Gaussian 16 GINC-BERON01 GRUFOR coments ES64L-G16RevC.02 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 52 53 281 (5D, 7F) def2SVP 87 87 C1[X(C8H17BN5)] C1[X(C8H17BN5)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 176.93009999999998 0 2 AuxInfo=1/0/N:3,4,24,25,1,23,2,5,26,28;12,15,19,11/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3;/rA:31nC3NC3C3NHHHHHNCHHCHHHCHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s10s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s1;;s24;s23s24;s26;s23s25;s28;s24;s25;/rC:.5678,1.4143,-.0854;.1236,2.2112,.9832;-.873,3.0718,.5384;-1.1199,2.7949,-.7596;-.2163,1.8228,-1.1778;.7264,2.4291,1.764;-1.333,3.81,1.189;-1.8576,3.2249,-1.4309;-.4394,1.168,-1.9164;-1.9656,-.5812,-1.5452;-2.0974,-1.8431,.1731;-1.5604,-1.5367,-1.1298;-.4639,-1.4452,-1.0885;-1.8124,-2.3379,-1.8423;-3.5276,-2.0191,.1453;-3.8017,-2.804,-.5769;-3.8938,-2.3313,1.1358;-4.077,-1.0907,-.1404;-1.6803,-.895,1.1792;-2.0571,-1.2041,2.167;-.583,-.8491,1.225;-2.0414,.1414,.9824;1.5456,.267,-.0316;2.7554,-1.5693,.81;3.045,-1.4261,-.6914;2.1417,-.2969,1.1583;1.7138,-.2381,2.0725;1.9917,-.5341,-1.1522;2.0882,-.1687,-2.0898;2.9567,-2.4048,1.4474;3.8319,-1.8743,-1.2613; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=86_TMA_a.log chk=86_TMA_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 14 12 12 14 1 1 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 11 12 12 14 1 14 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 3 0 0 2 1 2 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 (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 2 2 3 3 4 4 5 9 10 11 11 11 12 12 15 15 15 19 19 19 23 23 24 24 24 25 25 26 28 2 5 23 3 6 4 7 5 8 9 10 12 12 15 19 13 14 16 17 18 20 21 22 26 28 25 26 30 28 31 27 29 1.4051 1.4053 1.5084 1.3899 1.0101 1.3501 1.0862 1.3915 1.0862 1.012 2.3509 1.1179 1.4421 1.4412 1.444 1.1011 1.1014 1.1013 1.1012 1.116 1.1014 1.0992 1.115 1.4453 1.448 1.5357 1.4549 1.07 1.4551 1.07 1.0112 1.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 5 9 12 12 15 10 10 10 11 11 13 11 11 11 16 16 17 11 11 11 20 20 21 1 1 26 25 25 26 24 24 28 23 23 24 23 23 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 5 23 23 3 6 6 4 7 7 5 8 8 4 9 9 10 12 15 19 19 11 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 26 28 28 26 30 30 28 31 31 24 27 27 25 29 29 104.4737 127.526 127.6274 109.5387 121.4369 122.7947 108.1701 122.1984 129.629 108.268 129.5863 122.1338 109.3783 120.1506 121.8859 120.6135 117.3416 112.2133 112.4844 112.3514 112.4747 107.6908 107.3615 110.7725 110.1629 108.214 110.283 110.3189 113.0698 107.7615 107.608 107.6056 109.9871 110.1684 113.1874 108.4153 107.9579 106.9661 126.4063 126.3627 107.1088 103.4157 128.2921 128.2921 103.3123 128.3438 128.3438 108.5485 123.1643 116.4772 108.4841 123.1758 116.5061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 23 23 2 2 23 23 2 2 5 5 1 1 6 6 2 2 7 7 3 3 8 8 1 4 5 9 9 9 15 15 15 19 19 19 12 12 12 19 19 19 12 12 12 15 15 15 1 1 28 28 1 1 26 26 26 26 30 30 25 25 30 30 24 24 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 2 2 2 2 5 5 5 5 23 23 23 23 3 3 3 3 4 4 4 4 5 5 5 5 9 9 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 26 26 26 26 28 28 28 28 25 25 25 25 26 26 26 26 28 28 28 28 3 6 3 6 4 9 4 9 26 28 26 28 4 7 4 7 5 8 5 8 1 9 1 9 10 10 12 11 13 14 10 13 14 10 13 14 16 17 18 16 17 18 20 21 22 20 21 22 24 27 24 27 25 29 25 29 28 31 28 31 23 27 23 27 23 29 23 29 -0.7698 -153.71 -174.1359 32.9239 -1.8273 -150.2424 171.5298 23.1146 4.8942 -179.6502 -166.9865 8.4692 3.1526 -177.3624 155.6534 -24.8617 -4.2447 177.0089 176.3211 -2.4252 3.8356 151.6011 -177.3053 -29.5399 71.792 -72.6241 -87.6023 116.553 -5.7784 -122.1036 61.5893 -177.8372 -58.1408 -66.26 54.3134 174.0098 56.488 175.4121 -64.0387 -175.5921 -56.6681 63.8812 -176.2536 -56.8013 62.9025 55.97 175.4223 -64.8739 166.2782 24.9213 -9.8941 -151.2509 173.4743 32.144 -10.3513 -151.6816 -30.0932 149.9068 149.9068 -30.0932 24.7946 169.0622 -155.2054 -10.9378 25.0454 169.2842 -154.9546 -10.7158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 295 A 281 A 469 295 892.7215491830 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 71 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00070 0.00275 0.00350 0.00395 0.00525 0.00768 0.00891 0.01060 0.01137 0.01205 0.01348 0.01383 0.01664 0.01783 0.02077 0.02273 0.02355 0.02817 0.02972 0.03504 0.03626 0.04649 0.06555 0.06984 0.07266 0.07295 0.07551 0.07568 0.08484 0.10422 0.11861 0.11964 0.12900 0.13766 0.14707 0.15706 0.15801 0.15940 0.15965 0.16001 0.16004 0.16015 0.16042 0.16049 0.16200 0.16283 0.18006 0.18384 0.21997 0.22283 0.22816 0.23120 0.24255 0.26879 0.31553 0.31971 0.32038 0.32542 0.33522 0.33532 0.33548 0.33571 0.33768 0.34061 0.34412 0.34927 0.35261 0.35276 0.36988 0.37229 0.37282 0.37973 0.38523 0.39392 0.39693 0.40077 0.41705 0.45301 0.45770 0.45817 0.45870 0.46055 0.47281 0.52603 0.53364 0.67746 -2.61724102e-10 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 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 2.66491 2.66409 2.85496 2.63472 1.91158 2.54688 2.05313 2.63603 2.05304 1.91477 4.82271 2.10957 2.72445 2.72220 2.72831 2.07859 2.08075 2.08096 2.08098 2.10996 2.08168 2.07735 2.10516 2.73617 2.73382 2.55852 2.63363 2.05501 2.63179 2.05511 1.90434 1.90379 1.83214 2.22241 2.22005 1.90060 2.09923 2.11066 1.89397 2.12911 2.26000 1.89452 2.25965 2.12882 1.90001 2.08613 2.10448 2.11828 2.59439 1.96342 1.96073 1.95745 1.97147 1.86921 1.87929 1.93078 1.92279 1.88728 1.92663 1.92502 1.97314 1.88122 1.87869 1.87590 1.92362 1.92138 1.97412 1.89393 1.88296 1.86523 2.23514 2.24157 1.80487 1.90583 2.23982 2.13752 1.90714 2.23864 2.13736 1.90304 2.25941 2.11474 1.90377 2.26201 2.11567 -0.02763 -2.57565 -3.03596 0.69920 -0.02164 -2.53884 2.98694 0.46973 0.16682 -3.04573 -2.81292 0.25771 0.06862 -3.08714 2.61206 -0.54369 -0.08161 3.08150 3.07555 -0.04453 0.06478 2.57427 -3.09639 -0.58690 0.58610 -1.85766 -0.05380 1.20675 -0.92329 -2.94944 1.13521 -3.05290 -0.96713 -1.09351 1.00157 3.08734 0.99056 3.06760 -1.11488 -3.06218 -0.98514 1.11557 -3.00770 -0.91912 1.16606 1.04361 3.13219 -1.06582 3.06913 0.04609 -0.01533 -3.03838 -3.07221 0.13323 0.01197 -3.06578 -0.00566 3.12515 -3.14126 -0.01045 0.01353 3.04820 -3.13364 -0.09897 -0.00438 3.07970 -3.13594 -0.05186 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00004 -0.00838 -0.00002 -0.00002 -0.00001 0.00004 0.00003 -0.00002 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00005 0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00004 0.00005 0.00015 0.00005 -0.00001 -0.00002 0.00003 -0.00000 0.00003 -0.00003 -0.00000 0.00003 -0.00003 -0.00122 0.00293 -0.00002 -0.00010 -0.00010 -0.00011 -0.00033 0.00025 0.00005 0.00005 0.00009 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00005 -0.00005 0.00002 0.00005 0.00002 0.00014 -0.00014 -0.00000 -0.00000 0.00006 -0.00006 -0.00001 0.00005 -0.00003 0.00001 0.00016 -0.00008 0.00001 0.00004 -0.00010 0.00021 -0.00017 0.00104 0.00066 -0.00018 -0.00017 -0.00100 -0.00100 -0.00024 -0.00024 0.00076 0.00076 -0.00017 0.00011 0.00025 0.00053 0.00006 0.00006 -0.00025 -0.00025 0.00008 0.00010 0.00008 0.00010 0.00151 0.00151 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1.91158 2.54688 2.05313 2.63603 2.05304 1.91477 4.82381 2.10957 2.72445 2.72220 2.72830 2.07859 2.08075 2.08096 2.08098 2.10996 2.08168 2.07735 2.10516 2.73617 2.73382 2.55852 2.63363 2.05501 2.63179 2.05511 1.90434 1.90379 1.83214 2.22241 2.22005 1.90060 2.09923 2.11066 1.89397 2.12911 2.26000 1.89451 2.25965 2.12882 1.90002 2.08614 2.10448 2.11818 2.59424 1.96342 1.96073 1.95746 1.97147 1.86920 1.87930 1.93078 1.92279 1.88728 1.92664 1.92502 1.97314 1.88122 1.87869 1.87590 1.92363 1.92137 1.97413 1.89393 1.88296 1.86523 2.23515 2.24157 1.80487 1.90583 2.23983 2.13752 1.90714 2.23864 2.13735 1.90304 2.25941 2.11474 1.90377 2.26202 2.11566 -0.02762 -2.57565 -3.03593 0.69922 -0.02164 -2.53886 2.98691 0.46969 0.16678 -3.04575 -2.81294 0.25772 0.06861 -3.08713 2.61206 -0.54369 -0.08160 3.08150 3.07555 -0.04453 0.06477 2.57429 -3.09640 -0.58687 0.58600 -1.85778 -0.05342 1.20654 -0.92349 -2.94964 1.13519 -3.05293 -0.96716 -1.09354 1.00153 3.08730 0.99056 3.06760 -1.11487 -3.06217 -0.98513 1.11558 -3.00772 -0.91914 1.16604 1.04358 3.13216 -1.06584 3.06917 0.04615 -0.01531 -3.03834 -3.07225 0.13317 0.01194 -3.06583 -0.00566 3.12510 -3.14122 -0.01046 0.01351 3.04816 -3.13368 -0.09904 -0.00437 3.07973 -3.13589 -0.05179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000729 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.729873e-10 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 2 2 3 3 4 4 5 9 10 11 11 11 12 12 15 15 15 19 19 19 23 23 24 24 24 25 25 26 28 2 5 23 3 6 4 7 5 8 9 10 12 12 15 19 13 14 16 17 18 20 21 22 26 28 25 26 30 28 31 27 29 1.4102 1.4098 1.5108 1.3942 1.0116 1.3478 1.0865 1.3949 1.0864 1.0133 2.5521 1.1163 1.4417 1.4405 1.4438 1.0999 1.1011 1.1012 1.1012 1.1165 1.1016 1.0993 1.114 1.4479 1.4467 1.3539 1.3937 1.0875 1.3927 1.0875 1.0077 1.0074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 5 9 12 12 15 10 10 10 11 11 13 11 11 11 16 16 17 11 11 11 20 20 21 1 1 26 25 25 26 24 24 28 23 23 24 23 23 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 5 23 23 3 6 6 4 7 7 5 8 8 4 9 9 10 12 15 19 19 11 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 26 28 28 26 30 30 28 31 31 24 27 27 25 29 29 104.9741 127.3349 127.1995 108.8965 120.2768 120.9319 108.5166 121.9889 129.4885 108.5478 129.4682 121.9726 108.8628 119.5266 120.5776 121.3687 148.6479 112.4957 112.3418 112.1538 112.9567 107.0979 107.6756 110.6258 110.1679 108.1333 110.388 110.2954 113.0528 107.786 107.6413 107.4814 110.2154 110.0867 113.1088 108.5142 107.8855 106.87 128.0643 128.4327 103.4116 109.1959 128.3325 122.4707 109.2709 128.2647 122.4615 109.0359 129.4545 121.1659 109.0781 129.6035 121.2189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 23 23 2 2 23 23 2 2 5 5 1 1 6 6 2 2 7 7 3 3 8 8 1 4 5 9 9 9 15 15 15 19 19 19 12 12 12 19 19 19 12 12 12 15 15 15 1 1 28 28 1 1 26 26 26 26 30 30 25 25 30 30 24 24 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 2 2 2 2 5 5 5 5 23 23 23 23 3 3 3 3 4 4 4 4 5 5 5 5 9 9 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 26 26 26 26 28 28 28 28 25 25 25 25 26 26 26 26 28 28 28 3 6 3 6 4 9 4 9 26 28 26 28 4 7 4 7 5 8 5 8 1 9 1 9 10 10 12 11 13 14 10 13 14 10 13 14 16 17 18 16 17 18 20 21 22 20 21 22 24 27 24 27 25 29 25 29 28 31 28 31 23 27 23 27 23 29 23 -1.5828 -147.5741 -173.9476 40.0611 -1.2398 -145.4648 171.1388 26.9138 9.5582 -174.5076 -161.1687 14.7655 3.9314 -176.8799 149.66 -31.1514 -4.6757 176.5568 176.2159 -2.5516 3.7115 147.4948 -177.4101 -33.6268 33.581 -106.4358 -3.0823 69.1418 -52.9006 -168.9902 65.0426 -174.9182 -55.4124 -62.6536 57.3857 176.8914 56.7547 175.7602 -63.878 -175.4498 -56.4443 63.9175 -172.3284 -52.6615 66.8105 59.7944 179.4613 -61.0668 175.8483 2.6405 -0.8785 -174.0863 -176.0245 7.6334 0.6857 -175.6564 -0.3243 179.0577 -179.9808 -0.5988 0.7751 174.6487 -179.5443 -5.6707 -0.2512 176.4537 -179.6762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0229487149 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 0 176.93009999999998 AuxInfo=1/0/N:3,4,24,25,1,23,2,5,26,28;12,15,19,11/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3;/rA:31nC3NC3C3NHHHHHNCHHCHHHCHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s10s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s1;;s24;s23s24;s26;s23s25;s28;s24;s25;/rC:.5678,1.4143,-.0854;.1236,2.2112,.9833;-.873,3.0718,.5384;-1.1199,2.7949,-.7596;-.2163,1.8228,-1.1778;.7264,2.4291,1.764;-1.333,3.81,1.189;-1.8576,3.2249,-1.4309;-.4394,1.168,-1.9164;-1.9656,-.5812,-1.5451;-2.0974,-1.8431,.1731;-1.5604,-1.5367,-1.1298;-.4639,-1.4452,-1.0885;-1.8124,-2.3379,-1.8423;-3.5276,-2.0191,.1453;-3.8017,-2.804,-.5769;-3.8938,-2.3313,1.1358;-4.077,-1.0907,-.1405;-1.6803,-.895,1.1792;-2.0571,-1.2041,2.167;-.583,-.8491,1.225;-2.0414,.1414,.9824;1.5456,.267,-.0316;2.7554,-1.5693,.81;3.045,-1.4261,-.6914;2.1417,-.2969,1.1583;1.7138,-.2381,2.0725;1.9918,-.5341,-1.1522;2.0882,-.1687,-2.0898;2.9567,-2.4048,1.4474;3.8319,-1.8743,-1.2613; 0.000000 1.405131 0.000000 2.283083 1.389879 0.000000 2.282324 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1.784977 0.000000 3.093344 2.995212 3.185867 3.305240 3.290030 3.674879 3.742059 3.919964 3.467517 2.629960 2.143917 2.740238 3.048747 3.765461 2.752700 3.769023 3.093369 2.631068 1.115050 1.792687 1.779552 0.000000 1.508423 2.613779 3.747216 3.745049 2.615109 2.927448 4.725422 4.721174 2.881808 3.916514 4.214958 3.755855 2.843705 4.619587 5.567289 6.190435 6.140048 5.785208 3.636304 4.469538 2.712121 3.729699 0.000000 3.806425 4.609549 5.897321 6.043780 4.928309 4.584097 6.767240 7.020360 5.013226 5.367551 4.902068 4.731741 3.739405 5.337618 6.334021 6.814889 6.700576 6.914736 4.501794 5.013418 3.440327 5.095621 2.354467 0.000000 3.817247 4.956661 6.090493 5.930235 4.629041 5.125160 7.079538 6.798110 4.513423 5.152584 5.231251 4.627538 3.531338 5.074530 6.652137 6.984898 7.232180 7.151155 5.109777 5.852408 4.143432 5.579466 2.355835 1.535733 0.000000 2.636707 3.223972 4.563013 4.886288 3.938355 3.130718 5.379777 5.924680 4.273389 4.925394 4.618613 4.525227 3.627065 5.366962 6.011091 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0 0 176.93009999999998 AuxInfo=1/0/N:3,4,24,25,1,23,2,5,26,28;12,15,19,11/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3;/rA:31nC3NC3C3NHHHHHNCHHCHHHCHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s10s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s1;;s24;s23s24;s26;s23s25;s28;s24;s25;/rC:.4727,1.4764,-.03;.0528,2.1696,1.1241;-.9515,3.0695,.7699;-1.2335,2.9033,-.5375;-.3426,1.9705,-1.0685;.7158,2.3917,1.8551;-1.3942,3.751,1.491;-1.9902,3.3883,-1.1478;-.631,1.3495,-1.8154;-1.0783,-1.1262,-1.3866;-2.1037,-1.866,.3401;-1.0842,-1.9841,-.6724;-.0856,-2.0296,-.2134;-1.2348,-2.9049,-1.2572;-3.4345,-1.9207,-.2087;-3.5765,-2.8522,-.7786;-4.182,-1.9035,.5997;-3.6606,-1.0677,-.8929;-1.9093,-.7097,1.1825;-2.6212,-.727,2.0229;-.8883,-.7068,1.5899;-2.0436,.254,.64;1.4459,.3231,-.1027;2.7878,-1.4726,.4717;2.7706,-1.406,-.8805;2.0091,-.44,.9912;1.8317,-.3677,1.9806;1.9753,-.334,-1.2778;1.8798,-.0867,-2.2498;3.3088,-2.1865,1.1053;3.2822,-2.0489,-1.593; 0.000000 1.410209 0.000000 2.281688 1.394234 0.000000 2.281415 2.225722 1.347752 0.000000 1.409774 2.236855 2.226726 1.394928 0.000000 2.109596 1.011567 2.101680 3.128288 3.137717 0.000000 3.312471 2.174684 1.086471 2.204362 3.290463 2.536217 0.000000 3.312244 3.289492 2.204135 1.086420 2.175101 4.163343 2.729502 0.000000 2.102882 3.127454 3.121703 2.100127 1.013254 4.046348 4.157190 2.539675 0.000000 3.319562 4.294787 4.719096 4.120916 3.198728 5.109099 5.671594 4.611829 2.552066 0.000000 4.236360 4.642390 5.086391 4.926904 4.450250 5.326651 5.777449 5.462117 4.141863 2.140148 0.000000 3.848640 4.666256 5.257074 4.891626 4.043034 5.364355 6.137445 5.469008 3.553195 1.116337 1.441717 0.000000 3.554938 4.409257 5.264715 5.075107 4.098579 4.946607 6.167059 5.818458 3.779230 1.782724 2.098968 1.099943 0.000000 4.859748 5.751423 6.315225 5.852634 4.959933 6.445527 7.202674 6.339298 4.333134 1.790258 2.094172 1.101085 1.782172 0.000000 5.180561 5.537887 5.658998 5.312589 5.043835 6.330943 6.262554 5.581486 4.597322 2.751375 1.440528 2.396439 3.350608 2.628049 0.000000 5.974408 6.481586 6.659925 6.218876 5.813867 7.270403 7.315443 6.449562 5.235080 3.096765 2.095952 2.641310 3.630735 2.390739 1.101197 0.000000 5.786808 5.899129 5.932615 5.752673 5.703719 6.634309 6.367116 5.988433 5.387513 3.765982 2.094815 3.349842 4.178206 3.624506 1.101209 1.779363 0.000000 4.929689 5.323380 5.217328 4.667638 4.502358 6.218705 5.834351 4.765670 3.984127 2.629748 2.140428 2.743454 3.763979 3.064748 1.116544 1.790123 1.788305 0.000000 3.452969 3.484808 3.920436 4.058244 3.834724 4.118530 4.500949 4.714946 3.855134 2.732023 1.443759 2.396969 2.648776 3.350451 2.393345 3.348957 2.632556 2.739063 0.000000 4.317584 4.043352 4.332552 4.654133 4.693137 4.570554 4.673424 5.233304 4.796451 3.763571 2.096914 3.347766 3.623074 4.174244 2.658293 3.643801 2.417874 3.114203 1.101579 0.000000 3.040173 3.062124 3.864814 4.204559 3.812213 3.499181 4.487533 5.047713 3.986346 3.011858 2.093567 2.605347 2.376046 3.613475 3.345385 4.175969 3.641647 3.739020 1.099285 1.786324 0.000000 2.876668 2.880829 3.022684 3.010343 2.959593 3.696053 3.657201 3.608789 3.037306 2.635100 2.141945 2.766251 3.126772 3.772523 2.717332 3.743052 3.037965 2.590628 1.114003 1.791156 1.777694 0.000000 1.510777 2.618269 3.748542 3.745078 2.616352 2.940293 4.728265 4.721687 2.880984 3.181211 4.193784 3.471162 2.809446 4.351813 5.372469 5.980261 6.092992 5.351173 3.738363 4.707652 3.061670 3.568336 0.000000 3.782535 4.601202 5.890782 6.028061 4.901653 4.597763 6.768561 7.005709 4.988264 4.303461 4.909036 4.069718 3.006001 4.606651 6.275349 6.631018 6.984287 6.603617 4.811356 5.676163 3.917884 5.133376 2.314103 0.000000 3.783099 4.918286 6.050427 5.892421 4.596530 5.111561 7.040164 6.761806 4.476331 3.892118 5.045814 3.903436 2.998670 4.293186 6.262508 6.510579 7.125833 6.440134 5.161544 6.161323 4.469746 5.314516 2.312901 1.353910 0.000000 2.660127 3.264231 4.596875 4.902039 3.947670 3.230753 5.421931 5.935211 4.248548 3.956933 4.401487 3.836755 2.892400 4.653368 5.767607 6.336427 6.373855 6.007525 3.932336 4.752546 2.970612 4.126742 1.447918 1.393658 2.239680 0.000000 3.047973 3.215010 4.585482 5.141630 4.414997 2.979173 5.254546 6.205005 4.839804 4.514600 4.519288 4.260732 3.354351 5.130674 5.910824 6.560081 6.358557 6.238026 3.840451 4.467595 2.768766 4.147538 2.228548 2.100344 3.185144 1.007733 0.000000 2.663162 3.966500 4.933863 4.617862 3.275234 4.339471 5.975533 5.440370 3.148931 3.156560 4.647899 3.528432 2.873261 4.112695 5.738120 6.116630 6.625791 5.696512 4.613450 5.672463 4.069713 4.491716 1.446674 2.239921 1.392684 2.271789 3.261749 0.000000 3.057909 4.451048 5.205423 4.643807 3.250642 4.934316 6.280173 5.316693 2.924969 3.252119 5.073661 3.856651 3.432930 4.316027 5.980907 6.291612 6.940215 5.787969 5.150311 6.238989 4.773862 4.884727 2.228445 3.186107 2.099748 3.262773 4.239956 1.007444 0.000000 4.769584 5.438513 6.774062 7.016940 5.944635 5.314664 7.584240 8.014627 6.046119 5.155628 5.475724 4.743355 3.644951 5.171202 6.875254 7.169342 7.513223 7.336026 5.423558 6.175510 4.476559 5.900911 3.350793 1.087463 2.200452 2.179945 2.501159 3.299858 4.208000 0.000000 4.771134 5.967152 7.050171 6.784515 5.437783 6.180161 8.063372 7.586773 5.187590 4.461810 5.725185 4.462792 3.639477 4.609557 6.858987 6.953408 7.780943 7.046647 6.037159 7.047799 5.415169 6.217188 3.349493 2.199877 1.087515 3.299570 4.207195 2.179011 2.499610 2.701888 0.000000 C8H17BN5(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 0 176.93009999999998 AuxInfo=1/0/N:3,4,24,25,1,23,2,5,26,28;12,15,19,11/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3;/rA:31nC3NC3C3NHHHHHNCHHCHHHCHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s10s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s1;;s24;s23s24;s26;s23s25;s28;s24;s25;/rC:-.4213,1.4733,.1109;.1437,2.1981,-.9588;1.2045,2.9629,-.4755;1.3774,2.6782,.8304;.3645,1.8075,1.2326;-.4419,2.5374,-1.7106;1.761,3.6436,-1.1138;2.1339,3.0391,1.5216;.5379,1.1098,1.9466;.7687,-1.363,1.3592;1.8339,-2.0829,-.3518;.7399,-2.1654,.5836;-.224,-2.0758,.0613;.7584,-3.1351,1.1048;3.1116,-2.3123,.2728;3.1215,-3.2908,.7778;3.9115,-2.3161,-.484;3.3723,-1.5367,1.0326;1.8129,-.857,-1.1142;2.5763,-.8892,-1.9077;.8279,-.7207,-1.5828;2.0032,.0477,-.4927;-1.5057,.4241,.0352;-2.9743,-1.1795,-.7564;-3.0446,-1.2091,.5954;-2.0639,-.1991,-1.1465;-1.812,-.077,-2.1146;-2.1774,-.2549,1.1217;-2.1258,-.0869,2.1137;-3.5177,-1.7903,-1.4735;-3.665,-1.8438,1.2238; 0.6481830 0.5865733 0.3759304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 31 MxSgA2= 31. 1 0.7563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C N C C N H H H H H N C H H C H H H C H H H B C C N H N H H H 13 14 13 13 14 1 1 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 11 13 13 14 1 14 1 1 1 0.06170 0.05543 -0.00562 -0.00399 0.07017 0.00065 -0.00037 -0.00042 0.00179 -0.00004 -0.00008 -0.00003 0.00007 -0.00001 0.00010 -0.00000 0.00001 0.00001 0.00232 0.00025 0.00007 0.00001 -0.01090 -0.00816 0.00335 0.03455 -0.00010 0.03216 -0.00015 0.00018 -0.00058 69.36120 17.90827 -6.31503 -4.48220 22.67379 2.90965 -1.67068 -1.88017 8.00620 -0.16527 -0.02675 -0.03651 0.30939 -0.03467 0.11250 -0.00050 0.03755 0.02718 2.60961 1.10318 0.32557 0.02273 -15.62744 -9.17265 3.76824 11.16373 -0.43431 10.39036 -0.68130 0.80899 -2.58878 24.74980 6.39012 -2.25336 -1.59936 8.09057 1.03823 -0.59614 -0.67089 2.85681 -0.05897 -0.00955 -0.01303 0.11040 -0.01237 0.04014 -0.00018 0.01340 0.00970 0.93117 0.39364 0.11617 0.00811 -5.57626 -3.27303 1.34460 3.98350 -0.15497 3.70754 -0.24310 0.28867 -0.92374 23.13640 5.97356 -2.10647 -1.49510 7.56316 0.97055 -0.55728 -0.62716 2.67058 -0.05513 -0.00892 -0.01218 0.10320 -0.01157 0.03753 -0.00017 0.01253 0.00907 0.87047 0.36798 0.10860 0.00758 -5.21275 -3.05967 1.25695 3.72382 -0.14487 3.46585 -0.22726 0.26985 -0.86352 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 0.209645 0.082218 0.001808 0.013138 0.083038 -0.005873 -0.001399 0.002108 -0.013003 0.002066 0.000585 0.000842 -0.000568 0.000190 0.000943 0.000543 0.000656 0.001393 0.003760 0.000513 -0.000310 0.004887 0.045742 -0.024621 0.011597 0.117343 -0.002961 0.066582 -0.006025 -0.001496 0.001578 0.021112 -0.016104 0.007579 -0.003020 -0.039070 -0.017080 0.003304 -0.000282 -0.005898 -0.000319 0.001100 0.001245 0.003453 0.000659 -0.000104 0.000055 -0.000092 -0.000496 -0.000779 -0.000316 0.002102 -0.002203 -0.002016 0.015159 0.002369 -0.041826 -0.006452 0.022582 -0.004464 0.001407 0.000340 -0.230757 -0.066114 -0.009387 -0.010118 -0.043969 0.022953 -0.001905 -0.001827 0.018901 -0.001747 -0.001685 -0.002087 -0.002885 -0.000850 -0.000839 -0.000598 -0.000565 -0.000898 -0.002981 -0.000197 -0.001792 -0.002683 -0.043727 0.009462 -0.013966 -0.075517 0.009413 -0.089163 0.010488 0.000089 -0.001918 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 -0.393011 -0.271021 0.000422 0.000264 -0.259450 -0.008861 0.003938 0.004595 -0.011577 -0.003334 -0.002413 -0.002610 -0.003937 -0.001525 -0.001195 -0.000864 -0.000855 -0.000934 -0.004466 -0.001701 -0.005355 -0.003023 -0.024864 0.006637 -0.018330 -0.084733 0.000793 -0.130198 -0.000339 0.001291 0.002612 -0.171844 -0.238943 -0.001108 -0.003137 -0.253272 0.018520 -0.001427 0.003096 0.007810 0.002388 -0.000241 0.001421 0.001482 0.000779 -0.000088 0.000105 -0.000319 0.000011 -0.002793 -0.001639 -0.004353 -0.003131 0.002542 -0.001703 0.011237 0.048515 -0.002603 0.028655 -0.003346 0.000410 -0.001642 0.135560 0.194768 -0.000741 0.002807 0.205253 -0.003787 -0.003262 0.002238 -0.018812 -0.001234 0.000936 -0.001217 -0.003111 -0.000944 0.000066 -0.000082 0.000206 0.000002 0.001815 0.001235 0.005227 0.001127 -0.001751 -0.000028 -0.010568 -0.017339 0.002120 -0.028759 0.001198 0.000053 -0.002652 0.1805 -0.1924 0.9646 0.6268 0.7783 0.038 0.758 -0.5977 -0.261 -0.2899 -0.2888 0.5787 -38.907 -38.751 77.659 -13.883 -13.827 27.711 -12.978 -12.926 25.904 1 C 13 0.7412 0.477 0.4722 -0.029 -0.6801 0.7326 0.6706 -0.5567 -0.4903 -0.2444 -0.2375 0.4819 -9.427 -9.158 18.585 -3.364 -3.268 6.632 -3.144 -3.055 6.199 2 N 14 0.0958 0.0407 0.9946 0.9921 -0.0853 -0.092 0.0811 0.9955 -0.0486 -0.0095 0.0019 0.0076 -1.278 0.251 1.027 -0.456 0.09 0.366 -0.426 0.084 0.342 3 C 13 0.1233 -0.3162 0.9406 0.048 0.9487 0.3126 0.9912 -0.0066 -0.1321 -0.0115 -0.0021 0.0136 -1.54 -0.279 1.819 -0.549 -0.1 0.649 -0.514 -0.093 0.607 4 C 13 0.2032 0.8041 -0.5587 0.7169 0.2664 0.6442 0.6669 -0.5315 -0.5223 -0.2473 -0.241 0.4882 -9.536 -9.293 18.829 -3.403 -3.316 6.719 -3.181 -3.1 6.281 5 N 14 0.5963 0.7833 -0.1758 0.6637 -0.6042 -0.441 0.4517 -0.1462 0.8801 -0.023 -0.0101 0.0331 -12.258 -5.395 17.653 -4.374 -1.925 6.299 -4.089 -1.799 5.888 6 H 1 0.6384 -0.5811 -0.5048 0.6267 0.0116 0.7792 0.447 0.8137 -0.3716 -0.0039 -0.0031 0.007 -2.057 -1.654 3.712 -0.734 -0.59 1.324 -0.686 -0.552 1.238 7 H 1 -0.6663 0.7078 0.2349 -0.1424 -0.4299 0.8916 0.732 0.5606 0.3872 -0.0039 -0.0034 0.0073 -2.062 -1.814 3.876 -0.736 -0.647 1.383 -0.688 -0.605 1.293 8 H 1 0.6956 0.6944 0.1844 0.667 -0.5288 -0.5249 0.267 -0.4881 0.8309 -0.0225 -0.01 0.0325 -12.0 -5.32 17.32 -4.282 -1.898 6.18 -4.003 -1.775 5.777 9 H 1 -0.5899 -0.4042 0.699 0.2267 0.7479 0.6239 0.775 -0.5265 0.3495 -0.003 -0.0024 0.0054 -1.627 -1.259 2.885 -0.58 -0.449 1.03 -0.543 -0.42 0.962 10 H 1 -0.3673 -0.497 0.7862 0.6672 0.4481 0.595 -0.648 0.7431 0.167 -0.0022 -0.0013 0.0034 -0.083 -0.048 0.132 -0.03 -0.017 0.047 -0.028 -0.016 0.044 11 N 14 -0.3241 0.0768 0.9429 0.6785 0.7134 0.1751 -0.6592 0.6965 -0.2834 -0.0027 -0.0015 0.0042 -0.359 -0.206 0.565 -0.128 -0.074 0.202 -0.12 -0.069 0.188 12 C 13 0.073 0.4092 0.9095 0.8723 0.4159 -0.2571 -0.4835 0.8122 -0.3266 -0.0042 -0.0029 0.007 -2.223 -1.538 3.76 -0.793 -0.549 1.342 -0.741 -0.513 1.254 13 H 1 -0.1398 0.338 0.9307 0.7813 0.6151 -0.1059 -0.6082 0.7124 -0.3501 -0.0013 -0.0011 0.0024 -0.699 -0.595 1.294 -0.249 -0.212 0.462 -0.233 -0.199 0.432 14 H 1 0.5339 0.8293 -0.1651 0.1258 0.1152 0.9853 0.8361 -0.5469 -0.0428 -9.0E-4 -8.0E-4 0.0017 -0.119 -0.113 0.232 -0.042 -0.04 0.083 -0.04 -0.038 0.077 15 C 13 0.0793 0.2234 0.9715 0.6011 0.7667 -0.2254 0.7952 -0.6019 0.0735 -6.0E-4 -6.0E-4 0.0012 -0.324 -0.319 0.644 -0.116 -0.114 0.23 -0.108 -0.106 0.215 16 H 1 0.57 0.796 0.2037 0.0502 -0.2812 0.9583 0.8201 -0.536 -0.2003 -7.0E-4 -6.0E-4 0.0013 -0.347 -0.342 0.69 -0.124 -0.122 0.246 -0.116 -0.114 0.23 17 H 1 -0.1109 -0.261 0.9589 0.3636 0.8873 0.2836 0.9249 -0.3801 0.0035 -9.0E-4 -9.0E-4 0.0018 -0.48 -0.468 0.948 -0.171 -0.167 0.338 -0.16 -0.156 0.316 18 H 1 0.173 -0.2869 0.9422 0.5582 0.8167 0.1462 0.8115 -0.5006 -0.3014 -0.004 -0.0035 0.0076 -0.543 -0.471 1.014 -0.194 -0.168 0.362 -0.181 -0.157 0.338 19 C 13 0.6792 0.7173 0.1555 0.2963 -0.4617 0.8361 0.6715 -0.5218 -0.5262 -0.0017 -0.0015 0.0031 -0.885 -0.779 1.664 -0.316 -0.278 0.594 -0.295 -0.26 0.555 20 H 1 0.3915 -0.3129 0.8653 0.7398 0.6662 -0.0938 -0.5472 0.6769 0.4924 -0.0057 -0.0046 0.0102 -3.016 -2.444 5.459 -1.076 -0.872 1.948 -1.006 -0.815 1.821 21 H 1 0.3173 -0.0667 0.946 0.3305 0.9428 -0.0444 0.8889 -0.3268 -0.3211 -0.0038 -0.0033 0.0071 -2.034 -1.769 3.804 -0.726 -0.631 1.357 -0.679 -0.59 1.269 22 H 1 -0.0201 0.0299 0.9994 0.3927 0.9195 -0.0196 0.9194 -0.3921 0.0302 -0.0438 -0.0126 0.0564 -7.504 -2.157 9.661 -2.678 -0.77 3.447 -2.503 -0.719 3.223 23 B 11 0.986 -0.1598 0.0475 -0.0397 0.0518 0.9979 0.1619 0.9858 -0.0447 -0.0258 0.0095 0.0163 -3.459 1.279 2.181 -1.234 0.456 0.778 -1.154 0.426 0.727 24 C 13 -0.1405 0.3336 0.9322 0.6579 0.735 -0.1639 0.7399 -0.5903 0.3227 -0.0194 -0.0117 0.0311 -2.609 -1.567 4.176 -0.931 -0.559 1.49 -0.87 -0.523 1.393 25 C 13 -0.3133 -0.2307 0.9212 0.3071 0.8933 0.3282 0.8986 -0.3857 0.2091 -0.0877 -0.0773 0.165 -3.381 -2.982 6.364 -1.207 -1.064 2.271 -1.128 -0.995 2.123 26 N 14 -0.2877 0.9431 -0.1668 0.9394 0.3118 0.1427 -0.1866 0.1156 0.9756 -0.0071 -0.0031 0.0102 -3.772 -1.651 5.422 -1.346 -0.589 1.935 -1.258 -0.551 1.809 27 H 1 0.1247 0.3597 0.9247 0.6447 0.679 -0.3511 0.7542 -0.6399 0.1472 -0.0965 -0.0862 0.1826 -3.721 -3.323 7.044 -1.328 -1.186 2.514 -1.241 -1.108 2.35 28 N 14 0.981 0.0487 0.1878 -0.0329 0.9957 -0.0866 -0.1912 0.0788 0.9784 -0.0067 -0.0046 0.0112 -3.565 -2.431 5.996 -1.272 -0.867 2.14 -1.189 -0.811 2.0 29 H 1 0.9242 -0.3425 -0.1688 0.1191 -0.1614 0.9797 0.3627 0.9256 0.1084 -0.002 1.0E-4 0.0019 -1.093 0.069 1.024 -0.39 0.025 0.365 -0.365 0.023 0.342 30 H 1 2.94221765e-01 7.29213279e-01 -1.35253224e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 7 6 6 7 1 1 1 1 1 7 6 1 1 6 1 1 1 6 1 1 1 5 6 6 7 1 7 1 1 1 0.001219108 -0.001178049 0.000344973 0.000251224 -0.000907792 0.001187482 -0.000748763 0.000320372 -0.000899107 -0.000374105 0.000659642 0.000887988 0.000999994 -0.000375430 -0.001138139 -0.000152378 0.000519779 -0.000241165 0.000015408 -0.000032453 -0.000008264 0.000055424 -0.000003159 -0.000002457 -0.000578726 0.000195611 0.000179440 -0.000055995 0.000078235 -0.000003082 0.000119231 0.000322829 -0.000068922 -0.000208703 0.000131910 0.000045330 -0.000302508 -0.000690019 0.000408603 0.000187927 0.000042279 0.000060022 -0.000027258 0.000001299 -0.000109298 0.000006785 0.000001182 0.000024339 0.000047585 -0.000004697 -0.000027939 -0.000012598 0.000009855 0.000007680 -0.000134795 0.000098684 -0.000005062 -0.000031574 -0.000009003 -0.000025429 -0.000403109 -0.000409481 -0.000055090 -0.000073507 0.000032619 -0.000014358 -0.004251653 0.005062746 -0.001086758 0.028334531 0.070446250 -0.123197574 -0.080911703 -0.001779367 0.119939483 -0.006746663 -0.055234564 0.003738021 -0.001710952 0.001230779 0.001497029 0.054868886 -0.006000132 -0.000780760 -0.000570139 0.001977032 -0.001585839 0.011051619 -0.002257371 0.014913921 0.000137405 -0.012249586 -0.013985067 0.123197574 0.022907570 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7556 0.7544 0.7554 0.7555 0.7556 0.7555 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7556 0.7555 0.7555 0.7556 0.7556 0.7555 0.7555 0.7556 0.7555 0.7558 0.7556 0.7556 0.7556 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 0.7555 open 1 1 1 -613.068092319311 -613.068095997672 -0.000003678362 -613.068096228438 -0.000000230765 -613.068096236892 -0.000000008454 -613.068096239652 -0.000000002760 -613.068096239856 -0.000000000204 -613.068096239908 -0.000000000052 -613.068096239913 -0.000000000005 -613.068096239907 0.000000000006 -613.068096240 9 0.7555 6.063173964582e+02 -3.224276769527e+03 1.104326353119e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572682384 LenY= 1572594918 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. 0.7555 (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 C N C C N H H H H H N C H H C H H H C H H H B C C N H N H H H 13 14 13 13 14 1 1 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 11 13 13 14 1 14 1 1 1 0.07540 0.05792 -0.00431 -0.00388 0.07584 0.00320 -0.00038 -0.00039 0.00360 0.00005 -0.00004 -0.00019 0.00008 0.00006 -0.00003 0.00000 -0.00000 0.00001 0.00040 0.00020 0.00009 0.00009 -0.01594 -0.00230 -0.00235 0.02139 -0.00114 0.02151 -0.00115 -0.00016 -0.00019 84.76639 18.71332 -4.85042 -4.35892 24.50437 14.30882 -1.70287 -1.72122 16.07849 0.23122 -0.01136 -0.21660 0.34141 0.25561 -0.02885 0.00425 -0.00335 0.02556 0.44797 0.89326 0.38582 0.42130 -22.85776 -2.58921 -2.64166 6.91128 -5.10133 6.95003 -5.15390 -0.73390 -0.83378 30.24675 6.67738 -1.73075 -1.55537 8.74377 5.10574 -0.60763 -0.61418 5.73721 0.08250 -0.00405 -0.07729 0.12182 0.09121 -0.01029 0.00152 -0.00120 0.00912 0.15985 0.31874 0.13767 0.15033 -8.15622 -0.92389 -0.94261 2.46612 -1.82028 2.47994 -1.83904 -0.26187 -0.29751 28.27502 6.24209 -1.61793 -1.45398 8.17378 4.77291 -0.56802 -0.57414 5.36321 0.07713 -0.00379 -0.07225 0.11388 0.08526 -0.00962 0.00142 -0.00112 0.00852 0.14943 0.29796 0.12870 0.14053 -7.62453 -0.86367 -0.88116 2.30535 -1.70162 2.31828 -1.71916 -0.24480 -0.27812 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 0.061675 -0.036293 0.000681 0.013463 -0.011528 -0.010182 0.000471 0.003704 -0.016804 -0.001803 -0.000051 -0.001150 -0.002361 -0.000816 0.000359 0.000070 0.000483 0.000847 0.000501 0.000720 -0.001778 0.005144 0.030438 0.004274 0.002122 0.061407 -0.004184 0.038685 -0.004829 0.000179 0.000500 0.205500 0.085386 0.008905 -0.005069 0.047840 -0.012076 0.001665 -0.001949 -0.001235 0.003690 0.001678 0.003378 0.005405 0.001899 0.000577 0.000551 0.000192 0.000154 0.001621 -0.000035 0.002201 -0.001176 0.004197 0.002012 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0.030251 -0.000342 0.010678 -0.001489 0.001382 -0.001354 0.167422 0.242169 -0.000318 0.001989 0.244227 -0.009876 -0.002732 0.001488 -0.020420 -0.002973 0.000503 -0.000775 0.000008 -0.000680 -0.000016 -0.000162 0.000127 -0.000324 0.002461 0.001125 0.004833 0.001291 0.003229 0.001203 0.000627 -0.019284 0.000693 -0.016484 -0.001119 0.001686 -0.001187 -0.1217 -0.3937 0.9112 0.7667 0.5457 0.3382 -0.6304 0.7397 0.2354 -0.3205 -0.3199 0.6404 -43.006 -42.93 85.936 -15.345 -15.318 30.664 -14.345 -14.32 28.665 1 C 13 0.8014 0.2077 0.5609 0.2705 0.7105 -0.6496 -0.5334 0.6724 0.5132 -0.2388 -0.2325 0.4713 -9.21 -8.969 18.178 -3.286 -3.2 6.486 -3.072 -2.992 6.064 2 N 14 0.1026 0.0037 0.9947 0.9587 -0.267 -0.0979 0.2652 0.9637 -0.0309 -0.0097 1.0E-4 0.0096 -1.301 0.016 1.285 -0.464 0.006 0.459 -0.434 0.005 0.429 3 C 13 0.0375 -0.4256 0.9042 -0.0203 0.9043 0.4265 0.9991 0.0343 -0.0253 -0.0094 -0.0041 0.0135 -1.256 -0.556 1.812 -0.448 -0.199 0.647 -0.419 -0.186 0.604 4 C 13 0.2913 0.7528 -0.5903 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2.52523 2.53131 2.55406 2.57812 2.58194 2.63190 2.69374 2.72836 2.73663 2.74386 2.75884 2.76557 2.80445 2.82060 2.82259 2.83328 2.84586 2.84962 2.87158 2.91314 2.95057 2.95959 2.96678 2.98930 2.99196 2.99814 3.01326 3.01744 3.03371 3.07779 3.12554 3.15425 3.16440 3.22393 3.25117 3.25944 3.27625 3.27851 3.33050 3.48431 3.49225 3.63452 3.66641 3.69811 -14.46261 -14.46165 -14.43001 -14.42902 -14.41632 -10.32089 -10.31990 -10.30444 -10.30060 -10.29869 -10.29801 -10.29791 -10.29623 -6.82455 -1.07940 -1.02448 -1.00182 -0.95977 -0.93122 -0.82787 -0.78179 -0.77920 -0.77790 -0.70871 -0.67891 -0.66147 -0.65854 -0.64260 -0.63342 -0.56199 -0.55205 -0.54058 -0.54047 -0.53819 -0.52341 -0.50966 -0.50644 -0.48303 -0.47937 -0.46644 -0.45951 -0.45682 -0.45334 -0.44187 -0.43307 -0.42956 -0.42456 -0.36541 -0.34688 -0.30656 -0.27503 -0.24989 0.06852 0.11397 0.12046 0.13983 0.14394 0.15493 0.16048 0.18734 0.18882 0.19656 0.19781 0.20138 0.21198 0.21651 0.22109 0.22735 0.23784 0.24530 0.24746 0.25831 0.26371 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1.94710 1.96045 1.96852 1.97259 1.97942 1.98129 1.99348 1.99621 2.02907 2.04508 2.05131 2.06663 2.08008 2.08726 2.09541 2.10144 2.10567 2.12282 2.12927 2.13404 2.13725 2.16562 2.25847 2.26721 2.27558 2.29599 2.30235 2.33654 2.34706 2.36751 2.39917 2.40072 2.41316 2.42863 2.45287 2.47322 2.48597 2.50060 2.51559 2.52602 2.53174 2.55432 2.58112 2.58506 2.63967 2.70282 2.72845 2.73862 2.74606 2.75926 2.76975 2.80736 2.82251 2.82410 2.83368 2.84652 2.85973 2.87761 2.92086 2.95921 2.96407 2.96782 2.98941 2.99223 3.00052 3.01550 3.02232 3.03439 3.08461 3.12726 3.15734 3.16721 3.22930 3.25148 3.25959 3.27628 3.27853 3.33230 3.48856 3.49712 3.63638 3.66875 3.69876 2-A. 2.74106192e-01 5.25363358e-01 8.64058351e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6967 1.3353 0.2196 1.5221 -85.1921 -85.3101 -72.8444 6.1754 2.5974 -5.8420 -4.0765 -4.1946 8.2711 6.1754 2.5974 -5.8420 16.6746 16.5199 -0.6043 7.1016 -7.2417 3.2418 -13.8241 9.9148 -8.3977 2.0905 -2071.6813 -1787.1913 -421.7196 45.5337 -16.6332 51.2749 -83.4006 6.3512 -8.9968 -591.2688 -373.6317 -352.8700 2.5176 22.7058 22.2724 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -613.0680962 0.755531 0. 0.750025 9.465E-9 9.236E-7 -3.6417688,-2.7963776,6.4381465,-4.4526857,2.646083,3.7339186 C01 [X(C8H17B1N5)] -0.2233702 0.5547822 -0.0304835 0.000002027 0.000002274 0.000002108 -0.000000070 -0.000001032 -0.000000878 -0.000001928 -0.000000527 -0.000000029 -0.000000988 0.000000366 -0.000000206 -0.000000279 -0.000000118 -0.000000995 -0.000000748 0.000000480 0.000000367 -0.000000663 -0.000000294 0.000000076 -0.000000661 -0.000000222 -0.000000205 -0.000000727 0.000000506 -0.000000337 0.000001161 0.000000177 0.000000982 -0.000000033 -0.000000192 -0.000000920 -0.000001435 -0.000002086 -0.000001920 0.000001334 0.000001320 -0.000000024 0.000000948 -0.000000141 0.000000552 0.000001101 -0.000000486 0.000000406 0.000000407 -0.000000697 -0.000000896 0.000000341 -0.000000844 -0.000000697 0.000000302 -0.000000684 -0.000000780 -0.000000308 -0.000000262 0.000000049 0.000000079 -0.000000301 -0.000000373 0.000000063 -0.000000459 0.000000235 -0.000000303 -0.000000503 -0.000000045 0.000000734 -0.000000297 0.000002485 0.000000524 -0.000000873 0.000001905 -0.000000010 -0.000000066 -0.000001703 -0.000000698 0.000000810 -0.000000686 -0.000001007 -0.000000302 0.000000352 -0.000001207 0.000001744 0.000000003 -0.000000119 -0.000000454 0.000000207 0.000000768 0.000001478 0.000000550 0.000001395 0.000001686 0.000000419 176.93009999999998 AuxInfo=1/0/N:3,4,24,25,1,23,2,5,26,28;12,15,19,11/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3;/rA:31nC3NC3C3NHHHHHNCHHCHHHCHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s10s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s1;;s24;s23s24;s26;s23s25;s28;s24;s25;/rC:.4727,1.4764,-.03;.0528,2.1696,1.1241;-.9515,3.0695,.7699;-1.2335,2.9033,-.5375;-.3426,1.9705,-1.0685;.7158,2.3917,1.8551;-1.3942,3.751,1.491;-1.9902,3.3883,-1.1478;-.631,1.3495,-1.8154;-1.0783,-1.1262,-1.3866;-2.1037,-1.866,.3401;-1.0842,-1.9841,-.6724;-.0856,-2.0296,-.2134;-1.2348,-2.9049,-1.2572;-3.4345,-1.9207,-.2087;-3.5765,-2.8522,-.7786;-4.182,-1.9035,.5997;-3.6606,-1.0677,-.8929;-1.9093,-.7097,1.1825;-2.6212,-.727,2.0229;-.8883,-.7068,1.5899;-2.0436,.254,.64;1.4459,.3231,-.1027;2.7878,-1.4726,.4717;2.7706,-1.406,-.8805;2.0092,-.44,.9912;1.8317,-.3677,1.9806;1.9753,-.334,-1.2778;1.8798,-.0867,-2.2498;3.3088,-2.1865,1.1053;3.2822,-2.0489,-1.593; Gaussian 16 GINC-BERON01 GRUFOR coments ES64L-G16RevC.02 87 C1[X(C8H17BN5)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.93009999999998 AuxInfo=1/0/N:3,4,24,25,1,23,2,5,26,28;12,15,19,11/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3;/rA:31nC3NC3C3NHHHHHNCHHCHHHCHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s10s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s1;;s24;s23s24;s26;s23s25;s28;s24;s25;/rC:.4727,1.4764,-.03;.0528,2.1696,1.1241;-.9515,3.0695,.7699;-1.2335,2.9033,-.5375;-.3426,1.9705,-1.0685;.7158,2.3917,1.8551;-1.3942,3.751,1.491;-1.9902,3.3883,-1.1478;-.631,1.3495,-1.8154;-1.0783,-1.1262,-1.3866;-2.1037,-1.866,.3401;-1.0842,-1.9841,-.6724;-.0856,-2.0296,-.2134;-1.2348,-2.9049,-1.2572;-3.4345,-1.9207,-.2087;-3.5765,-2.8522,-.7786;-4.182,-1.9035,.5997;-3.6606,-1.0677,-.8929;-1.9093,-.7097,1.1825;-2.6212,-.727,2.0229;-.8883,-.7068,1.5899;-2.0436,.254,.64;1.4459,.3231,-.1027;2.7878,-1.4726,.4717;2.7706,-1.406,-.8805;2.0091,-.44,.9912;1.8317,-.3677,1.9806;1.9753,-.334,-1.2778;1.8798,-.0867,-2.2498;3.3088,-2.1865,1.1053;3.2822,-2.0489,-1.593; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 14 12 12 14 1 1 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 11 12 12 14 1 14 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 3 0 0 2 1 2 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "86_TMA_a.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 2 2 3 3 4 4 5 9 10 11 11 11 12 12 15 15 15 19 19 19 23 23 24 24 24 25 25 26 28 2 5 23 3 6 4 7 5 8 9 10 12 12 15 19 13 14 16 17 18 20 21 22 26 28 25 26 30 28 31 27 29 1.4102 1.4098 1.5108 1.3942 1.0116 1.3478 1.0865 1.3949 1.0864 1.0133 2.5521 1.1163 1.4417 1.4405 1.4438 1.0999 1.1011 1.1012 1.1012 1.1165 1.1016 1.0993 1.114 1.4479 1.4467 1.3539 1.3937 1.0875 1.3927 1.0875 1.0077 1.0074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 5 9 12 12 15 10 10 10 11 11 13 11 11 11 16 16 17 11 11 11 20 20 21 1 1 26 25 25 26 24 24 28 23 23 24 23 23 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 5 23 23 3 6 6 4 7 7 5 8 8 4 9 9 10 12 15 19 19 11 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 26 28 28 26 30 30 28 31 31 24 27 27 25 29 29 104.9741 127.3349 127.1995 108.8965 120.2768 120.9319 108.5166 121.9889 129.4885 108.5478 129.4682 121.9726 108.8628 119.5266 120.5776 121.3687 148.6479 112.4957 112.3418 112.1538 112.9567 107.0979 107.6756 110.6258 110.1679 108.1333 110.388 110.2954 113.0528 107.786 107.6413 107.4814 110.2154 110.0867 113.1088 108.5142 107.8855 106.87 128.0643 128.4327 103.4116 109.1959 128.3325 122.4707 109.2709 128.2647 122.4615 109.0359 129.4545 121.1659 109.0781 129.6035 121.2189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 23 23 2 2 23 23 2 2 5 5 1 1 6 6 2 2 7 7 3 3 8 8 1 4 5 9 9 9 15 15 15 19 19 19 12 12 12 19 19 19 12 12 12 15 15 15 1 1 28 28 1 1 26 26 26 26 30 30 25 25 30 30 24 24 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 2 2 2 2 5 5 5 5 23 23 23 23 3 3 3 3 4 4 4 4 5 5 5 5 9 9 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 26 26 26 26 28 28 28 28 25 25 25 25 26 26 26 26 28 28 28 28 3 6 3 6 4 9 4 9 26 28 26 28 4 7 4 7 5 8 5 8 1 9 1 9 10 10 12 11 13 14 10 13 14 10 13 14 16 17 18 16 17 18 20 21 22 20 21 22 24 27 24 27 25 29 25 29 28 31 28 31 23 27 23 27 23 29 23 29 -1.5828 -147.5741 -173.9476 40.0611 -1.2398 -145.4648 171.1388 26.9138 9.5582 -174.5076 -161.1687 14.7655 3.9314 -176.8799 149.66 -31.1514 -4.6757 176.5568 176.2159 -2.5516 3.7115 147.4948 -177.4101 -33.6268 33.581 -106.4358 -3.0823 69.1418 -52.9006 -168.9902 65.0426 -174.9182 -55.4124 -62.6536 57.3857 176.8914 56.7547 175.7602 -63.878 -175.4498 -56.4443 63.9175 -172.3284 -52.6615 66.8105 59.7944 179.4613 -61.0668 175.8483 2.6405 -0.8785 -174.0863 -176.0245 7.6334 0.6857 -175.6564 -0.3243 179.0577 -179.9808 -0.5988 0.7751 174.6487 -179.5443 -5.6707 -0.2512 176.4537 -179.6762 -2.9713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00050 0.00235 0.00341 0.00386 0.00402 0.00465 0.00503 0.00577 0.00652 0.01138 0.01189 0.01237 0.01261 0.01568 0.01667 0.01751 0.01894 0.02435 0.03162 0.03386 0.04332 0.04820 0.05432 0.05581 0.06025 0.06085 0.06178 0.06188 0.06921 0.08318 0.09085 0.09296 0.09528 0.09660 0.10325 0.10661 0.10795 0.10843 0.10962 0.12729 0.13404 0.13779 0.14556 0.15787 0.16067 0.16851 0.17035 0.19339 0.20139 0.20685 0.21189 0.22210 0.22653 0.25148 0.29741 0.29787 0.30086 0.30492 0.30693 0.30969 0.33843 0.33997 0.34140 0.34208 0.34351 0.34481 0.34746 0.36424 0.37686 0.37742 0.38073 0.38131 0.38351 0.38655 0.39333 0.40070 0.41482 0.43234 0.44244 0.46193 0.47862 0.49561 0.49641 0.55295 0.57337 0.60693 Angle between quadratic step and forces= 78.98 degrees. 1 2 0.00014804 0.00000002 0.00000001 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 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 2.66491 2.66409 2.85496 2.63472 1.91158 2.54688 2.05313 2.63603 2.05304 1.91477 4.82271 2.10957 2.72445 2.72220 2.72831 2.07859 2.08075 2.08096 2.08098 2.10996 2.08168 2.07735 2.10516 2.73617 2.73382 2.55852 2.63363 2.05501 2.63179 2.05511 1.90434 1.90379 1.83214 2.22241 2.22005 1.90060 2.09923 2.11066 1.89397 2.12911 2.26000 1.89452 2.25965 2.12882 1.90001 2.08613 2.10448 2.11828 2.59439 1.96342 1.96073 1.95745 1.97147 1.86921 1.87929 1.93078 1.92279 1.88728 1.92663 1.92502 1.97314 1.88122 1.87869 1.87590 1.92362 1.92138 1.97412 1.89393 1.88296 1.86523 2.23514 2.24157 1.80487 1.90583 2.23982 2.13752 1.90714 2.23864 2.13736 1.90304 2.25941 2.11474 1.90377 2.26201 2.11567 -0.02763 -2.57565 -3.03596 0.69920 -0.02164 -2.53884 2.98694 0.46973 0.16682 -3.04573 -2.81292 0.25771 0.06862 -3.08714 2.61206 -0.54369 -0.08161 3.08150 3.07555 -0.04453 0.06478 2.57427 -3.09639 -0.58690 0.58610 -1.85766 -0.05380 1.20675 -0.92329 -2.94944 1.13521 -3.05290 -0.96713 -1.09351 1.00157 3.08734 0.99056 3.06760 -1.11488 -3.06218 -0.98514 1.11557 -3.00770 -0.91912 1.16606 1.04361 3.13219 -1.06582 3.06913 0.04609 -0.01533 -3.03838 -3.07221 0.13323 0.01197 -3.06578 -0.00566 3.12515 -3.14126 -0.01045 0.01353 3.04820 -3.13364 -0.09897 -0.00438 3.07970 -3.13594 -0.05186 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00008 -0.00009 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 -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 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00005 0.00006 0.00000 -0.00000 -0.00004 -0.00005 -0.00006 -0.00003 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00008 -0.00009 0.00030 -0.00018 -0.00017 -0.00017 -0.00002 -0.00005 -0.00004 -0.00002 -0.00005 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00009 0.00002 0.00006 -0.00004 -0.00008 -0.00002 -0.00006 0.00000 -0.00004 0.00004 -0.00001 -0.00001 -0.00005 -0.00005 -0.00009 0.00001 0.00005 0.00005 0.00009 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00008 -0.00009 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 -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 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00005 0.00006 0.00000 -0.00000 -0.00004 -0.00005 -0.00006 -0.00003 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00008 -0.00009 0.00030 -0.00018 -0.00017 -0.00017 -0.00002 -0.00005 -0.00004 -0.00002 -0.00005 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00009 0.00002 0.00006 -0.00004 -0.00008 -0.00002 -0.00006 0.00000 -0.00004 0.00004 -0.00001 -0.00001 -0.00005 -0.00005 -0.00009 0.00001 0.00005 0.00005 0.00009 2.66491 2.66409 2.85496 2.63472 1.91158 2.54688 2.05313 2.63603 2.05304 1.91477 4.82346 2.10957 2.72445 2.72220 2.72831 2.07859 2.08075 2.08096 2.08098 2.10996 2.08168 2.07735 2.10516 2.73617 2.73382 2.55852 2.63363 2.05501 2.63179 2.05511 1.90434 1.90379 1.83214 2.22242 2.22004 1.90060 2.09922 2.11065 1.89397 2.12910 2.26000 1.89452 2.25965 2.12882 1.90001 2.08614 2.10447 2.11820 2.59430 1.96342 1.96073 1.95745 1.97147 1.86919 1.87931 1.93078 1.92280 1.88728 1.92664 1.92502 1.97314 1.88122 1.87869 1.87591 1.92362 1.92138 1.97412 1.89393 1.88295 1.86523 2.23516 2.24156 1.80487 1.90583 2.23983 2.13752 1.90714 2.23864 2.13736 1.90304 2.25940 2.11474 1.90377 2.26202 2.11566 -0.02762 -2.57564 -3.03591 0.69926 -0.02164 -2.53884 2.98689 0.46969 0.16676 -3.04577 -2.81293 0.25773 0.06861 -3.08713 2.61205 -0.54369 -0.08160 3.08150 3.07554 -0.04454 0.06477 2.57428 -3.09639 -0.58689 0.58602 -1.85774 -0.05350 1.20657 -0.92346 -2.94961 1.13518 -3.05295 -0.96717 -1.09353 1.00152 3.08729 0.99056 3.06760 -1.11488 -3.06218 -0.98514 1.11558 -3.00771 -0.91913 1.16605 1.04359 3.13217 -1.06583 3.06917 0.04617 -0.01532 -3.03832 -3.07225 0.13314 0.01195 -3.06584 -0.00566 3.12510 -3.14122 -0.01046 0.01352 3.04814 -3.13368 -0.09906 -0.00437 3.07975 -3.13589 -0.05177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000572 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.709049e-10 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 2 2 3 3 4 4 5 9 10 11 11 11 12 12 15 15 15 19 19 19 23 23 24 24 24 25 25 26 28 2 5 23 3 6 4 7 5 8 9 10 12 12 15 19 13 14 16 17 18 20 21 22 26 28 25 26 30 28 31 27 29 1.4102 1.4098 1.5108 1.3942 1.0116 1.3478 1.0865 1.3949 1.0864 1.0133 2.5521 1.1163 1.4417 1.4405 1.4438 1.0999 1.1011 1.1012 1.1012 1.1165 1.1016 1.0993 1.114 1.4479 1.4467 1.3539 1.3937 1.0875 1.3927 1.0875 1.0077 1.0074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 5 9 12 12 15 10 10 10 11 11 13 11 11 11 16 16 17 11 11 11 20 20 21 1 1 26 25 25 26 24 24 28 23 23 24 23 23 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 5 23 23 3 6 6 4 7 7 5 8 8 4 9 9 10 12 15 19 19 11 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 26 28 28 26 30 30 28 31 31 24 27 27 25 29 29 104.9741 127.3349 127.1995 108.8965 120.2768 120.9319 108.5166 121.9889 129.4885 108.5478 129.4682 121.9726 108.8628 119.5266 120.5776 121.3687 148.6479 112.4957 112.3418 112.1538 112.9567 107.0979 107.6756 110.6258 110.1679 108.1333 110.388 110.2954 113.0528 107.786 107.6413 107.4814 110.2154 110.0867 113.1088 108.5142 107.8855 106.87 128.0643 128.4327 103.4116 109.1959 128.3325 122.4707 109.2709 128.2647 122.4615 109.0359 129.4545 121.1659 109.0781 129.6035 121.2189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 23 23 2 2 23 23 2 2 5 5 1 1 6 6 2 2 7 7 3 3 8 8 1 4 5 9 9 9 15 15 15 19 19 19 12 12 12 19 19 19 12 12 12 15 15 15 1 1 28 28 1 1 26 26 26 26 30 30 25 25 30 30 24 24 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 2 2 2 2 5 5 5 5 23 23 23 23 3 3 3 3 4 4 4 4 5 5 5 5 9 9 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 26 26 26 26 28 28 28 28 25 25 25 25 26 26 26 26 28 28 28 3 6 3 6 4 9 4 9 26 28 26 28 4 7 4 7 5 8 5 8 1 9 1 9 10 10 12 11 13 14 10 13 14 10 13 14 16 17 18 16 17 18 20 21 22 20 21 22 24 27 24 27 25 29 25 29 28 31 28 31 23 27 23 27 23 29 23 -1.5828 -147.5741 -173.9476 40.0611 -1.2398 -145.4648 171.1388 26.9138 9.5582 -174.5076 -161.1687 14.7655 3.9314 -176.8799 149.66 -31.1514 -4.6757 176.5568 176.2159 -2.5516 3.7115 147.4948 -177.4101 -33.6268 33.581 -106.4358 -3.0823 69.1418 -52.9006 -168.9902 65.0426 -174.9182 -55.4124 -62.6536 57.3857 176.8914 56.7547 175.7602 -63.878 -175.4498 -56.4443 63.9175 -172.3284 -52.6615 66.8105 59.7944 179.4613 -61.0668 175.8483 2.6405 -0.8785 -174.0863 -176.0245 7.6334 0.6857 -175.6564 -0.3243 179.0577 -179.9808 -0.5988 0.7751 174.6487 -179.5443 -5.6707 -0.2512 176.4537 -179.6762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 295 A 281 A 281 469 295 53 52 900.5883404042 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0234166950 0.000000 1.410209 0.000000 2.281688 1.394234 0.000000 2.281415 2.225722 1.347752 0.000000 1.409774 2.236855 2.226726 1.394928 0.000000 2.109596 1.011567 2.101680 3.128288 3.137717 0.000000 3.312471 2.174684 1.086471 2.204362 3.290463 2.536217 0.000000 3.312244 3.289492 2.204135 1.086420 2.175101 4.163343 2.729502 0.000000 2.102882 3.127454 3.121703 2.100127 1.013254 4.046348 4.157190 2.539675 0.000000 3.319562 4.294787 4.719096 4.120916 3.198728 5.109099 5.671594 4.611829 2.552066 0.000000 4.236360 4.642390 5.086391 4.926904 4.450250 5.326651 5.777449 5.462117 4.141863 2.140148 0.000000 3.848640 4.666256 5.257074 4.891626 4.043034 5.364355 6.137445 5.469008 3.553195 1.116337 1.441717 0.000000 3.554938 4.409257 5.264715 5.075107 4.098579 4.946607 6.167059 5.818458 3.779230 1.782724 2.098968 1.099943 0.000000 4.859748 5.751423 6.315225 5.852634 4.959933 6.445527 7.202674 6.339298 4.333134 1.790258 2.094172 1.101085 1.782172 0.000000 5.180561 5.537887 5.658998 5.312589 5.043835 6.330943 6.262554 5.581486 4.597322 2.751375 1.440528 2.396439 3.350608 2.628049 0.000000 5.974408 6.481586 6.659925 6.218876 5.813867 7.270403 7.315443 6.449562 5.235080 3.096765 2.095952 2.641310 3.630735 2.390739 1.101197 0.000000 5.786808 5.899129 5.932615 5.752673 5.703719 6.634309 6.367116 5.988433 5.387513 3.765982 2.094815 3.349842 4.178206 3.624506 1.101209 1.779363 0.000000 4.929689 5.323380 5.217328 4.667638 4.502358 6.218705 5.834351 4.765670 3.984127 2.629748 2.140428 2.743454 3.763979 3.064748 1.116544 1.790123 1.788305 0.000000 3.452969 3.484808 3.920436 4.058244 3.834724 4.118530 4.500949 4.714946 3.855134 2.732023 1.443759 2.396969 2.648776 3.350451 2.393345 3.348957 2.632556 2.739063 0.000000 4.317584 4.043352 4.332552 4.654133 4.693137 4.570554 4.673424 5.233304 4.796451 3.763571 2.096914 3.347766 3.623074 4.174244 2.658293 3.643801 2.417874 3.114203 1.101579 0.000000 3.040173 3.062124 3.864814 4.204559 3.812213 3.499181 4.487533 5.047713 3.986346 3.011858 2.093567 2.605347 2.376046 3.613475 3.345385 4.175969 3.641647 3.739020 1.099285 1.786324 0.000000 2.876668 2.880829 3.022684 3.010343 2.959593 3.696053 3.657201 3.608789 3.037306 2.635100 2.141945 2.766251 3.126772 3.772523 2.717332 3.743052 3.037965 2.590628 1.114003 1.791156 1.777694 0.000000 1.510777 2.618269 3.748542 3.745078 2.616352 2.940293 4.728265 4.721687 2.880984 3.181211 4.193784 3.471162 2.809446 4.351813 5.372469 5.980261 6.092992 5.351173 3.738363 4.707652 3.061670 3.568336 0.000000 3.782535 4.601202 5.890782 6.028061 4.901653 4.597763 6.768561 7.005709 4.988264 4.303461 4.909036 4.069718 3.006001 4.606651 6.275349 6.631018 6.984287 6.603617 4.811356 5.676163 3.917884 5.133376 2.314103 0.000000 3.783099 4.918286 6.050427 5.892421 4.596530 5.111561 7.040164 6.761806 4.476331 3.892118 5.045814 3.903436 2.998670 4.293186 6.262508 6.510579 7.125833 6.440134 5.161544 6.161323 4.469746 5.314516 2.312901 1.353910 0.000000 2.660127 3.264231 4.596875 4.902039 3.947670 3.230753 5.421931 5.935211 4.248548 3.956933 4.401487 3.836755 2.892400 4.653368 5.767607 6.336427 6.373855 6.007525 3.932336 4.752546 2.970612 4.126742 1.447918 1.393658 2.239680 0.000000 3.047973 3.215010 4.585482 5.141630 4.414997 2.979173 5.254546 6.205005 4.839804 4.514600 4.519288 4.260732 3.354351 5.130674 5.910824 6.560081 6.358557 6.238026 3.840451 4.467595 2.768766 4.147538 2.228548 2.100344 3.185144 1.007733 0.000000 2.663162 3.966500 4.933863 4.617862 3.275234 4.339471 5.975533 5.440370 3.148931 3.156560 4.647899 3.528432 2.873261 4.112695 5.738120 6.116630 6.625791 5.696512 4.613450 5.672463 4.069713 4.491716 1.446674 2.239921 1.392684 2.271789 3.261749 0.000000 3.057909 4.451048 5.205423 4.643807 3.250642 4.934316 6.280173 5.316693 2.924969 3.252119 5.073661 3.856651 3.432930 4.316027 5.980907 6.291612 6.940215 5.787969 5.150311 6.238989 4.773862 4.884727 2.228445 3.186107 2.099748 3.262773 4.239956 1.007444 0.000000 4.769584 5.438513 6.774062 7.016940 5.944635 5.314664 7.584240 8.014627 6.046119 5.155628 5.475724 4.743355 3.644951 5.171202 6.875254 7.169342 7.513223 7.336026 5.423558 6.175510 4.476559 5.900911 3.350793 1.087463 2.200452 2.179945 2.501159 3.299858 4.208000 0.000000 4.771134 5.967152 7.050171 6.784515 5.437783 6.180161 8.063372 7.586773 5.187590 4.461810 5.725185 4.462792 3.639477 4.609557 6.858987 6.953408 7.780943 7.046647 6.037159 7.047799 5.415169 6.217188 3.349493 2.199877 1.087515 3.299570 4.207195 2.179011 2.499610 2.701888 0.000000 C8H17BN5(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 0 176.93009999999998 AuxInfo=1/0/N:3,4,24,25,1,23,2,5,26,28;12,15,19,11/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3;/rA:31nC3NC3C3NHHHHHNCHHCHHHCHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s10s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s1;;s24;s23s24;s26;s23s25;s28;s24;s25;/rC:-.4213,1.4733,.1109;.1437,2.1981,-.9588;1.2045,2.9629,-.4755;1.3774,2.6782,.8304;.3645,1.8075,1.2326;-.4419,2.5374,-1.7106;1.761,3.6436,-1.1138;2.1339,3.0391,1.5216;.5379,1.1098,1.9466;.7687,-1.363,1.3592;1.8339,-2.0829,-.3518;.7399,-2.1654,.5836;-.224,-2.0758,.0613;.7584,-3.1351,1.1048;3.1116,-2.3123,.2728;3.1215,-3.2908,.7778;3.9115,-2.3161,-.484;3.3723,-1.5367,1.0326;1.8129,-.857,-1.1142;2.5763,-.8892,-1.9077;.8279,-.7207,-1.5828;2.0032,.0477,-.4927;-1.5057,.4241,.0352;-2.9743,-1.1795,-.7564;-3.0446,-1.2091,.5954;-2.0639,-.1991,-1.1465;-1.812,-.077,-2.1146;-2.1774,-.2549,1.1217;-2.1258,-.0869,2.1137;-3.5177,-1.7903,-1.4735;-3.665,-1.8438,1.2238; 0.6481830 0.5865733 0.3759304 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -613.068096239906 -613.068096240 1 0.7555 6.063173964644e+02 -3.224276769051e+03 1.104326352638e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572682384 LenY= 1572594918 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. 0.7555 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9323 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.50D-14 1.04D-09 XBig12= 1.31D+02 3.75D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.50D-14 1.04D-09 XBig12= 1.69D+01 4.16D-01. 93 vectors produced by pass 2 Test12= 2.50D-14 1.04D-09 XBig12= 3.82D-01 1.12D-01. 93 vectors produced by pass 3 Test12= 2.50D-14 1.04D-09 XBig12= 5.42D-03 1.67D-02. 93 vectors produced by pass 4 Test12= 2.50D-14 1.04D-09 XBig12= 6.82D-05 1.03D-03. 93 vectors produced by pass 5 Test12= 2.50D-14 1.04D-09 XBig12= 6.62D-07 1.02D-04. 92 vectors produced by pass 6 Test12= 2.50D-14 1.04D-09 XBig12= 5.95D-09 8.79D-06. 48 vectors produced by pass 7 Test12= 2.50D-14 1.04D-09 XBig12= 5.77D-11 6.88D-07. 10 vectors produced by pass 8 Test12= 2.50D-14 1.04D-09 XBig12= 4.96D-13 5.20D-08. 3 vectors produced by pass 9 Test12= 2.50D-14 1.04D-09 XBig12= 4.26D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 711 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.441 30.543 131.198 3.019 -5.462 125.424 133.482 24.771 130.155 3.886 -5.329 157.810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C N C C N H H H H H N C H H C H H H C H H H B C C N H N H H H 13 14 13 13 14 1 1 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 11 13 13 14 1 14 1 1 1 0.07540 0.05792 -0.00431 -0.00388 0.07584 0.00320 -0.00038 -0.00039 0.00360 0.00005 -0.00004 -0.00019 0.00008 0.00006 -0.00003 0.00000 -0.00000 0.00001 0.00040 0.00020 0.00009 0.00009 -0.01594 -0.00230 -0.00235 0.02139 -0.00114 0.02151 -0.00115 -0.00016 -0.00019 84.76647 18.71337 -4.85015 -4.35917 24.50433 14.30886 -1.70296 -1.72114 16.07850 0.23121 -0.01136 -0.21660 0.34141 0.25561 -0.02885 0.00425 -0.00335 0.02556 0.44796 0.89326 0.38582 0.42130 -22.85782 -2.58917 -2.64172 6.91130 -5.10135 6.95005 -5.15391 -0.73391 -0.83376 30.24678 6.67740 -1.73065 -1.55546 8.74375 5.10576 -0.60766 -0.61415 5.73721 0.08250 -0.00405 -0.07729 0.12182 0.09121 -0.01029 0.00152 -0.00120 0.00912 0.15984 0.31874 0.13767 0.15033 -8.15624 -0.92388 -0.94263 2.46612 -1.82029 2.47995 -1.83904 -0.26188 -0.29751 28.27505 6.24211 -1.61784 -1.45406 8.17377 4.77292 -0.56805 -0.57411 5.36321 0.07712 -0.00379 -0.07225 0.11388 0.08526 -0.00962 0.00142 -0.00112 0.00852 0.14942 0.29796 0.12870 0.14053 -7.62455 -0.86365 -0.88118 2.30536 -1.70163 2.31829 -1.71916 -0.24481 -0.27811 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 0.061675 -0.036293 0.000681 0.013463 -0.011528 -0.010182 0.000471 0.003704 -0.016804 -0.001803 -0.000051 -0.001150 -0.002361 -0.000816 0.000359 0.000070 0.000483 0.000847 0.000501 0.000720 -0.001778 0.005144 0.030438 0.004274 0.002122 0.061407 -0.004184 0.038685 -0.004829 0.000179 0.000500 0.205500 0.085387 0.008905 -0.005070 0.047840 -0.012076 0.001666 -0.001949 -0.001235 0.003690 0.001678 0.003378 0.005405 0.001899 0.000577 0.000551 0.000192 0.000154 0.001621 -0.000035 0.002201 -0.001176 0.004197 0.002012 0.004105 0.018049 -0.006031 0.043964 -0.005192 0.000491 0.000562 -0.267175 -0.049094 -0.009587 -0.008394 -0.036312 0.022258 -0.002137 -0.001756 0.018039 -0.001888 -0.001627 -0.002228 -0.003045 -0.001082 -0.000936 -0.000621 -0.000675 -0.001001 -0.002122 -0.000685 -0.000423 -0.003968 -0.034636 -0.006287 -0.006227 -0.079456 0.010215 -0.082649 0.010020 -0.000670 -0.001062 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 -0.447837 -0.253476 0.002414 0.000688 -0.256234 -0.010618 0.004827 0.003917 -0.009587 -0.002911 -0.002277 -0.002001 -0.001042 -0.000911 -0.001413 -0.000907 -0.001019 -0.001554 -0.004055 -0.001826 -0.003473 -0.005630 -0.016295 -0.003057 -0.002810 -0.116945 -0.000119 -0.118293 -0.000063 0.002085 0.002282 -0.142434 -0.195505 -0.001080 -0.000622 -0.212608 0.016893 -0.001972 0.003374 0.004432 0.001583 -0.000275 0.000614 0.000055 0.000227 0.000041 0.000122 -0.000153 0.000435 -0.002215 -0.001557 -0.003187 -0.002251 -0.001596 0.000369 -0.001390 0.030251 -0.000342 0.010678 -0.001489 0.001382 -0.001354 0.167422 0.242169 -0.000317 0.001989 0.244227 -0.009876 -0.002732 0.001488 -0.020420 -0.002973 0.000503 -0.000775 0.000008 -0.000680 -0.000016 -0.000162 0.000127 -0.000324 0.002461 0.001125 0.004833 0.001291 0.003229 0.001203 0.000627 -0.019284 0.000693 -0.016484 -0.001119 0.001686 -0.001187 -0.1217 -0.3937 0.9112 0.7667 0.5457 0.3382 -0.6304 0.7397 0.2354 -0.3205 -0.3199 0.6404 -43.006 -42.93 85.936 -15.345 -15.318 30.664 -14.345 -14.32 28.665 1 C 13 0.8014 0.2077 0.5609 0.2705 0.7105 -0.6496 -0.5334 0.6724 0.5132 -0.2388 -0.2325 0.4713 -9.21 -8.969 18.178 -3.286 -3.2 6.486 -3.072 -2.992 6.064 2 N 14 0.1026 0.0037 0.9947 0.9587 -0.2669 -0.0979 0.2652 0.9637 -0.0309 -0.0097 1.0E-4 0.0096 -1.302 0.016 1.285 -0.464 0.006 0.459 -0.434 0.005 0.429 3 C 13 0.0375 -0.4256 0.9041 -0.0203 0.9043 0.4265 0.9991 0.0343 -0.0252 -0.0094 -0.0041 0.0135 -1.255 -0.556 1.812 -0.448 -0.199 0.647 -0.419 -0.186 0.604 4 C 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-0.0016 0.0033 -0.067 -0.061 0.128 -0.024 -0.022 0.046 -0.022 -0.02 0.043 11 N 14 -0.4569 -0.0382 0.8887 0.8148 0.3828 0.4354 -0.3568 0.923 -0.1438 -0.0025 -0.0018 0.0043 -0.337 -0.236 0.573 -0.12 -0.084 0.205 -0.112 -0.079 0.191 12 C 13 -0.0985 -0.0131 0.9951 0.9865 0.13 0.0994 -0.1307 0.9914 1.0E-4 -0.0031 -0.0025 0.0055 -1.627 -1.33 2.957 -0.581 -0.475 1.055 -0.543 -0.444 0.986 13 H 1 -0.1862 0.1565 0.97 0.9399 0.3159 0.1295 -0.2861 0.9358 -0.2059 -0.0012 -0.0011 0.0023 -0.659 -0.582 1.241 -0.235 -0.208 0.443 -0.22 -0.194 0.414 14 H 1 0.5999 0.5441 -0.5866 0.4227 0.407 0.8098 -0.6793 0.7337 -0.0142 -0.001 -9.0E-4 0.0019 -0.129 -0.124 0.253 -0.046 -0.044 0.09 -0.043 -0.041 0.084 15 C 13 0.0283 0.1553 0.9875 0.7948 0.5956 -0.1164 -0.6062 0.7881 -0.1066 -6.0E-4 -6.0E-4 0.0013 -0.343 -0.335 0.678 -0.122 -0.119 0.242 -0.115 -0.112 0.226 16 H 1 0.4552 0.4082 0.7913 0.4768 0.6388 -0.6038 0.752 -0.6521 -0.0962 -7.0E-4 -7.0E-4 0.0014 -0.372 -0.367 0.739 -0.133 -0.131 0.264 -0.124 -0.123 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1.86027 1.86718 1.89125 1.89708 1.90256 1.91014 1.91479 1.93670 1.93776 1.94710 1.96045 1.96852 1.97259 1.97942 1.98129 1.99348 1.99621 2.02907 2.04508 2.05131 2.06663 2.08008 2.08726 2.09541 2.10144 2.10567 2.12282 2.12927 2.13404 2.13725 2.16562 2.25847 2.26721 2.27558 2.29599 2.30235 2.33654 2.34706 2.36751 2.39917 2.40072 2.41316 2.42863 2.45287 2.47322 2.48597 2.50060 2.51559 2.52602 2.53174 2.55432 2.58112 2.58506 2.63967 2.70282 2.72845 2.73862 2.74606 2.75926 2.76975 2.80736 2.82251 2.82410 2.83368 2.84652 2.85973 2.87761 2.92086 2.95921 2.96407 2.96782 2.98941 2.99223 3.00052 3.01550 3.02232 3.03439 3.08461 3.12726 3.15734 3.16721 3.22930 3.25148 3.25959 3.27628 3.27853 3.33230 3.48856 3.49712 3.63638 3.66875 3.69876 2-A. 2.74105930e-01 5.25363101e-01 8.64061154e-02 1.39440690e+02 3.05427230e+01 1.31197767e+02 3.01927147e+00 -5.46217700e+00 1.25423799e+02 -3.9788 -1.6826 0.0003 0.0005 0.0007 4.8619 23.6698 40.1040 48.2231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4258 40.0721 48.2072 61.7133 83.1936 89.5669 100.3432 105.3246 125.8113 232.5536 262.8822 283.9045 303.3365 335.1735 349.9452 356.9779 388.2251 428.3972 436.2432 443.0046 462.3318 475.8500 493.6702 583.4101 616.1377 620.7271 700.9774 702.2579 803.8154 853.4470 859.2080 876.6075 878.1513 902.4752 911.8974 1045.9447 1049.7399 1073.8653 1079.9225 1090.8619 1094.4162 1125.0995 1126.4897 1133.5900 1137.0924 1145.9346 1157.0547 1191.9406 1207.6615 1265.1489 1332.0802 1341.1635 1347.4636 1366.6941 1381.8107 1398.4181 1423.8049 1435.9118 1437.2556 1442.3543 1459.9230 1460.9175 1467.1492 1473.0101 1486.8657 1491.7461 1496.6450 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AuxInfo=1/0/N:3,4,24,25,1,23,2,5,26,28;12,15,19,11/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3;/rA:31nC3NC3C3NHHHHHNCHHCHHHCHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s10s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s1;;s24;s23s24;s26;s23s25;s28;s24;s25;/rC:.4727,1.4764,-.03;.0528,2.1696,1.1241;-.9515,3.0695,.7699;-1.2335,2.9033,-.5375;-.3426,1.9705,-1.0685;.7158,2.3917,1.8551;-1.3942,3.751,1.491;-1.9902,3.3883,-1.1478;-.631,1.3495,-1.8154;-1.0783,-1.1262,-1.3866;-2.1037,-1.866,.3401;-1.0842,-1.9841,-.6724;-.0856,-2.0296,-.2134;-1.2348,-2.9049,-1.2572;-3.4345,-1.9207,-.2087;-3.5765,-2.8522,-.7786;-4.182,-1.9035,.5997;-3.6606,-1.0677,-.8929;-1.9093,-.7097,1.1825;-2.6212,-.727,2.0229;-.8883,-.7068,1.5899;-2.0436,.254,.64;1.4459,.3231,-.1027;2.7878,-1.4726,.4717;2.7706,-1.406,-.8805;2.0092,-.44,.9912;1.8317,-.3677,1.9806;1.9753,-.334,-1.2778;1.8798,-.0867,-2.2498;3.3088,-2.1865,1.1053;3.2822,-2.0489,-1.593; Gaussian 16 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C8H17BN5)] 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 0 176.93009999999998 AuxInfo=1/0/N:3,4,24,25,1,23,2,5,26,28;12,15,19,11/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3;/rA:31nC3NC3C3NHHHHHNCHHCHHHCHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s10s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s1;;s24;s23s24;s26;s23s25;s28;s24;s25;/rC:.4727,1.4764,-.03;.0528,2.1696,1.1241;-.9515,3.0695,.7699;-1.2335,2.9033,-.5375;-.3426,1.9705,-1.0685;.7158,2.3917,1.8551;-1.3942,3.751,1.491;-1.9902,3.3883,-1.1478;-.631,1.3495,-1.8154;-1.0783,-1.1262,-1.3866;-2.1037,-1.866,.3401;-1.0842,-1.9841,-.6724;-.0856,-2.0296,-.2134;-1.2348,-2.9049,-1.2572;-3.4345,-1.9207,-.2087;-3.5765,-2.8522,-.7786;-4.182,-1.9035,.5997;-3.6606,-1.0677,-.8929;-1.9093,-.7097,1.1825;-2.6212,-.727,2.0229;-.8883,-.7068,1.5899;-2.0436,.254,.64;1.4459,.3231,-.1027;2.7878,-1.4726,.4717;2.7706,-1.406,-.8805;2.0091,-.44,.9912;1.8317,-.3677,1.9806;1.9753,-.334,-1.2778;1.8798,-.0867,-2.2498;3.3088,-2.1865,1.1053;3.2822,-2.0489,-1.593; chk=86_TMA_a.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 14 12 12 14 1 1 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 11 12 12 14 1 14 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 3 0 0 2 1 2 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "86_TMA_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 759 A 672 A 672 1003 759 53 52 900.5883404042 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0234166950 0.000000 1.410209 0.000000 2.281688 1.394234 0.000000 2.281415 2.225722 1.347752 0.000000 1.409774 2.236855 2.226726 1.394928 0.000000 2.109596 1.011567 2.101680 3.128288 3.137717 0.000000 3.312471 2.174684 1.086471 2.204362 3.290463 2.536217 0.000000 3.312244 3.289492 2.204135 1.086420 2.175101 4.163343 2.729502 0.000000 2.102882 3.127454 3.121703 2.100127 1.013254 4.046348 4.157190 2.539675 0.000000 3.319562 4.294787 4.719096 4.120916 3.198728 5.109099 5.671594 4.611829 2.552066 0.000000 4.236360 4.642390 5.086391 4.926904 4.450250 5.326651 5.777449 5.462117 4.141863 2.140148 0.000000 3.848640 4.666256 5.257074 4.891626 4.043034 5.364355 6.137445 5.469008 3.553195 1.116337 1.441717 0.000000 3.554938 4.409257 5.264715 5.075107 4.098579 4.946607 6.167059 5.818458 3.779230 1.782724 2.098968 1.099943 0.000000 4.859748 5.751423 6.315225 5.852634 4.959933 6.445527 7.202674 6.339298 4.333134 1.790258 2.094172 1.101085 1.782172 0.000000 5.180561 5.537887 5.658998 5.312589 5.043835 6.330943 6.262554 5.581486 4.597322 2.751375 1.440528 2.396439 3.350608 2.628049 0.000000 5.974408 6.481586 6.659925 6.218876 5.813867 7.270403 7.315443 6.449562 5.235080 3.096765 2.095952 2.641310 3.630735 2.390739 1.101197 0.000000 5.786808 5.899129 5.932615 5.752673 5.703719 6.634309 6.367116 5.988433 5.387513 3.765982 2.094815 3.349842 4.178206 3.624506 1.101209 1.779363 0.000000 4.929689 5.323380 5.217328 4.667638 4.502358 6.218705 5.834351 4.765670 3.984127 2.629748 2.140428 2.743454 3.763979 3.064748 1.116544 1.790123 1.788305 0.000000 3.452969 3.484808 3.920436 4.058244 3.834724 4.118530 4.500949 4.714946 3.855134 2.732023 1.443759 2.396969 2.648776 3.350451 2.393345 3.348957 2.632556 2.739063 0.000000 4.317584 4.043352 4.332552 4.654133 4.693137 4.570554 4.673424 5.233304 4.796451 3.763571 2.096914 3.347766 3.623074 4.174244 2.658293 3.643801 2.417874 3.114203 1.101579 0.000000 3.040173 3.062124 3.864814 4.204559 3.812213 3.499181 4.487533 5.047713 3.986346 3.011858 2.093567 2.605347 2.376046 3.613475 3.345385 4.175969 3.641647 3.739020 1.099285 1.786324 0.000000 2.876668 2.880829 3.022684 3.010343 2.959593 3.696053 3.657201 3.608789 3.037306 2.635100 2.141945 2.766251 3.126772 3.772523 2.717332 3.743052 3.037965 2.590628 1.114003 1.791156 1.777694 0.000000 1.510777 2.618269 3.748542 3.745078 2.616352 2.940293 4.728265 4.721687 2.880984 3.181211 4.193784 3.471162 2.809446 4.351813 5.372469 5.980261 6.092992 5.351173 3.738363 4.707652 3.061670 3.568336 0.000000 3.782535 4.601202 5.890782 6.028061 4.901653 4.597763 6.768561 7.005709 4.988264 4.303461 4.909036 4.069718 3.006001 4.606651 6.275349 6.631018 6.984287 6.603617 4.811356 5.676163 3.917884 5.133376 2.314103 0.000000 3.783099 4.918286 6.050427 5.892421 4.596530 5.111561 7.040164 6.761806 4.476331 3.892118 5.045814 3.903436 2.998670 4.293186 6.262508 6.510579 7.125833 6.440134 5.161544 6.161323 4.469746 5.314516 2.312901 1.353910 0.000000 2.660127 3.264231 4.596875 4.902039 3.947670 3.230753 5.421931 5.935211 4.248548 3.956933 4.401487 3.836755 2.892400 4.653368 5.767607 6.336427 6.373855 6.007525 3.932336 4.752546 2.970612 4.126742 1.447918 1.393658 2.239680 0.000000 3.047973 3.215010 4.585482 5.141630 4.414997 2.979173 5.254546 6.205005 4.839804 4.514600 4.519288 4.260732 3.354351 5.130674 5.910824 6.560081 6.358557 6.238026 3.840451 4.467595 2.768766 4.147538 2.228548 2.100344 3.185144 1.007733 0.000000 2.663162 3.966500 4.933863 4.617862 3.275234 4.339471 5.975533 5.440370 3.148931 3.156560 4.647899 3.528432 2.873261 4.112695 5.738120 6.116630 6.625791 5.696512 4.613450 5.672463 4.069713 4.491716 1.446674 2.239921 1.392684 2.271789 3.261749 0.000000 3.057909 4.451048 5.205423 4.643807 3.250642 4.934316 6.280173 5.316693 2.924969 3.252119 5.073661 3.856651 3.432930 4.316027 5.980907 6.291612 6.940215 5.787969 5.150311 6.238989 4.773862 4.884727 2.228445 3.186107 2.099748 3.262773 4.239956 1.007444 0.000000 4.769584 5.438513 6.774062 7.016940 5.944635 5.314664 7.584240 8.014627 6.046119 5.155628 5.475724 4.743355 3.644951 5.171202 6.875254 7.169342 7.513223 7.336026 5.423558 6.175510 4.476559 5.900911 3.350793 1.087463 2.200452 2.179945 2.501159 3.299858 4.208000 0.000000 4.771134 5.967152 7.050171 6.784515 5.437783 6.180161 8.063372 7.586773 5.187590 4.461810 5.725185 4.462792 3.639477 4.609557 6.858987 6.953408 7.780943 7.046647 6.037159 7.047799 5.415169 6.217188 3.349493 2.199877 1.087515 3.299570 4.207195 2.179011 2.499610 2.701888 0.000000 C8H17BN5(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 0 176.93009999999998 AuxInfo=1/0/N:3,4,24,25,1,23,2,5,26,28;12,15,19,11/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3;/rA:31nC3NC3C3NHHHHHNCHHCHHHCHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s10s11;s12;s12;s11;s15;s15;s15;s11;s19;s19;s19;s1;;s24;s23s24;s26;s23s25;s28;s24;s25;/rC:-.4213,1.4733,.1109;.1437,2.1981,-.9588;1.2045,2.9629,-.4755;1.3774,2.6782,.8304;.3645,1.8075,1.2326;-.4419,2.5374,-1.7106;1.761,3.6436,-1.1138;2.1339,3.0391,1.5216;.5379,1.1098,1.9466;.7687,-1.363,1.3592;1.8339,-2.0829,-.3518;.7399,-2.1654,.5836;-.224,-2.0758,.0613;.7584,-3.1351,1.1048;3.1116,-2.3123,.2728;3.1215,-3.2908,.7778;3.9115,-2.3161,-.484;3.3723,-1.5367,1.0326;1.8129,-.857,-1.1142;2.5763,-.8892,-1.9077;.8279,-.7207,-1.5828;2.0032,.0477,-.4927;-1.5057,.4241,.0352;-2.9743,-1.1795,-.7564;-3.0446,-1.2091,.5954;-2.0639,-.1991,-1.1465;-1.812,-.077,-2.1146;-2.1774,-.2549,1.1217;-2.1258,-.0869,2.1137;-3.5177,-1.7903,-1.4735;-3.665,-1.8438,1.2238; 0.6481830 0.5865733 0.3759304 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 752 752 752 752 752 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -613.414018537662 -613.572403486790 -0.158384949128 -613.737422369783 -0.165018882993 -613.737731180232 -0.000308810449 -613.737797504148 -0.000066323915 -613.737803099767 -0.000005595619 -613.737803953810 -0.000000854043 -613.737804079217 -0.000000125407 -613.737804107661 -0.000000028444 -613.737804117839 -0.000000010178 -613.737804119456 -0.000000001618 -613.737804119867 -0.000000000411 -613.737804119954 -0.000000000087 -613.737804120009 -0.000000000055 -613.737804120031 -0.000000000022 -613.737804120050 -0.000000000018 -613.737804120 16 0.7558 6.103696813015e+02 -3.229345853881e+03 1.104673444750e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571695408 LenY= 1571118568 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. 0.7558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C N C C N H H H H H N C H H C H H H C H H H B C C N H N H H H 13 14 13 13 14 1 1 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 11 13 13 14 1 14 1 1 1 0.01632 0.02462 -0.00347 -0.00287 0.03924 0.00360 -0.00041 -0.00042 0.00411 0.00002 0.00002 -0.00024 0.00007 0.00005 -0.00002 0.00000 -0.00000 0.00001 0.00022 0.00021 0.00007 0.00007 -0.01586 -0.00240 -0.00232 0.00879 -0.00117 0.00876 -0.00117 -0.00016 -0.00020 18.34369 7.95633 -3.90066 -3.22855 12.67715 16.08742 -1.81319 -1.89474 18.36680 0.07531 0.00632 -0.26645 0.30759 0.22119 -0.02216 0.00740 -0.00253 0.02582 0.24368 0.94966 0.31878 0.31938 -22.74815 -2.69885 -2.61204 2.83915 -5.24848 2.82929 -5.21195 -0.73397 -0.89817 6.54549 2.83902 -1.39185 -1.15203 4.52352 5.74039 -0.64699 -0.67609 6.55373 0.02687 0.00226 -0.09508 0.10976 0.07893 -0.00791 0.00264 -0.00090 0.00921 0.08695 0.33886 0.11375 0.11396 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON01 GRUFOR 2024-09-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-613.7378041 S2=0.755818 S2-1=0. 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