 0.8904 0.9407 -0.1888 0.282 -0.0054 -0.005 0.0104 -0.73 -0.664 1.394 -0.26 -0.237 0.497 -0.243 -0.222 0.465 29 C 13 -0.3628 0.0285 0.9314 0.4544 0.8781 0.1501 0.8136 -0.4777 0.3315 -0.0021 -0.0016 0.0038 -1.129 -0.88 2.009 -0.403 -0.314 0.717 -0.377 -0.293 0.67 30 H 1 0.103 0.955 0.2781 -0.5726 -0.1717 0.8016 0.8133 -0.2419 0.5292 -0.0083 -0.0076 0.0159 -4.439 -4.052 8.491 -1.584 -1.446 3.03 -1.481 -1.352 2.832 31 H 1 PT8032S 2024-09-20T01:27:32.000 -14.53340 -14.53339 -10.38236 -10.36720 -10.36645 -10.27131 -10.26057 -10.25393 -10.25393 -10.23599 -10.23599 -6.89215 -6.82781 -4.90802 -4.90230 -4.90211 -1.94277 -1.94109 -1.94092 -1.93597 -1.93597 -1.18681 -1.04993 -0.90983 -0.88477 -0.79596 -0.78873 -0.76993 -0.76596 -0.76268 -0.74150 -0.72101 -0.69134 -0.62076 -0.60836 -0.58788 -0.57658 -0.56561 -0.55794 -0.51805 -0.50906 -0.50689 -0.48036 -0.47460 -0.45449 -0.45382 -0.44984 -0.44376 -0.43408 -0.42829 -0.40816 -0.40683 -0.39667 -0.37436 -0.37418 -0.31516 -0.28784 -0.28752 -0.23035 0.03596 0.05866 0.07870 0.10609 0.11581 0.12813 0.13233 0.13688 0.14580 0.15649 0.16494 0.16743 0.17707 0.17994 0.19001 0.20319 0.20475 0.20976 0.21020 0.21533 0.22212 0.22633 0.23431 0.23567 0.23683 0.24012 0.25015 0.25608 0.25841 0.26084 0.26448 0.26549 0.27220 0.27476 0.28051 0.28689 0.29204 0.30378 0.31283 0.31876 0.32821 0.33149 0.34333 0.35315 0.36071 0.36638 0.37795 0.38065 0.39820 0.39882 0.40657 0.40931 0.41324 0.42552 0.43117 0.43748 0.43887 0.45196 0.45667 0.45922 0.46909 0.47071 0.47301 0.47602 0.48591 0.49151 0.50095 0.50138 0.50788 0.51177 0.52051 0.52569 0.52784 0.53054 0.53532 0.54258 0.54326 0.54682 0.54992 0.55828 0.56565 0.56733 0.57207 0.57890 0.58015 0.58624 0.58834 0.60558 0.61081 0.62468 0.62746 0.63717 0.64021 0.65478 0.66029 0.66210 0.67975 0.68137 0.70068 0.70444 0.70600 0.70802 0.71718 0.71880 0.73260 0.74147 0.74530 0.75305 0.76658 0.76749 0.78177 0.79385 0.79932 0.80438 0.82297 0.83493 0.85654 0.86082 0.86365 0.88503 0.89362 0.89451 0.89713 0.91632 0.91985 0.93200 0.93222 0.94276 0.96107 0.97368 0.97847 0.98234 0.99956 1.00637 1.00695 1.01285 1.01950 1.01988 1.02315 1.03203 1.04378 1.04832 1.04983 1.06864 1.06874 1.07080 1.07578 1.08405 1.08472 1.09424 1.09799 1.09910 1.11803 1.12340 1.13058 1.13601 1.15287 1.15800 1.16451 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-BERON208 GRUFOR 2024-09-20T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-786.5917918 S2=0.754981 S2-1=0. 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