Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 3-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 73 74 374 (5D, 7F) def2SVP 105 105 C1[X(C14H16BN6)] C1[X(C14H16BN6)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 263.0009999999999 0 2 AuxInfo=1/0/N:11,7,9,5,6,34,35,29,31,33,1,4,36,37,3,2,15;17,21,25,16/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,13.1,14.1,15.2,16.2;/rA:37nC3N2N2BC3C3C3HC3HC3HHHNNCHHHCHHHCHHHC3HC3HC3C2C2N1N1/rB:;;s2s3;;;s5;s5;s6;s6;s7s9;s7;s9;s11;s4s5s6;;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;s1s3;s29;s1s2;s31;s1;s33;s33;s34;s35;/rC:2.5733,-.5939,.3808;.4336,-.1004,1.4872;.5256,-1.5633,-.5764;-.1415,-.8865,.4667;-2.3849,-.3735,1.4426;-2.3069,-1.6513,-.5218;-3.7682,-.397,1.44;-1.7788,.1376,2.1936;-3.6882,-1.7081,-.5771;-1.6415,-2.1129,-1.2545;-4.4322,-1.0705,.4153;-4.3141,.1128,2.2338;-4.1702,-2.2447,-1.3943;-5.5233,-1.0978,.3897;-1.6813,-.9914,.4733;-.6952,2.6883,-1.6754;-.0675,3.9521,-1.3653;.582,4.2645,-2.1966;-.8314,4.732,-1.2243;.5567,3.9143,-.4436;.2701,1.66,-1.9802;-.2384,.7234,-2.2574;.8974,1.9639,-2.8314;.9518,1.4359,-1.1275;-1.6359,2.2807,-.6641;-2.3855,3.0703,-.4999;-2.1746,1.376,-.9929;-1.1563,2.0589,.3187;1.8201,-1.4042,-.5971;2.2049,-1.956,-1.4292;1.7308,.0255,1.4226;2.0428,.6402,2.2409;3.918,-.434,.327;4.5399,.5766,-.6547;4.8272,-1.2656,1.2507;5.0029,1.329,-1.3856;5.5042,-1.8848,1.9384; /usr/local/CompChem/Gaussian/g16/g16 Output=8_adduct_TMA.log chk=8_adduct_TMA.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 14 14 11 12 12 12 1 12 1 12 1 1 1 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 12 12 12 14 14 12.0000000 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 2 2 3 0 0 0 1 0 1 0 1 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 0 0 0 2 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 11 15 16 16 16 17 17 17 21 21 21 25 25 25 29 31 33 33 34 35 29 31 33 4 31 4 29 15 7 8 15 9 10 15 11 12 28 11 13 14 27 17 21 25 18 19 20 22 23 24 26 27 28 30 32 34 35 36 37 1.4765 1.4761 1.3552 1.4108 1.3048 1.4109 1.3045 1.5434 1.3834 1.0921 1.3477 1.3836 1.0922 1.348 1.3945 1.0899 2.7558 1.3946 1.0899 1.0917 2.8281 1.4447 1.4429 1.44 1.1003 1.1008 1.1139 1.1012 1.1002 1.1145 1.101 1.103 1.1158 1.07 1.07 1.54 1.54 1.1466 1.1466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 29 29 31 4 4 2 2 3 7 7 8 9 9 10 5 5 11 5 6 6 11 7 7 9 4 4 4 5 5 6 17 17 21 16 16 16 18 18 19 16 16 16 22 22 23 16 16 16 26 26 27 15 8 1 1 3 1 1 2 1 1 34 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 11 11 11 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 27 28 29 29 29 31 31 31 33 33 33 31 33 33 31 29 3 15 15 8 15 15 10 15 15 11 12 12 28 11 13 13 9 14 14 5 6 27 6 27 27 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 25 25 3 30 30 2 32 32 34 35 35 113.9875 122.9979 123.0146 115.0355 114.99 127.5374 116.1953 116.2509 124.3466 120.855 114.7946 124.3377 120.8597 114.8015 119.0575 119.4421 121.5 89.0692 119.0351 119.4522 121.5123 119.3206 120.3451 120.3342 119.5265 119.5409 96.5989 120.8713 84.1463 86.9128 112.2143 112.376 112.5611 110.043 110.2303 113.0453 107.7695 107.6952 107.8787 110.5093 110.3699 113.0108 107.6662 107.6963 107.3813 110.2711 109.9915 113.2036 107.4652 107.6824 108.0272 116.5403 129.8462 124.2373 127.9197 107.843 124.1877 127.9065 107.9057 120.2269 119.8865 119.8865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 33 33 33 33 34 35 34 35 36 37 36 37 16 32 16 32 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 31 31 33 33 29 29 33 33 29 29 31 31 31 31 4 4 29 29 4 4 2 2 2 3 3 3 8 8 15 15 7 15 7 7 7 8 8 8 10 10 15 15 9 9 9 10 10 10 5 5 12 12 5 6 6 13 13 4 5 6 21 21 21 25 25 25 17 17 17 25 25 25 17 17 17 21 21 21 16 26 28 16 26 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 9 9 9 9 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 29 29 29 29 31 31 31 31 33 33 33 33 4 4 31 31 4 4 29 29 15 15 15 15 15 15 7 7 7 7 8 8 15 15 15 15 15 15 9 9 9 9 15 15 15 15 15 15 11 11 11 11 28 11 11 11 11 27 27 27 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 27 27 27 28 28 28 3 30 3 30 2 32 2 32 34 35 34 35 3 15 1 32 2 15 1 30 5 6 27 5 6 27 11 12 11 12 28 28 4 6 27 4 6 27 11 13 11 13 4 5 27 4 5 27 9 14 9 14 25 7 14 7 14 25 25 25 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 28 15 15 15 8 8 8 0.7695 -179.2066 -179.2689 0.755 -0.8634 179.1097 179.175 -0.8519 79.6446 -100.3554 -100.3972 79.6028 1.6164 -176.8438 -0.2039 179.8184 -1.6999 176.7596 0.3724 -179.6474 -1.5624 175.6157 85.4298 179.7989 -3.0229 -93.2088 179.1705 -0.5873 -0.076 -179.8339 -107.3047 71.9828 176.9607 -0.1791 82.677 -2.3541 -179.4938 -96.6378 -179.6034 0.1642 -0.0117 179.7559 -176.9156 0.2237 -81.0776 2.713 179.8523 98.551 0.2817 -179.6701 -179.9656 0.0826 15.183 -0.239 179.7129 179.9984 -0.0498 -48.1413 70.9926 -167.5355 56.3645 175.0935 -64.0869 -175.5893 -56.8603 63.9593 -177.3736 -58.393 61.865 54.6781 173.6587 -66.0833 55.1666 173.5145 -65.5384 -176.9703 -58.6224 62.3247 113.4328 -126.5037 -10.5749 -143.9068 93.9316 -21.8552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 395 A 374 A 637 395 1503.0241915384 37 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 24 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00241 0.00372 0.00683 0.00805 0.01003 0.01103 0.01217 0.01263 0.01427 0.01711 0.01974 0.02138 0.02161 0.02199 0.02230 0.02236 0.02243 0.02313 0.02334 0.02372 0.02606 0.02698 0.02860 0.03450 0.03746 0.04222 0.04886 0.05027 0.05308 0.06166 0.06264 0.06453 0.07217 0.07225 0.07574 0.07579 0.08352 0.08613 0.10620 0.12090 0.12778 0.14984 0.15670 0.15885 0.15975 0.16000 0.16000 0.16000 0.16001 0.16005 0.16014 0.16069 0.16101 0.16265 0.16540 0.18059 0.18729 0.20052 0.21727 0.22002 0.23144 0.23849 0.24733 0.25012 0.25045 0.25250 0.25485 0.28027 0.28585 0.30478 0.32206 0.32300 0.32579 0.33581 0.33594 0.33602 0.33649 0.33655 0.34129 0.34568 0.34613 0.34674 0.34821 0.34821 0.36844 0.37230 0.37518 0.38981 0.39669 0.39948 0.40789 0.42533 0.43343 0.43508 0.44852 0.46607 0.47094 0.48531 0.51428 0.54411 0.62136 0.72606 1.36984 1.62065 -3.33836072e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.70324 2.70257 2.70372 2.65566 2.47660 2.65567 2.47607 2.93859 2.61595 2.06478 2.54193 2.61625 2.06513 2.54250 2.63507 2.05974 5.21137 2.63530 2.05975 2.06327 5.32893 2.72862 2.72947 2.72261 2.07972 2.08057 2.10559 2.08019 2.07977 2.10460 2.08094 2.08394 2.10763 2.08027 2.08025 2.68516 2.68522 2.19546 2.19547 2.04412 2.11964 2.11942 1.99188 1.99167 2.23404 2.02448 2.02439 2.17718 2.10848 1.99746 2.17799 2.10869 1.99648 2.07665 2.08658 2.11995 1.54634 2.07614 2.08676 2.12028 2.08338 2.09998 2.09983 2.08510 2.08398 1.68682 2.11302 1.47804 1.50667 1.95791 1.96044 1.96168 1.92107 1.92447 1.97400 1.88046 1.87879 1.88200 1.92811 1.92359 1.97384 1.88082 1.87563 1.87857 1.92425 1.91890 1.97506 1.87620 1.88283 1.88341 2.03925 2.27401 2.15224 2.05813 2.07282 2.15194 2.05838 2.07286 2.12068 2.12043 2.04206 3.12913 3.12329 3.15798 3.14270 0.02000 -3.12491 -3.12345 0.01483 -0.02157 3.12434 3.12188 -0.01540 0.00486 3.14051 -3.13867 -0.00302 0.02673 -3.08858 0.00022 3.13747 -0.02811 3.08720 0.00258 -3.13568 -0.02356 3.06840 1.50597 3.14107 -0.05016 -1.61258 3.12694 -0.01023 -0.00122 -3.13839 -1.86165 1.26727 3.08786 -0.00325 1.43599 -0.04161 -3.13272 -1.69348 -3.13417 0.00317 -0.00014 3.13720 -3.08720 0.00394 -1.41928 0.04757 3.13871 1.71549 0.00490 -3.13579 -3.14120 0.00130 0.23754 -0.00424 3.13645 -3.14150 -0.00081 -0.86888 1.21005 -2.94926 0.98642 3.05870 -1.11576 -3.06712 -0.99484 1.11389 -3.09819 -1.02161 1.08196 0.95601 3.03258 -1.14702 0.95993 3.02549 -1.15042 -3.09561 -1.03005 1.07722 1.99430 -2.19392 -0.16733 -2.51138 1.63816 -0.38410 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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0.00000 -0.00002 -0.00002 -0.00003 0.00004 -0.00006 -0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00006 -0.00002 0.00004 0.00007 0.00008 0.00008 0.00009 -0.00003 0.00012 0.00002 -0.00005 0.00004 -0.00012 -0.00003 0.00000 -0.00028 -0.00031 0.00008 -0.00014 -0.00018 0.00021 -0.00002 -0.00002 -0.00001 -0.00001 -0.00034 -0.00035 -0.00003 0.00001 -0.00029 -0.00001 0.00002 -0.00028 -0.00003 -0.00003 -0.00001 -0.00000 0.00003 0.00000 -0.00006 0.00006 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00057 0.00000 0.00000 0.00000 0.00000 0.00039 0.00044 0.00046 -0.00004 -0.00004 -0.00002 -0.00005 -0.00005 -0.00003 -0.00032 -0.00030 -0.00028 -0.00031 -0.00029 -0.00027 -0.00040 -0.00046 -0.00031 -0.00043 -0.00048 -0.00034 0.00003 -0.00003 -0.00002 -0.00033 -0.00023 -0.00024 2.70322 2.70255 2.70371 2.65564 2.47660 2.65565 2.47607 2.93859 2.61596 2.06477 2.54192 2.61624 2.06513 2.54250 2.63506 2.05974 5.21251 2.63531 2.05975 2.06327 5.32932 2.72861 2.72947 2.72264 2.07972 2.08057 2.10559 2.08018 2.07977 2.10460 2.08093 2.08395 2.10762 2.08026 2.08024 2.68514 2.68520 2.19547 2.19547 2.04409 2.11965 2.11944 1.99188 1.99167 2.23403 2.02450 2.02438 2.17716 2.10848 1.99748 2.17799 2.10869 1.99648 2.07665 2.08658 2.11995 1.54601 2.07614 2.08676 2.12028 2.08338 2.09998 2.09982 2.08513 2.08395 1.68692 2.11302 1.47830 1.50629 1.95789 1.96045 1.96169 1.92105 1.92449 1.97400 1.88046 1.87878 1.88202 1.92813 1.92361 1.97383 1.88082 1.87560 1.87858 1.92420 1.91893 1.97503 1.87616 1.88281 1.88353 2.03881 2.27407 2.15225 2.05813 2.07280 2.15196 2.05838 2.07284 2.12067 2.12040 2.04210 3.12907 3.12328 3.15799 3.14268 0.02001 -3.12492 -3.12343 0.01483 -0.02157 3.12439 3.12186 -0.01536 0.00493 3.14058 -3.13859 -0.00293 0.02669 -3.08846 0.00023 3.13742 -0.02807 3.08708 0.00255 -3.13568 -0.02384 3.06808 1.50605 3.14093 -0.05033 -1.61236 3.12692 -0.01025 -0.00123 -3.13840 -1.86199 1.26692 3.08783 -0.00325 1.43570 -0.04163 -3.13270 -1.69375 -3.13420 0.00314 -0.00015 3.13720 -3.08716 0.00394 -1.41935 0.04763 3.13874 1.71545 0.00491 -3.13578 -3.14119 0.00130 0.23811 -0.00424 3.13645 -3.14150 -0.00081 -0.86849 1.21049 -2.94880 0.98638 3.05866 -1.11577 -3.06717 -0.99489 1.11386 -3.09850 -1.02191 1.08168 0.95571 3.03230 -1.14730 0.95953 3.02503 -1.15074 -3.09603 -1.03053 1.07688 1.99433 -2.19395 -0.16734 -2.51171 1.63793 -0.38434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.001449 0.000379 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.643930e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 11 15 16 16 16 17 17 17 21 21 21 25 25 25 29 31 33 33 34 35 29 31 33 4 31 4 29 15 7 8 15 9 10 15 11 12 28 11 13 14 27 17 21 25 18 19 20 22 23 24 26 27 28 30 32 34 35 36 37 1.4305 1.4301 1.4307 1.4053 1.3106 1.4053 1.3103 1.555 1.3843 1.0926 1.3451 1.3845 1.0928 1.3454 1.3944 1.09 2.7577 1.3945 1.09 1.0918 2.8199 1.4439 1.4444 1.4407 1.1005 1.101 1.1142 1.1008 1.1006 1.1137 1.1012 1.1028 1.1153 1.1008 1.1008 1.4209 1.421 1.1618 1.1618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 29 29 31 4 4 2 2 3 7 7 8 9 9 10 5 5 11 5 6 6 11 7 7 9 4 4 4 5 5 6 17 17 21 16 16 16 18 18 19 16 16 16 22 22 23 16 16 16 26 26 27 15 8 1 1 3 1 1 2 1 1 34 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 11 11 11 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 27 28 29 29 29 31 31 31 33 33 33 31 33 33 31 29 3 15 15 8 15 15 10 15 15 11 12 12 28 11 13 13 9 14 14 5 6 27 6 27 27 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 25 25 3 30 30 2 32 32 34 35 35 117.1194 121.4464 121.4341 114.1263 114.1141 128.001 115.9943 115.989 124.7432 120.8069 114.4459 124.7897 120.819 114.3901 118.9832 119.5522 121.4641 88.5988 118.9541 119.5623 121.4831 119.3689 120.3199 120.3112 119.4673 119.4031 96.6476 121.0671 84.6857 86.326 112.1801 112.3251 112.396 110.0691 110.2641 113.1018 107.7425 107.6467 107.8309 110.4728 110.2136 113.0927 107.763 107.4657 107.634 110.2513 109.9451 113.1628 107.4981 107.8781 107.9116 116.8403 130.2914 123.314 117.9221 118.7637 123.297 117.9366 118.766 121.5063 121.4917 117.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 33 33 33 34 35 34 36 37 36 16 32 16 -1 -1 -2 179.2861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.9513 180.9391 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 31 31 33 33 29 29 33 33 29 29 31 31 31 31 4 4 29 29 4 4 2 2 2 3 3 3 8 8 15 15 7 15 7 7 7 8 8 8 10 10 15 15 9 9 9 10 10 10 5 5 12 12 5 6 6 13 13 4 5 6 21 21 21 25 25 25 17 17 17 25 25 25 17 17 17 21 21 21 16 26 28 16 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 9 9 9 9 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 25 25 25 25 25 29 29 29 29 31 31 31 31 33 33 33 33 4 4 31 31 4 4 29 29 15 15 15 15 15 15 7 7 7 7 8 8 15 15 15 15 15 15 9 9 9 9 15 15 15 15 15 15 11 11 11 11 28 11 11 11 11 27 27 27 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 27 27 27 28 28 3 30 3 30 2 32 2 32 34 35 34 35 3 15 1 32 2 15 1 30 5 6 27 5 6 27 11 12 11 12 28 28 4 6 27 4 6 27 11 13 11 13 4 5 27 4 5 27 9 14 9 14 25 7 14 7 14 25 25 25 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 28 15 15 15 8 8 1.1458 -179.0439 -178.9606 0.8497 -1.2357 179.0112 178.8708 -0.8824 0.2785 179.9379 -179.8326 -0.1732 1.5313 -176.9628 0.0124 179.7636 -1.6108 176.8834 0.1476 -179.6612 -1.3499 175.8062 86.286 179.9702 -2.8738 -92.394 179.1607 -0.586 -0.0697 -179.8164 -106.6647 72.6092 176.9212 -0.1863 82.2763 -2.3841 -179.4916 -97.029 -179.5745 0.1819 -0.0081 179.7484 -176.8834 0.2259 -81.3189 2.7257 179.835 98.2902 0.2808 -179.6673 -179.9775 0.0744 13.6101 -0.2429 179.7052 -179.9945 -0.0464 -49.7834 69.3309 -168.98 56.5179 175.2508 -63.9281 -175.7329 -57.0 63.8212 -177.5129 -58.5341 61.992 54.7755 173.7543 -65.7196 55.0 173.3476 -65.9144 -177.3652 -59.0177 61.7203 114.2648 -125.7025 -9.5871 -143.8917 93.8596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0288579762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.0009999999999 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0.000000 2.412620 0.000000 2.412884 2.526193 0.000000 2.671520 1.405317 1.405318 0.000000 5.025581 2.834310 3.734881 2.507087 0.000000 5.022549 3.733638 2.833510 2.506524 2.342525 0.000000 6.382892 4.215645 4.884568 3.795860 1.384303 2.748644 0.000000 4.716975 2.329376 3.974716 2.587772 1.092634 3.289096 2.198666 0.000000 6.380626 4.883088 4.216186 3.795747 2.749122 1.384459 2.407593 3.837638 0.000000 4.710465 3.972290 2.325804 2.585855 3.288774 1.092820 3.837292 4.107983 2.199426 0.000000 6.970070 5.077672 5.079134 4.303559 2.394025 2.393909 1.394417 3.417711 1.394543 3.418137 0.000000 7.120616 4.815644 5.842125 4.649597 2.143059 3.838129 1.089969 2.545100 3.407221 4.925490 2.172342 0.000000 7.116733 5.840098 4.815836 4.649255 3.838605 2.143309 3.407325 4.925842 1.089972 2.546248 2.172655 4.328587 0.000000 8.060655 6.140667 6.142496 5.395190 3.388602 3.388530 2.161867 4.340158 2.161889 4.340799 1.091834 2.514562 2.514856 0.000000 4.225437 2.511699 2.511627 1.555037 1.345134 1.345432 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4.914091 5.262813 4.669774 4.446053 5.631981 5.247329 4.224520 2.094438 2.624349 3.620260 2.386397 3.057155 3.351795 3.634774 4.175956 3.765305 1.101185 0.000000 5.277372 3.901250 3.996658 3.374241 3.009790 3.045659 3.408044 3.452027 3.440204 3.511300 3.604308 4.081011 4.128875 4.377071 2.819946 2.091842 3.347302 4.169803 3.621003 3.768217 2.652648 2.403321 3.628305 3.128212 1.102771 1.777347 0.000000 4.566549 2.954822 4.099608 3.133371 2.941363 3.961442 3.739535 2.757740 4.606371 4.470032 4.508668 4.158770 5.504436 5.363027 3.095853 2.140975 2.759079 3.770587 3.108394 2.639012 2.727827 3.033907 3.755631 2.621043 1.115307 1.791813 1.793472 0.000000 1.430491 2.807442 1.310278 2.279548 4.782383 4.139687 6.032094 4.792677 5.522236 3.592515 6.344669 6.922731 6.109822 7.418384 3.687496 4.941185 5.768046 6.058889 6.747943 5.520405 3.716562 3.379212 4.165128 3.053242 5.059551 6.149122 4.872660 4.668174 0.000000 2.175529 3.907291 2.077693 3.298504 5.767089 4.804759 6.955999 5.857485 6.158917 4.057120 7.124745 7.894393 6.597258 8.170841 4.585297 5.559001 6.387522 6.517957 7.411965 6.223591 4.206091 3.807990 4.410779 3.683845 5.862429 6.963386 5.630167 5.599094 1.100830 0.000000 1.430136 1.310560 2.807798 2.279937 4.142329 4.780350 5.523547 3.598802 6.030158 4.788310 6.343963 6.112255 6.919557 7.417352 3.687941 4.781633 5.195210 5.737809 6.039900 4.542024 4.047440 4.204027 4.745064 3.021134 4.590693 5.511383 4.798667 3.741705 2.440642 3.433857 0.000000 2.175364 2.077958 3.907639 3.298832 4.807371 5.764847 6.159926 4.063714 6.953474 5.853064 7.123352 6.599493 7.890444 8.168892 4.585702 5.305730 5.445274 5.980186 6.233822 4.609975 4.717784 5.060889 5.351421 3.636952 5.131629 5.939924 5.516215 4.184775 3.434005 4.334953 1.100819 0.000000 1.430747 3.708051 3.708297 4.102137 6.424912 6.421058 7.791036 6.037117 7.787933 6.029153 8.398323 8.493228 8.487862 9.488271 5.655556 5.961352 6.233662 6.356305 7.262644 5.640336 4.813623 5.014621 4.996316 3.829143 6.301552 7.308119 6.511397 5.701524 2.495764 2.703838 2.495304 2.703495 0.000000 2.488153 4.899603 4.229366 4.993773 7.450663 7.055509 8.778188 7.202075 8.436106 6.465850 9.219988 9.569879 8.999484 10.301293 6.511466 6.668879 7.003832 6.948580 8.083304 6.552970 5.363183 5.456780 5.312463 4.553456 7.187177 8.233979 7.304710 6.743938 2.919618 2.545292 3.799292 4.120582 1.420924 0.000000 2.488003 4.228894 4.899742 4.993601 7.059387 7.446350 8.438880 6.474397 8.774187 7.193888 9.219074 9.004763 9.563360 10.300118 6.511308 6.553546 6.545101 6.674279 7.508132 5.760643 5.597073 5.999666 5.776633 4.533312 6.868295 7.773502 7.256398 6.144289 3.799643 4.120923 2.918874 2.544504 1.420956 2.423117 0.000000 3.539346 5.940767 4.910675 5.866810 8.363296 7.714602 9.652738 8.204765 9.080683 7.001205 9.976864 10.499099 9.537240 11.041978 7.328546 7.390724 7.763832 7.591213 8.860571 7.413912 6.016210 6.031948 5.810079 5.347265 8.015208 9.075854 8.068673 7.677274 3.646229 2.948206 4.908484 5.279631 2.582606 1.161788 3.474883 0.000000 3.539135 4.910054 5.940822 5.866514 7.718394 8.358708 9.083161 7.009908 9.648145 8.196472 9.975298 9.542357 10.491821 11.039956 7.328261 7.200006 6.994819 7.127757 7.882437 6.094896 6.393729 6.909936 6.569790 5.316085 7.487232 8.301167 7.988755 6.695153 4.908763 5.279954 3.645377 2.947202 2.582639 3.474907 1.161791 4.426175 0.000000 C14H16BN6(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.0009999999999 AuxInfo=1/0/N:11,7,9,5,6,34,35,29,31,33,1,4,36,37,3,2,15;17,21,25,16/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,13.1,14.1,15.2,16.2;/rA:37nC3N2N2BC3C3C3HC3HC3HHHNNCHHHCHHHCHHHC3HC3HC3C2C2N1N1/rB:;;s2s3;;;s5;s5;s6;s6;s7s9;s7;s9;s11;s4s5s6;;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;s1s3;s29;s1s2;s31;s1;s33;s33;s34;s35;/rC:-2.1616,-.7358,-.1381;-.0912,-.6375,-1.3729;-.1517,-1.3381,1.0534;.4919,-1.0448,-.1609;2.7304,-.8888,-1.2792;2.6787,-1.4552,.9932;4.1144,-.9153,-1.2876;2.1069,-.649,-2.1438;4.0615,-1.4967,1.0481;2.0151,-1.648,1.8398;4.7916,-1.2205,-.1075;4.6507,-.6944,-2.2105;4.5553,-1.7392,1.989;5.883,-1.2423,-.0881;2.0431,-1.1537,-.1536;1.1101,3.0403,.6998;.5143,4.1519,-.0031;-.1277,4.7297,.679;1.2969,4.828,-.3806;-.1112,3.8365,-.8696;.1179,2.1843,1.3074;.6028,1.3731,1.8718;-.5009,2.7603,2.0121;-.5658,1.713,.5653;2.0383,2.3068,-.1225;2.805,2.9845,-.5293;2.5568,1.545,.4831;1.5494,1.7885,-.9806;-1.4512,-1.1728,1.0241;-2.0317,-1.3757,1.9371;-1.3932,-.4974,-1.3206;-1.9284,-.1767,-2.2275;-3.5797,-.5475,-.1192;-4.3442,-.7805,1.0557;-4.2862,-.1122,-1.2728;-4.9512,-.975,2.027;-4.8452,.2454,-2.2263; 0.4505894 0.1780503 0.1564604 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= 391 390 390 391 391 MxSgAt= 37 MxSgA2= 37. 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= 392 392 392 392 392 MxSgAt= 37 MxSgA2= 37. 1 0.7672 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 C N N B C C C H C H C H H H N N C H H H C H H H C H H H C H C H C C C N N 13 14 14 11 13 13 13 1 13 1 13 1 1 1 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 1 13 13 13 14 14 -0.04774 -0.00312 -0.00282 0.00065 0.00100 0.00105 -0.00031 -0.00006 -0.00030 -0.00005 0.00049 0.00002 0.00002 -0.00004 -0.00223 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.06600 -0.00008 0.06672 -0.00007 0.16183 -0.08324 -0.08322 0.04523 0.04527 -53.66363 -1.00839 -0.90997 0.92736 1.12966 1.18431 -0.34435 -0.24639 -0.33260 -0.24330 0.55505 0.08789 0.08875 -0.18620 -0.72163 0.00187 0.00868 0.00548 -0.00178 0.01129 0.01219 0.06232 0.01494 -0.03228 -0.00606 0.00072 0.02307 0.00417 74.19754 -0.34282 75.00383 -0.31562 181.92928 -93.57602 -93.54984 14.61435 14.62799 -19.14852 -0.35982 -0.32470 0.33090 0.40309 0.42259 -0.12287 -0.08792 -0.11868 -0.08682 0.19806 0.03136 0.03167 -0.06644 -0.25750 0.00067 0.00310 0.00196 -0.00064 0.00403 0.00435 0.02224 0.00533 -0.01152 -0.00216 0.00026 0.00823 0.00149 26.47553 -0.12233 26.76323 -0.11262 64.91689 -33.39025 -33.38091 5.21477 5.21963 -17.90026 -0.33636 -0.30353 0.30933 0.37681 0.39504 -0.11486 -0.08219 -0.11094 -0.08116 0.18514 0.02932 0.02960 -0.06211 -0.24071 0.00063 0.00289 0.00183 -0.00060 0.00377 0.00406 0.02079 0.00498 -0.01077 -0.00202 0.00024 0.00769 0.00139 24.74964 -0.11435 25.01858 -0.10528 60.68508 -31.21360 -31.20487 4.87482 4.87937 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 0.021305 0.007471 0.013845 -0.001953 -0.000063 -0.000140 0.001476 0.001590 0.001483 0.001596 -0.000834 0.000537 0.000530 0.000574 0.003100 0.000433 0.000174 0.000024 0.000124 0.000107 0.000750 0.000791 0.000304 0.001239 0.000678 0.000430 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0.042 0.201 -0.087 0.015 0.072 -0.081 0.014 0.067 7 C 13 0.1743 0.9287 0.3272 0.2205 -0.3607 0.9063 0.9597 -0.0858 -0.2676 -0.0012 -6.0E-4 0.0018 -0.631 -0.328 0.959 -0.225 -0.117 0.342 -0.21 -0.11 0.32 8 H 1 0.026 0.9944 0.1027 -0.1204 -0.0988 0.9878 0.9924 -0.0381 0.1172 -0.0018 3.0E-4 0.0015 -0.243 0.041 0.202 -0.087 0.015 0.072 -0.081 0.014 0.067 9 C 13 -0.016 0.9218 0.3873 -0.3044 -0.3734 0.8763 0.9524 -0.1039 0.2866 -0.0012 -6.0E-4 0.0018 -0.647 -0.326 0.972 -0.231 -0.116 0.347 -0.216 -0.109 0.324 10 H 1 -0.0066 0.0441 0.999 0.9998 -0.0165 0.0074 0.0168 0.9989 -0.0439 -0.0017 -8.0E-4 0.0026 -0.234 -0.112 0.346 -0.083 -0.04 0.123 -0.078 -0.037 0.115 11 C 13 0.0531 0.9977 -0.0413 0.1843 0.0308 0.9824 0.9814 -0.0598 -0.1823 -3.0E-4 -3.0E-4 6.0E-4 -0.165 -0.138 0.303 -0.059 -0.049 0.108 -0.055 -0.046 0.101 12 H 1 0.0794 0.9939 0.077 -0.2082 -0.059 0.9763 0.9749 -0.0936 0.2022 -3.0E-4 -3.0E-4 6.0E-4 -0.165 -0.14 0.305 -0.059 -0.05 0.109 -0.055 -0.047 0.102 13 H 1 -0.0109 0.0291 0.9995 0.0646 0.9975 -0.0284 0.9978 -0.0643 0.0128 -4.0E-4 -2.0E-4 6.0E-4 -0.203 -0.105 0.308 -0.072 -0.038 0.11 -0.068 -0.035 0.103 14 H 1 0.07 0.9971 0.0282 -7.0E-4 -0.0282 0.9996 0.9975 -0.07 -0.0012 -0.0046 0.0015 0.0031 -0.179 0.058 0.121 -0.064 0.021 0.043 -0.06 0.019 0.04 15 N 14 0.2841 -0.436 0.8539 -0.6034 0.6108 0.5126 0.7451 0.6609 0.0895 -7.0E-4 -6.0E-4 0.0013 -0.026 -0.023 0.049 -0.009 -0.008 0.017 -0.009 -0.008 0.016 16 N 14 0.1429 0.0273 0.9894 0.7458 -0.6601 -0.0895 0.6506 0.7507 -0.1147 -6.0E-4 -5.0E-4 0.0011 -0.08 -0.067 0.147 -0.029 -0.024 0.052 -0.027 -0.022 0.049 17 C 13 0.1733 -0.0878 0.981 0.8021 -0.5653 -0.1923 0.5714 0.8202 -0.0275 -6.0E-4 -5.0E-4 0.0011 -0.31 -0.25 0.56 -0.111 -0.089 0.2 -0.104 -0.083 0.187 18 H 1 0.2092 0.043 0.9769 0.7215 -0.6811 -0.1245 0.66 0.7309 -0.1735 -4.0E-4 -3.0E-4 7.0E-4 -0.208 -0.181 0.389 -0.074 -0.065 0.139 -0.069 -0.06 0.13 19 H 1 0.3089 0.0864 0.9472 0.7343 -0.6546 -0.1798 0.6044 0.7511 -0.2656 -8.0E-4 -6.0E-4 0.0015 -0.433 -0.343 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-61.717 -60.731 122.448 -22.022 -21.671 43.693 -20.586 -20.258 40.844 33 C 13 -0.0024 -0.2954 0.9554 0.9258 0.3605 0.1138 -0.378 0.8848 0.2726 -0.0922 -0.0028 0.095 -12.37 -0.374 12.744 -4.414 -0.134 4.547 -4.126 -0.125 4.251 34 C 13 -0.0877 -0.2828 0.9552 0.7943 -0.5986 -0.1043 0.6012 0.7495 0.2771 -0.0924 -0.0028 0.0951 -12.394 -0.372 12.767 -4.423 -0.133 4.555 -4.134 -0.124 4.258 35 C 13 -0.3784 0.895 0.2361 0.9255 0.3612 0.114 -0.0167 -0.2616 0.965 -0.2254 -0.1557 0.3812 -8.695 -6.007 14.701 -3.102 -2.143 5.246 -2.9 -2.004 4.904 36 N 14 5.26427188e+00 -5.87198380e-01 -9.39801580e-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 32 33 34 35 36 37 6 7 7 5 6 6 6 1 6 1 6 1 1 1 7 7 6 1 1 1 6 1 1 1 6 1 1 1 6 1 6 1 6 6 6 7 7 -0.125789190 -0.014272659 0.004472512 -0.020813515 -0.013236754 -0.016706243 -0.022420763 0.009528187 0.017843661 0.010341636 0.000605405 -0.000236320 0.001209126 -0.001324534 -0.002018462 0.001050426 0.001384390 0.002034506 -0.000884351 -0.000215912 -0.000222327 0.001055882 -0.000166582 -0.000385280 -0.000913829 0.000175566 0.000236621 0.001106274 0.000264723 0.000406783 0.000334025 0.000008473 0.000003532 -0.000151477 -0.000013650 -0.000036460 -0.000144707 0.000016691 0.000018057 -0.000071459 0.000000238 -0.000003402 -0.007999623 -0.000491970 0.000025588 -0.000692039 0.001487872 -0.000526879 -0.000506661 -0.000823645 -0.000261550 0.000161838 -0.000019430 0.000044534 -0.000137612 0.000154426 0.000078724 0.000199587 0.000042746 0.000099826 0.001431647 -0.000838076 0.000694962 0.000119073 0.000184911 0.000398764 0.000034233 0.000387747 -0.000222866 -0.000488686 -0.000497560 -0.000560369 0.000132997 0.000120563 0.000664267 -0.000228057 0.000217282 -0.000183104 0.000169132 0.000019954 0.000113246 -0.000030459 -0.000371570 -0.000363697 0.000901612 0.023132743 0.024848080 0.034348311 -0.003317358 -0.010186951 0.004570775 -0.023496169 -0.024742407 0.033217848 0.010804675 0.007931305 0.137306412 0.015802916 -0.004890569 -0.028449860 -0.070871469 0.064909040 -0.048131897 0.061928342 -0.062015542 0.011641609 0.023581378 -0.022509738 0.018521743 -0.019891889 0.021248160 0.137306412 0.024109495 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7719 0.7779 0.7768 0.7759 0.7756 0.7755 0.7757 0.7761 0.7761 0.7762 0.7762 0.7762 0.7762 0.7762 0.7762 0.7762 0.7762 0.7762 0.7762 0.7762 0.7762 0.7762 open 1 1 1 -895.514822121560 -895.514822785474 -0.000000663914 -895.514822832961 -0.000000047487 -895.514822835361 -0.000000002399 -895.514822835783 -0.000000000423 -895.514822835843 -0.000000000060 -895.514822835843 -0.000000000000 -895.514822836 7 0.7762 8.861092399525e+02 -5.092428859189e+03 1.802365069247e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572542128 LenY= 1572385662 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. 0.7762 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C N N B C C C H C H C H H H N N C H H H C H H H C H H H C H C H C C C N N 13 14 14 11 13 13 13 1 13 1 13 1 1 1 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 1 13 13 13 14 14 -0.03338 -0.01553 -0.01538 0.01795 0.00486 0.00489 -0.00362 -0.00037 -0.00361 -0.00037 0.00477 0.00017 0.00017 -0.00038 -0.01460 -0.00009 0.00001 0.00000 -0.00000 0.00000 0.00025 0.00006 0.00006 0.00001 0.00031 0.00004 0.00002 0.00003 0.02204 -0.00209 0.02229 -0.00211 0.09810 -0.06226 -0.06224 0.04984 0.04980 -37.52918 -5.01703 -4.96812 25.74503 5.46097 5.49525 -4.07109 -1.67081 -4.06109 -1.66641 5.36416 0.76622 0.76390 -1.68897 -4.71673 -0.02872 0.01403 0.01244 -0.00275 0.02156 0.28244 0.25858 0.27270 0.04747 0.35223 0.19254 0.09634 0.13070 24.78010 -9.34486 25.06291 -9.44564 110.27855 -69.98908 -69.96981 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -895.5148228 0.776209 0. 0.750582 5.329E-9 9.969E-6 0.486225,2.4492157,-2.9354406,9.1654641,-4.7044375,-1.5163808 C01 [X(C14H16B1N6)] -5.5341933 -0.4151252 0.2644579 -0.000013201 0.000000572 0.000000534 -0.000021838 0.000001797 -0.000008715 -0.000019070 0.000002799 0.000000879 -0.000003504 -0.000010539 0.000010212 0.000005486 -0.000008164 -0.000000923 0.000008172 0.000008489 0.000005683 -0.000004008 -0.000001686 -0.000002301 0.000002155 0.000001000 -0.000000857 0.000001058 -0.000003964 -0.000003938 -0.000001090 -0.000001505 0.000000156 -0.000000838 0.000002814 0.000004386 -0.000000188 0.000000323 0.000000325 -0.000000811 0.000000995 0.000000053 -0.000000053 -0.000000428 -0.000000751 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Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 105 C1[X(C14H16BN6)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.0009999999999 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coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 14 14 11 12 12 12 1 12 1 12 1 1 1 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 12 12 12 14 14 12.0000000 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 2 2 3 0 0 0 1 0 1 0 1 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 0 0 0 2 2 3.6000000 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "8_adduct_TMA.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 11 15 16 16 16 17 17 17 21 21 21 25 25 25 29 31 33 33 34 35 29 31 33 4 31 4 29 15 7 8 15 9 10 15 11 12 28 11 13 14 27 17 21 25 18 19 20 22 23 24 26 27 28 30 32 34 35 36 37 1.4305 1.4301 1.4307 1.4053 1.3106 1.4053 1.3103 1.555 1.3843 1.0926 1.3451 1.3845 1.0928 1.3454 1.3944 1.09 2.7577 1.3945 1.09 1.0918 2.8199 1.4439 1.4444 1.4407 1.1005 1.101 1.1142 1.1008 1.1006 1.1137 1.1012 1.1028 1.1153 1.1008 1.1008 1.4209 1.421 1.1618 1.1618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 29 29 31 4 4 2 2 3 7 7 8 9 9 10 5 5 11 5 6 6 11 7 7 9 4 4 4 5 5 6 17 17 21 16 16 16 18 18 19 16 16 16 22 22 23 16 16 16 26 26 27 15 8 1 1 3 1 1 2 1 1 34 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 11 11 11 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 27 28 29 29 29 31 31 31 33 33 33 31 33 33 31 29 3 15 15 8 15 15 10 15 15 11 12 12 28 11 13 13 9 14 14 5 6 27 6 27 27 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 25 25 3 30 30 2 32 32 34 35 35 117.1194 121.4464 121.4341 114.1263 114.1141 128.001 115.9943 115.989 124.7432 120.8069 114.4459 124.7897 120.819 114.3901 118.9832 119.5522 121.4641 88.5988 118.9541 119.5623 121.4831 119.3689 120.3199 120.3112 119.4673 119.4031 96.6476 121.0671 84.6857 86.326 112.1801 112.3251 112.396 110.0691 110.2641 113.1018 107.7425 107.6467 107.8309 110.4728 110.2136 113.0927 107.763 107.4657 107.634 110.2513 109.9451 113.1628 107.4981 107.8781 107.9116 116.8403 130.2914 123.314 117.9221 118.7637 123.297 117.9366 118.766 121.5063 121.4917 117.0012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 A65 A66 33 33 33 33 34 35 34 35 36 37 36 37 16 32 16 32 -1 -1 -2 -2 179.2861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9513 180.9391 180.0636 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 31 31 33 33 29 29 33 33 29 29 31 31 31 31 4 4 29 29 4 4 2 2 2 3 3 3 8 8 15 15 7 15 7 7 7 8 8 8 10 10 15 15 9 9 9 10 10 10 5 5 12 12 5 6 6 13 13 4 5 6 21 21 21 25 25 25 17 17 17 25 25 25 17 17 17 21 21 21 16 26 28 16 26 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 9 9 9 9 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 29 29 29 29 31 31 31 31 33 33 33 33 4 4 31 31 4 4 29 29 15 15 15 15 15 15 7 7 7 7 8 8 15 15 15 15 15 15 9 9 9 9 15 15 15 15 15 15 11 11 11 11 28 11 11 11 11 27 27 27 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 27 27 27 28 28 28 3 30 3 30 2 32 2 32 34 35 34 35 3 15 1 32 2 15 1 30 5 6 27 5 6 27 11 12 11 12 28 28 4 6 27 4 6 27 11 13 11 13 4 5 27 4 5 27 9 14 9 14 25 7 14 7 14 25 25 25 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 28 15 15 15 8 8 8 1.1458 -179.0439 -178.9606 0.8497 -1.2357 179.0112 178.8708 -0.8824 0.2785 179.9379 -179.8326 -0.1732 1.5313 -176.9628 0.0124 179.7636 -1.6108 176.8834 0.1476 -179.6612 -1.3499 175.8062 86.286 179.9702 -2.8738 -92.394 179.1607 -0.586 -0.0697 -179.8164 -106.6647 72.6092 176.9212 -0.1863 82.2763 -2.3841 -179.4916 -97.029 -179.5745 0.1819 -0.0081 179.7484 -176.8834 0.2259 -81.3189 2.7257 179.835 98.2902 0.2808 -179.6673 -179.9775 0.0744 13.6101 -0.2429 179.7052 -179.9945 -0.0464 -49.7834 69.3309 -168.98 56.5179 175.2508 -63.9281 -175.7329 -57.0 63.8212 -177.5129 -58.5341 61.992 54.7755 173.7543 -65.7196 55.0 173.3476 -65.9144 -177.3652 -59.0177 61.7203 114.2648 -125.7025 -9.5871 -143.8917 93.8596 -22.0072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00096 0.00153 0.00245 0.00346 0.00486 0.00512 0.00711 0.00836 0.00875 0.01173 0.01206 0.01640 0.01715 0.01807 0.01883 0.01929 0.01958 0.02247 0.02329 0.02393 0.02517 0.02639 0.02700 0.03064 0.03923 0.04007 0.04097 0.04432 0.05118 0.05487 0.05745 0.06083 0.06096 0.06168 0.06204 0.07138 0.07939 0.08934 0.09256 0.09708 0.10331 0.11089 0.11935 0.12152 0.12610 0.12825 0.13066 0.13413 0.14123 0.14347 0.14733 0.15816 0.16081 0.16291 0.16615 0.16760 0.16876 0.17376 0.18262 0.19356 0.19644 0.19795 0.19972 0.21134 0.21552 0.21821 0.24871 0.25832 0.27853 0.29339 0.30660 0.30946 0.30998 0.32200 0.33026 0.34026 0.34197 0.34257 0.34301 0.34410 0.34434 0.35085 0.35850 0.36609 0.36723 0.37129 0.37193 0.38275 0.38928 0.39661 0.39832 0.41079 0.43022 0.43531 0.43794 0.44738 0.47039 0.50517 0.51848 0.52004 0.55674 0.66058 1.23310 1.24509 Angle between quadratic step and forces= 75.11 degrees. 1 2 3 0.00120573 0.00000262 0.00000000 0.00000102 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.70324 2.70257 2.70372 2.65566 2.47660 2.65567 2.47607 2.93859 2.61595 2.06478 2.54193 2.61625 2.06513 2.54250 2.63507 2.05974 5.21137 2.63530 2.05975 2.06327 5.32893 2.72862 2.72947 2.72261 2.07972 2.08057 2.10559 2.08019 2.07977 2.10460 2.08094 2.08394 2.10763 2.08027 2.08025 2.68516 2.68522 2.19546 2.19547 2.04412 2.11964 2.11942 1.99188 1.99167 2.23404 2.02448 2.02439 2.17718 2.10848 1.99746 2.17799 2.10869 1.99648 2.07665 2.08658 2.11995 1.54634 2.07614 2.08676 2.12028 2.08338 2.09998 2.09983 2.08510 2.08398 1.68682 2.11302 1.47804 1.50667 1.95791 1.96044 1.96168 1.92107 1.92447 1.97400 1.88046 1.87879 1.88200 1.92811 1.92359 1.97384 1.88082 1.87563 1.87857 1.92425 1.91890 1.97506 1.87620 1.88283 1.88341 2.03925 2.27401 2.15224 2.05813 2.07282 2.15194 2.05838 2.07286 2.12068 2.12043 2.04206 3.12913 3.12329 3.15798 3.14270 0.02000 -3.12491 -3.12345 0.01483 -0.02157 3.12434 3.12188 -0.01540 0.00486 3.14051 -3.13867 -0.00302 0.02673 -3.08858 0.00022 3.13747 -0.02811 3.08720 0.00258 -3.13568 -0.02356 3.06840 1.50597 3.14107 -0.05016 -1.61258 3.12694 -0.01023 -0.00122 -3.13839 -1.86165 1.26727 3.08786 -0.00325 1.43599 -0.04161 -3.13272 -1.69348 -3.13417 0.00317 -0.00014 3.13720 -3.08720 0.00394 -1.41928 0.04757 3.13871 1.71549 0.00490 -3.13579 -3.14120 0.00130 0.23754 -0.00424 3.13645 -3.14150 -0.00081 -0.86888 1.21005 -2.94926 0.98642 3.05870 -1.11576 -3.06712 -0.99484 1.11389 -3.09819 -1.02161 1.08196 0.95601 3.03258 -1.14702 0.95993 3.02549 -1.15042 -3.09561 -1.03005 1.07722 1.99430 -2.19392 -0.16733 -2.51138 1.63816 -0.38410 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.68522 2.19549 2.19550 2.04410 2.11965 2.11944 1.99188 1.99166 2.23403 2.02448 2.02440 2.17720 2.10848 1.99744 2.17797 2.10869 1.99650 2.07665 2.08658 2.11995 1.54463 2.07613 2.08677 2.12027 2.08338 2.09998 2.09982 2.08511 2.08396 1.68758 2.11303 1.47903 1.50503 1.95788 1.96044 1.96183 1.92105 1.92452 1.97399 1.88046 1.87875 1.88202 1.92815 1.92360 1.97384 1.88081 1.87558 1.87858 1.92414 1.91900 1.97514 1.87612 1.88270 1.88354 2.03648 2.27733 2.15226 2.05812 2.07280 2.15196 2.05839 2.07283 2.12066 2.12039 2.04212 3.12910 3.12324 3.15802 3.14271 0.02007 -3.12487 -3.12335 0.01490 -0.02164 3.12436 3.12177 -0.01541 0.00490 3.14052 -3.13859 -0.00297 0.02669 -3.08850 0.00028 3.13742 -0.02808 3.08711 0.00253 -3.13570 -0.02403 3.06803 1.50707 3.14071 -0.05042 -1.61137 3.12691 -0.01027 -0.00125 -3.13843 -1.86128 1.26763 3.08800 -0.00321 1.43471 -0.04147 -3.13268 -1.69476 -3.13427 0.00308 -0.00015 3.13719 -3.08732 0.00392 -1.41945 0.04753 3.13877 1.71540 0.00490 -3.13580 -3.14119 0.00129 0.23656 -0.00422 3.13648 -3.14148 -0.00078 -0.86978 1.20922 -2.94997 0.98613 3.05842 -1.11599 -3.06723 -0.99493 1.11385 -3.09901 -1.02242 1.08118 0.95508 3.03167 -1.14791 0.95948 3.02494 -1.15069 -3.09597 -1.03051 1.07705 1.99398 -2.19436 -0.16788 -2.51086 1.63886 -0.38331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.006914 0.001207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.384068e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 395 A 374 A 374 637 395 74 73 1508.4684966057 37 37 37 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 -0.0287694516 0.000000 2.412620 0.000000 2.412884 2.526193 0.000000 2.671520 1.405317 1.405318 0.000000 5.025581 2.834310 3.734881 2.507087 0.000000 5.022549 3.733638 2.833510 2.506524 2.342525 0.000000 6.382892 4.215645 4.884568 3.795860 1.384303 2.748644 0.000000 4.716975 2.329376 3.974716 2.587772 1.092634 3.289096 2.198666 0.000000 6.380626 4.883088 4.216186 3.795747 2.749122 1.384459 2.407593 3.837638 0.000000 4.710465 3.972290 2.325804 2.585855 3.288774 1.092820 3.837292 4.107983 2.199426 0.000000 6.970070 5.077672 5.079134 4.303559 2.394025 2.393909 1.394417 3.417711 1.394543 3.418137 0.000000 7.120616 4.815644 5.842125 4.649597 2.143059 3.838129 1.089969 2.545100 3.407221 4.925490 2.172342 0.000000 7.116733 5.840098 4.815836 4.649255 3.838605 2.143309 3.407325 4.925842 1.089972 2.546248 2.172655 4.328587 0.000000 8.060655 6.140667 6.142496 5.395190 3.388602 3.388530 2.161867 4.340158 2.161889 4.340799 1.091834 2.514562 2.514856 0.000000 4.225437 2.511699 2.511627 1.555037 1.345134 1.345432 2.373392 2.054188 2.373927 2.053964 2.749634 3.352759 3.353330 3.841460 0.000000 5.066030 4.389212 4.570258 4.220322 4.688188 4.770307 5.350012 4.763441 5.423647 4.909028 5.688533 5.912153 6.031145 6.460781 4.380451 0.000000 5.573829 5.018032 5.630243 5.199154 5.652221 6.092375 6.347254 5.492455 6.752362 6.267997 6.867981 6.743075 7.416449 7.611025 5.523529 1.443923 0.000000 5.888613 5.746108 6.079374 5.868083 6.600744 6.799084 7.330009 6.472340 7.513541 6.827463 7.760332 7.784767 8.092790 8.507718 6.326133 2.094449 1.100542 0.000000 6.555569 5.725607 6.494275 5.931802 5.961836 6.578405 6.461165 5.810495 7.048822 6.883670 6.990845 6.715141 7.704582 7.613542 6.032337 2.097213 1.100989 1.778164 0.000000 5.064088 4.502232 5.520537 4.969262 5.529075 6.265490 6.372647 5.163622 7.037924 6.476287 7.084625 6.708428 7.812627 7.895293 5.482356 2.142183 1.114229 1.787784 1.790242 0.000000 3.976535 3.897516 3.541876 3.567022 4.791626 4.461272 5.684585 4.888232 5.400862 4.309279 5.953031 6.419441 5.962339 6.850255 4.121149 1.444376 2.397045 2.633248 3.350885 2.742577 0.000000 4.016064 3.879683 2.930798 3.160781 4.423916 3.616705 5.248817 4.740864 4.569099 3.335087 5.309450 6.109394 5.032143 6.209836 3.544218 2.100039 3.353306 3.636350 4.182262 3.754126 1.100787 0.000000 4.427614 4.813630 4.223471 4.492974 5.881293 5.377602 6.760172 5.974569 6.314019 5.078696 6.953442 7.503638 6.768407 7.822171 5.146067 2.096656 2.651133 2.407341 3.637730 3.100773 1.100565 1.778251 0.000000 3.006315 3.083309 3.117533 3.041714 4.586545 4.554977 5.678571 4.479029 5.652194 4.425141 6.144920 6.380660 6.338034 7.123777 3.942287 2.142058 2.727224 3.050436 3.750684 2.602885 1.113704 1.785489 1.787232 0.000000 5.186192 3.842800 4.411857 3.691393 3.468239 3.975927 4.006254 3.581485 4.464367 4.414996 4.474718 4.493513 5.211961 5.232518 3.460686 1.440746 2.396066 3.347245 2.640547 2.741987 2.397436 2.628626 3.348146 2.758106 0.000000 6.217775 4.713659 5.471045 4.660665 3.945913 4.695233 4.183108 4.036862 4.914091 5.262813 4.669774 4.446053 5.631981 5.247329 4.224520 2.094438 2.624349 3.620260 2.386397 3.057155 3.351795 3.634774 4.175956 3.765305 1.101185 0.000000 5.277372 3.901250 3.996658 3.374241 3.009790 3.045659 3.408044 3.452027 3.440204 3.511300 3.604308 4.081011 4.128875 4.377071 2.819946 2.091842 3.347302 4.169803 3.621003 3.768217 2.652648 2.403321 3.628305 3.128212 1.102771 1.777347 0.000000 4.566549 2.954822 4.099608 3.133371 2.941363 3.961442 3.739535 2.757740 4.606371 4.470032 4.508668 4.158770 5.504436 5.363027 3.095853 2.140975 2.759079 3.770587 3.108394 2.639012 2.727827 3.033907 3.755631 2.621043 1.115307 1.791813 1.793472 0.000000 1.430491 2.807442 1.310278 2.279548 4.782383 4.139687 6.032094 4.792677 5.522236 3.592515 6.344669 6.922731 6.109822 7.418384 3.687496 4.941185 5.768046 6.058889 6.747943 5.520405 3.716562 3.379212 4.165128 3.053242 5.059551 6.149122 4.872660 4.668174 0.000000 2.175529 3.907291 2.077693 3.298504 5.767089 4.804759 6.955999 5.857485 6.158917 4.057120 7.124745 7.894393 6.597258 8.170841 4.585297 5.559001 6.387522 6.517957 7.411965 6.223591 4.206091 3.807990 4.410779 3.683845 5.862429 6.963386 5.630167 5.599094 1.100830 0.000000 1.430136 1.310560 2.807798 2.279937 4.142329 4.780350 5.523547 3.598802 6.030158 4.788310 6.343963 6.112255 6.919557 7.417352 3.687941 4.781633 5.195210 5.737809 6.039900 4.542024 4.047440 4.204027 4.745064 3.021134 4.590693 5.511383 4.798667 3.741705 2.440642 3.433857 0.000000 2.175364 2.077958 3.907639 3.298832 4.807371 5.764847 6.159926 4.063714 6.953474 5.853064 7.123352 6.599493 7.890444 8.168892 4.585702 5.305730 5.445274 5.980186 6.233822 4.609975 4.717784 5.060889 5.351421 3.636952 5.131629 5.939924 5.516215 4.184775 3.434005 4.334953 1.100819 0.000000 1.430747 3.708051 3.708297 4.102137 6.424912 6.421058 7.791036 6.037117 7.787933 6.029153 8.398323 8.493228 8.487862 9.488271 5.655556 5.961352 6.233662 6.356305 7.262644 5.640336 4.813623 5.014621 4.996316 3.829143 6.301552 7.308119 6.511397 5.701524 2.495764 2.703838 2.495304 2.703495 0.000000 2.488153 4.899603 4.229366 4.993773 7.450663 7.055509 8.778188 7.202075 8.436106 6.465850 9.219988 9.569879 8.999484 10.301293 6.511466 6.668879 7.003832 6.948580 8.083304 6.552970 5.363183 5.456780 5.312463 4.553456 7.187177 8.233979 7.304710 6.743938 2.919618 2.545292 3.799292 4.120582 1.420924 0.000000 2.488003 4.228894 4.899742 4.993601 7.059387 7.446350 8.438880 6.474397 8.774187 7.193888 9.219074 9.004763 9.563360 10.300118 6.511308 6.553546 6.545101 6.674279 7.508132 5.760643 5.597073 5.999666 5.776633 4.533312 6.868295 7.773502 7.256398 6.144289 3.799643 4.120923 2.918874 2.544504 1.420956 2.423117 0.000000 3.539346 5.940767 4.910675 5.866810 8.363296 7.714602 9.652738 8.204765 9.080683 7.001205 9.976864 10.499099 9.537240 11.041978 7.328546 7.390724 7.763832 7.591213 8.860571 7.413912 6.016210 6.031948 5.810079 5.347265 8.015208 9.075854 8.068673 7.677274 3.646229 2.948206 4.908484 5.279631 2.582606 1.161788 3.474883 0.000000 3.539135 4.910054 5.940822 5.866514 7.718394 8.358708 9.083161 7.009908 9.648145 8.196472 9.975298 9.542357 10.491821 11.039956 7.328261 7.200006 6.994819 7.127757 7.882437 6.094896 6.393729 6.909936 6.569790 5.316085 7.487232 8.301167 7.988755 6.695153 4.908763 5.279954 3.645377 2.947202 2.582639 3.474907 1.161791 4.426175 0.000000 C14H16BN6(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.0009999999999 AuxInfo=1/0/N:11,7,9,5,6,34,35,29,31,33,1,4,36,37,3,2,15;17,21,25,16/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,13.1,14.1,15.2,16.2;/rA:37nC3N2N2BC3C3C3HC3HC3HHHNNCHHHCHHHCHHHC3HC3HC3C2C2N1N1/rB:;;s2s3;;;s5;s5;s6;s6;s7s9;s7;s9;s11;s4s5s6;;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;s1s3;s29;s1s2;s31;s1;s33;s33;s34;s35;/rC:-2.1616,-.7358,-.1381;-.0912,-.6375,-1.3729;-.1517,-1.3381,1.0534;.4919,-1.0448,-.1609;2.7304,-.8888,-1.2792;2.6787,-1.4552,.9932;4.1144,-.9153,-1.2876;2.1069,-.649,-2.1438;4.0615,-1.4967,1.0481;2.0151,-1.648,1.8398;4.7916,-1.2205,-.1075;4.6507,-.6944,-2.2105;4.5553,-1.7392,1.989;5.883,-1.2423,-.0881;2.0431,-1.1537,-.1536;1.1101,3.0403,.6998;.5143,4.1519,-.0031;-.1277,4.7297,.679;1.2969,4.828,-.3806;-.1112,3.8365,-.8696;.1179,2.1843,1.3074;.6028,1.3731,1.8718;-.5009,2.7603,2.0121;-.5658,1.713,.5653;2.0383,2.3068,-.1225;2.805,2.9845,-.5293;2.5568,1.545,.4831;1.5494,1.7885,-.9806;-1.4512,-1.1728,1.0241;-2.0317,-1.3757,1.9371;-1.3932,-.4974,-1.3206;-1.9284,-.1767,-2.2275;-3.5797,-.5475,-.1192;-4.3442,-.7805,1.0557;-4.2862,-.1122,-1.2728;-4.9512,-.975,2.027;-4.8452,.2454,-2.2263; 0.4505894 0.1780503 0.1564604 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= 392 392 392 392 392 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -895.514822835842 -895.514822836 1 0.7762 8.861092422771e+02 -5.092428868756e+03 1.802365076489e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572542128 LenY= 1572385662 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. 0.7762 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11153 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 3.44D+02 9.47D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 3.28D+01 1.19D+00. 111 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 5.66D+00 5.92D-01. 111 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 1.91D-01 7.10D-02. 111 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 3.54D-03 1.29D-02. 111 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 4.71D-05 1.58D-03. 111 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 4.26D-07 7.22D-05. 72 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 2.66D-09 5.19D-06. 31 vectors produced by pass 8 Test12= 4.42D-14 1.00D-09 XBig12= 2.17D-11 5.11D-07. 3 vectors produced by pass 9 Test12= 4.42D-14 1.00D-09 XBig12= 1.92D-13 3.75D-08. 3 vectors produced by pass 10 Test12= 4.42D-14 1.00D-09 XBig12= 2.00D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 886 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.14 Bohr**3. 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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) 0 2-A -895.5148228 0.776209 0. 0.750582 3.651E-9 9.988E-6 0.2930081 0.3141055 -895.2007174 -895.1997732 -895.2764439 0.4862118,2.4492278,-2.9354397,9.1654549,-4.7044438,-1.5163903 C01 [X(C14H16B1N6)] -5.5341933 -0.4151248 0.264459 -0.9427405 -0.0385623 0.0244971 -0.0980714 -0.1761083 -0.3221724 0.065974 -0.3278329 -0.5418735 -1.7667504 0.0723245 0.1785453 -0.3185706 -0.4510778 0.0210544 -0.4212977 -0.0332773 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AuxInfo=1/0/N:11,7,9,5,6,34,35,29,31,33,1,4,36,37,3,2,15;17,21,25,16/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,13.1,14.1,15.2,16.2;/rA:37nC3N2N2BC3C3C3HC3HC3HHHNNCHHHCHHHCHHHC3HC3HC3C2C2N1N1/rB:;;s2s3;;;s5;s5;s6;s6;s7s9;s7;s9;s11;s4s5s6;;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;s1s3;s29;s1s2;s31;s1;s33;s33;s34;s35;/rC:2.5133,-.6843,.2678;.442,-.2679,1.4327;.4984,-1.532,-.7537;-.1439,-.948,.3514;-2.3824,-.5017,1.3885;-2.3334,-1.5984,-.6808;-3.7666,-.5093,1.3965;-1.7576,-.0683,2.1732;-3.7165,-1.6358,-.7308;-1.6706,-1.9968,-1.453;-4.4453,-1.0814,.321;-4.3019,-.0668,2.2365;-4.2115,-2.0917,-1.5882;-5.5369,-1.0945,.3022;-1.6963,-1.0374,.363;-.7096,2.8173,-1.4691;-.1014,4.0583,-1.0511;.549,4.4477,-1.8489;-.8763,4.8144,-.8509;.5185,3.9533,-.1311;.273,1.8289,-1.8483;-.2209,.9115,-2.2034;.9003,2.2113,-2.6678;.9494,1.5419,-1.0114;-1.6484,2.3139,-.499;-2.4074,3.0783,-.2708;-2.1752,1.4348,-.9062;-1.1677,2.0114,.4608;1.7997,-1.3796,-.7587;2.3794,-1.8028,-1.5934;1.7457,-.1597,1.3545;2.2831,.3634,2.1603;3.9337,-.5225,.2111;4.6974,-1.04,-.8697;4.6433,.1691,1.2295;5.3038,-1.4693,-1.7628;5.205,.739,2.0718; Gaussian 16 3-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 C1[X(C14H16BN6)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.0009999999999 AuxInfo=1/0/N:11,7,9,5,6,34,35,29,31,33,1,4,36,37,3,2,15;17,21,25,16/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,13.1,14.1,15.2,16.2;/rA:37nC3N2N2BC3C3C3HC3HC3HHHNNCHHHCHHHCHHHC3HC3HC3C2C2N1N1/rB:;;s2s3;;;s5;s5;s6;s6;s7s9;s7;s9;s11;s4s5s6;;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;s1s3;s29;s1s2;s31;s1;s33;s33;s34;s35;/rC:2.5133,-.6843,.2678;.442,-.2679,1.4327;.4984,-1.532,-.7537;-.1439,-.9479,.3514;-2.3824,-.5017,1.3885;-2.3334,-1.5984,-.6808;-3.7666,-.5093,1.3965;-1.7576,-.0683,2.1732;-3.7165,-1.6358,-.7308;-1.6706,-1.9968,-1.453;-4.4453,-1.0814,.321;-4.3019,-.0668,2.2365;-4.2115,-2.0917,-1.5882;-5.5369,-1.0945,.3022;-1.6963,-1.0374,.363;-.7096,2.8173,-1.4691;-.1014,4.0583,-1.0511;.549,4.4477,-1.8489;-.8763,4.8144,-.8509;.5185,3.9533,-.1311;.273,1.8289,-1.8483;-.2209,.9115,-2.2034;.9003,2.2113,-2.6678;.9494,1.5419,-1.0114;-1.6484,2.3139,-.499;-2.4074,3.0783,-.2708;-2.1752,1.4348,-.9062;-1.1677,2.0114,.4608;1.7997,-1.3796,-.7587;2.3794,-1.8028,-1.5934;1.7457,-.1597,1.3545;2.2831,.3634,2.1603;3.9337,-.5225,.2111;4.6974,-1.04,-.8697;4.6433,.1691,1.2295;5.3038,-1.4693,-1.7628;5.205,.739,2.0718; chk=8_adduct_TMA.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 14 14 11 12 12 12 1 12 1 12 1 1 1 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 12 12 12 14 14 12.0000000 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 2 2 3 0 0 0 1 0 1 0 1 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 0 0 0 2 2 3.6000000 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "8_adduct_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 996 A 875 A 875 1343 996 74 73 1508.4684966057 37 37 37 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 -0.0287694516 0.000000 2.412620 0.000000 2.412884 2.526193 0.000000 2.671520 1.405317 1.405318 0.000000 5.025581 2.834310 3.734881 2.507087 0.000000 5.022549 3.733638 2.833510 2.506524 2.342525 0.000000 6.382892 4.215645 4.884568 3.795860 1.384303 2.748644 0.000000 4.716975 2.329376 3.974716 2.587772 1.092634 3.289096 2.198666 0.000000 6.380626 4.883088 4.216186 3.795747 2.749122 1.384459 2.407593 3.837638 0.000000 4.710465 3.972290 2.325804 2.585855 3.288774 1.092820 3.837292 4.107983 2.199426 0.000000 6.970070 5.077672 5.079134 4.303559 2.394025 2.393909 1.394417 3.417711 1.394543 3.418137 0.000000 7.120616 4.815644 5.842125 4.649597 2.143059 3.838129 1.089969 2.545100 3.407221 4.925490 2.172342 0.000000 7.116733 5.840098 4.815836 4.649255 3.838605 2.143309 3.407325 4.925842 1.089972 2.546248 2.172655 4.328587 0.000000 8.060655 6.140667 6.142496 5.395190 3.388602 3.388530 2.161867 4.340158 2.161889 4.340799 1.091834 2.514562 2.514856 0.000000 4.225437 2.511699 2.511627 1.555037 1.345134 1.345432 2.373392 2.054188 2.373927 2.053964 2.749634 3.352759 3.353330 3.841460 0.000000 5.066030 4.389212 4.570258 4.220322 4.688188 4.770307 5.350012 4.763441 5.423647 4.909028 5.688533 5.912153 6.031145 6.460781 4.380451 0.000000 5.573829 5.018032 5.630243 5.199154 5.652221 6.092375 6.347254 5.492455 6.752362 6.267997 6.867981 6.743075 7.416449 7.611025 5.523529 1.443923 0.000000 5.888613 5.746108 6.079374 5.868083 6.600744 6.799084 7.330009 6.472340 7.513541 6.827463 7.760332 7.784767 8.092790 8.507718 6.326133 2.094449 1.100542 0.000000 6.555569 5.725607 6.494275 5.931802 5.961836 6.578405 6.461165 5.810495 7.048822 6.883670 6.990845 6.715141 7.704582 7.613542 6.032337 2.097213 1.100989 1.778164 0.000000 5.064088 4.502232 5.520537 4.969262 5.529075 6.265490 6.372647 5.163622 7.037924 6.476287 7.084625 6.708428 7.812627 7.895293 5.482356 2.142183 1.114229 1.787784 1.790242 0.000000 3.976535 3.897516 3.541876 3.567022 4.791626 4.461272 5.684585 4.888232 5.400862 4.309279 5.953031 6.419441 5.962339 6.850255 4.121149 1.444376 2.397045 2.633248 3.350885 2.742577 0.000000 4.016064 3.879683 2.930798 3.160781 4.423916 3.616705 5.248817 4.740864 4.569099 3.335087 5.309450 6.109394 5.032143 6.209836 3.544218 2.100039 3.353306 3.636350 4.182262 3.754126 1.100787 0.000000 4.427614 4.813630 4.223471 4.492974 5.881293 5.377602 6.760172 5.974569 6.314019 5.078696 6.953442 7.503638 6.768407 7.822171 5.146067 2.096656 2.651133 2.407341 3.637730 3.100773 1.100565 1.778251 0.000000 3.006315 3.083309 3.117533 3.041714 4.586545 4.554977 5.678571 4.479029 5.652194 4.425141 6.144920 6.380660 6.338034 7.123777 3.942287 2.142058 2.727224 3.050436 3.750684 2.602885 1.113704 1.785489 1.787232 0.000000 5.186192 3.842800 4.411857 3.691393 3.468239 3.975927 4.006254 3.581485 4.464367 4.414996 4.474718 4.493513 5.211961 5.232518 3.460686 1.440746 2.396066 3.347245 2.640547 2.741987 2.397436 2.628626 3.348146 2.758106 0.000000 6.217775 4.713659 5.471045 4.660665 3.945913 4.695233 4.183108 4.036862 4.914091 5.262813 4.669774 4.446053 5.631981 5.247329 4.224520 2.094438 2.624349 3.620260 2.386397 3.057155 3.351795 3.634774 4.175956 3.765305 1.101185 0.000000 5.277372 3.901250 3.996658 3.374241 3.009790 3.045659 3.408044 3.452027 3.440204 3.511300 3.604308 4.081011 4.128875 4.377071 2.819946 2.091842 3.347302 4.169803 3.621003 3.768217 2.652648 2.403321 3.628305 3.128212 1.102771 1.777347 0.000000 4.566549 2.954822 4.099608 3.133371 2.941363 3.961442 3.739535 2.757740 4.606371 4.470032 4.508668 4.158770 5.504436 5.363027 3.095853 2.140975 2.759079 3.770587 3.108394 2.639012 2.727827 3.033907 3.755631 2.621043 1.115307 1.791813 1.793472 0.000000 1.430491 2.807442 1.310278 2.279548 4.782383 4.139687 6.032094 4.792677 5.522236 3.592515 6.344669 6.922731 6.109822 7.418384 3.687496 4.941185 5.768046 6.058889 6.747943 5.520405 3.716562 3.379212 4.165128 3.053242 5.059551 6.149122 4.872660 4.668174 0.000000 2.175529 3.907291 2.077693 3.298504 5.767089 4.804759 6.955999 5.857485 6.158917 4.057120 7.124745 7.894393 6.597258 8.170841 4.585297 5.559001 6.387522 6.517957 7.411965 6.223591 4.206091 3.807990 4.410779 3.683845 5.862429 6.963386 5.630167 5.599094 1.100830 0.000000 1.430136 1.310560 2.807798 2.279937 4.142329 4.780350 5.523547 3.598802 6.030158 4.788310 6.343963 6.112255 6.919557 7.417352 3.687941 4.781633 5.195210 5.737809 6.039900 4.542024 4.047440 4.204027 4.745064 3.021134 4.590693 5.511383 4.798667 3.741705 2.440642 3.433857 0.000000 2.175364 2.077958 3.907639 3.298832 4.807371 5.764847 6.159926 4.063714 6.953474 5.853064 7.123352 6.599493 7.890444 8.168892 4.585702 5.305730 5.445274 5.980186 6.233822 4.609975 4.717784 5.060889 5.351421 3.636952 5.131629 5.939924 5.516215 4.184775 3.434005 4.334953 1.100819 0.000000 1.430747 3.708051 3.708297 4.102137 6.424912 6.421058 7.791036 6.037117 7.787933 6.029153 8.398323 8.493228 8.487862 9.488271 5.655556 5.961352 6.233662 6.356305 7.262644 5.640336 4.813623 5.014621 4.996316 3.829143 6.301552 7.308119 6.511397 5.701524 2.495764 2.703838 2.495304 2.703495 0.000000 2.488153 4.899603 4.229366 4.993773 7.450663 7.055509 8.778188 7.202075 8.436106 6.465850 9.219988 9.569879 8.999484 10.301293 6.511466 6.668879 7.003832 6.948580 8.083304 6.552970 5.363183 5.456780 5.312463 4.553456 7.187177 8.233979 7.304710 6.743938 2.919618 2.545292 3.799292 4.120582 1.420924 0.000000 2.488003 4.228894 4.899742 4.993601 7.059387 7.446350 8.438880 6.474397 8.774187 7.193888 9.219074 9.004763 9.563360 10.300118 6.511308 6.553546 6.545101 6.674279 7.508132 5.760643 5.597073 5.999666 5.776633 4.533312 6.868295 7.773502 7.256398 6.144289 3.799643 4.120923 2.918874 2.544504 1.420956 2.423117 0.000000 3.539346 5.940767 4.910675 5.866810 8.363296 7.714602 9.652738 8.204765 9.080683 7.001205 9.976864 10.499099 9.537240 11.041978 7.328546 7.390724 7.763832 7.591213 8.860571 7.413912 6.016210 6.031948 5.810079 5.347265 8.015208 9.075854 8.068673 7.677274 3.646229 2.948206 4.908484 5.279631 2.582606 1.161788 3.474883 0.000000 3.539135 4.910054 5.940822 5.866514 7.718394 8.358708 9.083161 7.009908 9.648145 8.196472 9.975298 9.542357 10.491821 11.039956 7.328261 7.200006 6.994819 7.127757 7.882437 6.094896 6.393729 6.909936 6.569790 5.316085 7.487232 8.301167 7.988755 6.695153 4.908763 5.279954 3.645377 2.947202 2.582639 3.474907 1.161791 4.426175 0.000000 C14H16BN6(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.0009999999999 AuxInfo=1/0/N:11,7,9,5,6,34,35,29,31,33,1,4,36,37,3,2,15;17,21,25,16/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,13.1,14.1,15.2,16.2;/rA:37nC3N2N2BC3C3C3HC3HC3HHHNNCHHHCHHHCHHHC3HC3HC3C2C2N1N1/rB:;;s2s3;;;s5;s5;s6;s6;s7s9;s7;s9;s11;s4s5s6;;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;s1s3;s29;s1s2;s31;s1;s33;s33;s34;s35;/rC:-2.1616,-.7358,-.1381;-.0912,-.6375,-1.3729;-.1517,-1.3381,1.0534;.4919,-1.0448,-.1609;2.7304,-.8888,-1.2792;2.6787,-1.4552,.9932;4.1144,-.9153,-1.2876;2.1069,-.649,-2.1438;4.0615,-1.4967,1.0481;2.0151,-1.648,1.8398;4.7916,-1.2205,-.1075;4.6507,-.6944,-2.2105;4.5553,-1.7392,1.989;5.883,-1.2423,-.0881;2.0431,-1.1537,-.1536;1.1101,3.0403,.6998;.5143,4.1519,-.0031;-.1277,4.7297,.679;1.2969,4.828,-.3806;-.1112,3.8365,-.8696;.1179,2.1843,1.3074;.6028,1.3731,1.8718;-.5009,2.7603,2.0121;-.5658,1.713,.5653;2.0383,2.3068,-.1225;2.805,2.9845,-.5293;2.5568,1.545,.4831;1.5494,1.7885,-.9806;-1.4512,-1.1728,1.0241;-2.0317,-1.3757,1.9371;-1.3932,-.4974,-1.3206;-1.9284,-.1767,-2.2275;-3.5797,-.5475,-.1192;-4.3442,-.7805,1.0557;-4.2862,-.1122,-1.2728;-4.9512,-.975,2.027;-4.8452,.2454,-2.2263; 0.4505894 0.1780503 0.1564604 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= 981 974 977 980 981 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -896.027332941259 -896.139971767854 -0.112638826595 -896.488120048211 -0.348148280357 -896.488875257916 -0.000755209705 -896.488924304959 -0.000049047043 -896.488937849167 -0.000013544208 -896.488939477233 -0.000001628066 -896.488940091449 -0.000000614216 -896.488940377980 -0.000000286531 -896.488940527003 -0.000000149023 -896.488940596370 -0.000000069367 -896.488940612722 -0.000000016352 -896.488940616209 -0.000000003487 -896.488940617238 -0.000000001029 -896.488940617532 -0.000000000294 -896.488940617655 -0.000000000124 -896.488940618 16 0.7750 8.917197287015e+02 -5.099853774459e+03 1.803205377986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570858674 LenY= 1569865662 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. 0.7750 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 C N N B C C C H C H C H H H N N C H H H C H H H C H H H C H C H C C C N N 13 14 14 11 13 13 13 1 13 1 13 1 1 1 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 1 13 13 13 14 14 -0.02280 -0.00808 -0.00803 0.00509 0.00173 0.00175 -0.00176 -0.00035 -0.00176 -0.00034 0.00168 0.00016 0.00016 -0.00036 -0.00849 -0.00009 0.00001 0.00000 -0.00000 0.00001 0.00008 0.00006 0.00006 -0.00001 0.00019 0.00004 0.00001 0.00002 0.00581 -0.00207 0.00588 -0.00209 0.03352 -0.03930 -0.03929 0.01305 0.01304 -25.63671 -2.60974 -2.59358 7.30519 1.94418 1.96687 -1.97942 -1.54490 -1.97772 -1.54189 1.88964 0.69500 0.69327 -1.59098 -2.74260 -0.02930 0.01172 0.01381 -0.00385 0.02294 0.09182 0.24863 0.27707 -0.04792 0.21782 0.17275 0.03753 0.09134 6.53478 -9.23566 6.61052 -9.33443 37.67737 -44.17990 -44.16948 4.21557 4.21220 -9.14781 -0.93122 -0.92545 2.60667 0.69373 0.70183 -0.70631 -0.55126 -0.70570 -0.55018 0.67427 0.24799 0.24738 -0.56770 -0.97863 -0.01046 0.00418 0.00493 -0.00138 0.00818 0.03277 0.08872 0.09887 -0.01710 0.07773 0.06164 0.01339 0.03259 2.33177 -3.29551 2.35880 -3.33076 13.44422 -15.76449 -15.76077 1.50422 1.50302 -8.55149 -0.87052 -0.86512 2.43675 0.64851 0.65608 -0.66026 -0.51532 -0.65970 -0.51432 0.63032 0.23183 0.23125 -0.53069 -0.91483 -0.00977 0.00391 0.00461 -0.00129 0.00765 0.03063 0.08293 0.09242 -0.01598 0.07266 0.05762 0.01252 0.03047 2.17977 -3.08069 2.20503 -3.11363 12.56782 -14.73683 -14.73335 1.40616 1.40504 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 0.005609 0.013961 0.013632 -0.039378 -0.010840 -0.010966 0.007264 0.000755 0.007264 0.000735 -0.011927 0.001009 0.001030 0.002186 0.015117 0.000170 -0.000098 -0.000203 -0.000032 -0.000184 0.000038 0.000098 -0.000300 0.000100 0.000334 0.000310 0.000847 0.000483 -0.072745 -0.004408 -0.073490 -0.004963 -0.304761 0.021706 0.017621 -0.186880 -0.184039 -0.002406 -0.021157 -0.021116 0.074151 0.021980 0.022189 -0.011758 -0.001365 -0.011713 -0.001242 0.023712 -0.000636 -0.000627 -0.000281 -0.029411 0.000721 0.000710 0.000713 0.000447 0.000949 0.000873 0.000170 0.000695 0.002165 0.000640 0.000223 0.000104 0.000723 0.126527 -0.003176 0.129627 -0.002629 0.551840 -0.080828 -0.074044 0.367312 0.360535 -0.003203 0.007195 0.007485 -0.034773 -0.011141 -0.011223 0.004495 0.000609 0.004450 0.000507 -0.011785 -0.000373 -0.000403 -0.001905 0.014294 -0.000891 -0.000612 -0.000510 -0.000414 -0.000765 -0.000912 -0.000269 -0.000395 -0.002265 -0.000975 -0.000533 -0.000950 -0.001206 -0.053782 0.007584 -0.056137 0.007591 -0.247078 0.059122 0.056422 -0.180432 -0.176497 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 -0.001077 -0.000667 -0.001995 0.010216 0.000880 -0.000278 -0.000432 -0.000107 -0.000340 -0.000259 0.000516 -0.000121 -0.000039 -0.000090 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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) GINC-NODO01 BPR 2024-07-03T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-896.4889406 S2=0.775018 S2-1=0. 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