Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 25-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 59 60 324 (5D, 7F) def2SVP 102 102 C1[X(C12H20BN2O)] C1[X(C12H20BN2O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 198.95219999999995 0 2 AuxInfo=1/0/N:17,19,2,4,15,16,1,5,3,11,14,6;27,33,30,32/E:(1,2)(3,4)(5,6)(7,8);/CRV:3.3,4.3,7.3,8.3,9.3;1.3,3.3/rA:36nC3C3C3C3C3NHHHHBHHNCCCHCHHHHHHHC3HHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s3;s14;s14;s15;s15;s16s17;s16;s17;s19;s16;s19;s17;s15;;s27;s27;s27;s30;s30;s32;s33;s33;s33;/rC:-1.2897,1.643,.9504;.0237,1.2831,1.0015;.6876,.7371,-.1325;-.0952,.6349,-1.3113;-1.4127,.9999,-1.3274;-2.0738,1.5039,-.2012;-1.8124,2.044,1.8176;.5464,1.4088,1.95;.3371,.2595,-2.2397;-2.0249,.9194,-2.2244;-3.4687,1.7828,-.21;-3.9786,2.1828,.8085;-4.075,1.6494,-1.2445;1.995,.3061,-.078;2.8635,.5295,1.0603;2.6535,-.3829,-1.1673;4.2498,.1543,.533;2.8215,1.5786,1.4007;3.9443,-.9003,-.5318;2.0278,-1.2028,-1.5613;4.9216,-.2054,1.3245;3.7609,-1.877,-.0556;2.8657,.2976,-2.0172;4.7546,-1.0316,-1.2622;4.7225,1.0336,.0672;2.5741,-.1024,1.9245;-3.9707,-1.2941,.1916;-4.1864,-.8161,1.1489;-4.7701,-1.3985,-.5409;-2.747,-1.7432,-.0911;-2.5149,-2.2294,-1.0489;-1.7073,-1.6012,.7537;-.5377,-2.3024,.434;-.2347,-2.1252,-.6134;.2599,-1.925,1.0864;-.6573,-3.3887,.5967; /usr/local/CompChem/Gaussian/g16/g16 Output=70_OMe_adduct.log chk=70_OMe_adduct.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 12 12 12 12 12 14 1 1 1 1 11 1 1 14 12 12 12 1 12 1 1 1 1 1 1 1 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 3 1 1 2 0 0 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 11 11 14 14 15 15 15 16 16 16 17 17 17 19 19 20 27 27 27 30 30 32 33 33 33 2 6 7 3 8 4 14 5 9 6 10 11 12 13 15 16 17 18 26 19 20 23 19 21 25 22 24 34 28 29 30 31 32 33 34 35 36 1.3628 1.4002 1.089 1.423 1.0903 1.4187 1.3777 1.3673 1.0907 1.3998 1.0889 1.4225 1.2072 1.2064 1.4491 1.4474 1.5299 1.1037 1.109 1.5289 1.1041 1.1092 1.5296 1.0987 1.1016 1.1019 1.0987 2.6207 1.0915 1.0893 1.3338 1.0989 1.3471 1.4007 1.1046 1.0974 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 12 3 3 15 14 14 14 17 17 18 14 14 14 19 19 20 15 15 15 19 19 21 16 16 16 17 17 22 16 28 28 29 27 27 31 30 32 32 32 34 34 35 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 27 27 27 30 30 30 32 33 33 33 33 33 33 34 6 7 7 3 8 8 4 14 14 5 9 9 6 10 10 5 11 11 12 13 13 15 16 16 17 18 26 18 26 26 19 20 23 20 23 23 19 21 25 21 25 25 17 22 24 22 24 24 34 29 30 30 31 32 32 33 34 35 36 35 36 36 33 122.9746 122.0028 115.0114 121.4094 117.656 120.923 115.6184 122.0893 122.2738 121.4824 120.886 117.6316 122.8025 122.1197 115.0778 115.6625 122.3238 121.9202 118.2892 118.4508 123.2158 123.4786 123.4253 113.074 103.5633 111.4727 111.5811 111.9523 111.4253 106.9399 103.4373 111.3603 111.8145 112.0534 111.3845 106.8902 103.1835 112.7149 109.8065 113.4425 109.9761 107.6704 102.9795 109.8189 112.7511 110.0936 113.4465 107.7028 128.4312 119.1183 120.9752 119.9059 121.8325 122.6581 115.4842 116.6453 111.4169 107.4 111.6057 108.008 109.0919 109.2203 129.5101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 6 6 7 7 2 2 7 7 1 1 8 8 2 2 14 14 2 2 4 4 3 3 9 9 4 4 10 10 1 1 5 5 3 3 3 16 16 16 3 3 3 15 15 15 14 14 14 18 18 18 26 26 26 14 14 14 20 20 20 23 23 23 14 19 23 15 15 15 21 21 21 25 25 25 16 28 28 29 29 27 31 30 30 30 32 35 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 27 27 27 27 30 30 32 32 32 33 33 33 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 14 14 14 14 5 5 5 5 6 6 6 6 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 19 19 19 19 19 19 19 19 19 34 30 30 30 30 32 32 33 33 33 34 34 34 3 8 3 8 5 11 5 11 4 14 4 14 5 9 5 9 15 16 15 16 6 10 6 10 1 11 1 11 12 13 12 13 17 18 26 17 18 26 19 20 23 19 20 23 19 21 25 19 21 25 19 21 25 17 22 24 17 22 24 17 22 24 34 34 34 16 22 24 16 22 24 16 22 24 33 31 32 31 32 33 33 34 35 36 20 20 20 0.0894 -178.6784 178.8099 0.0421 -1.7087 174.8371 179.4887 -3.9655 1.8103 -176.6614 -179.4619 2.0664 -2.1019 177.9484 176.3667 -3.583 -8.6697 173.1576 172.9602 -5.2126 0.5146 -179.5714 -179.5342 0.3798 1.4067 -175.1543 -178.5128 4.9261 1.755 179.4175 178.0865 -4.2509 -168.1707 -47.6307 71.861 10.1717 130.7117 -109.7966 -168.5051 -47.9775 71.5323 13.1515 133.6791 -106.8111 -29.1825 -151.9351 88.0306 -149.3967 87.8507 -32.1836 90.892 -31.8606 -151.8949 -30.8686 86.3784 -153.5137 -150.9239 -33.6768 86.431 89.3875 -153.3654 -33.2576 -7.1812 108.1378 -129.5759 37.1768 -79.8757 159.3548 159.4429 42.3904 -78.3792 -79.9166 163.0309 42.2613 -40.5547 179.8085 -2.1006 -0.4774 177.6135 169.9862 -11.8105 50.4552 168.5495 -71.7695 123.3576 5.6297 -112.9789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 340 A 324 A 540 340 1120.7613875513 36 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 58 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00062 0.00075 0.00151 0.00193 0.00348 0.00478 0.00682 0.00966 0.01343 0.01538 0.01731 0.01975 0.02029 0.02115 0.02174 0.02234 0.02357 0.02397 0.02693 0.02907 0.02998 0.03120 0.03869 0.04316 0.04604 0.04746 0.04916 0.05267 0.05388 0.05724 0.06075 0.06384 0.06774 0.06838 0.06899 0.07627 0.08153 0.08420 0.08892 0.09365 0.11095 0.12169 0.12407 0.14814 0.15698 0.15891 0.15917 0.15972 0.15993 0.15998 0.16010 0.16052 0.16065 0.19441 0.20793 0.21689 0.21935 0.22084 0.22926 0.23811 0.23917 0.24157 0.24235 0.25198 0.26503 0.27766 0.28426 0.28576 0.31832 0.32614 0.32643 0.32981 0.33159 0.33233 0.33475 0.33509 0.33812 0.33817 0.33835 0.33976 0.34323 0.34636 0.34791 0.34907 0.34926 0.34943 0.35019 0.36674 0.37723 0.39815 0.41805 0.42290 0.44221 0.45717 0.46771 0.48783 0.50533 0.52456 0.56220 0.58752 1.11734 -2.02952039e-06 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.57611 2.64636 2.05779 2.68847 2.06048 2.68183 2.60281 2.58315 2.06108 2.64544 2.05759 2.68769 2.28116 2.27981 2.73789 2.73557 2.89086 2.08558 2.09610 2.88947 2.08677 2.09589 2.89038 2.07627 2.08165 2.08222 2.07626 4.92946 2.06304 2.05881 2.51943 2.07689 2.54589 2.64702 2.08728 2.07368 2.08786 2.14661 2.12930 2.00717 2.11948 2.05303 2.11047 2.01729 2.13131 2.13415 2.12073 2.10997 2.05248 2.14400 2.13131 2.00788 2.01790 2.13516 2.12949 2.06405 2.06652 2.15231 2.15464 2.15479 1.97353 1.80754 1.94546 1.94775 1.95411 1.94447 1.86635 1.80566 1.94459 1.95089 1.95454 1.94468 1.86542 1.80049 1.96733 1.91633 1.97990 1.91981 1.87935 1.79800 1.91662 1.96767 1.92126 1.98001 1.87964 2.14604 2.07886 2.11144 2.09273 2.12650 2.14226 2.01401 2.03502 1.94577 1.87405 1.94748 1.88472 1.90410 1.90617 2.50386 -0.00395 -3.12442 3.12148 0.00101 -0.01481 3.08928 -3.14127 -0.03718 0.02340 -3.08718 -3.14002 0.03259 -0.02466 3.11537 3.08586 -0.05729 -0.14469 3.02145 3.02999 -0.08705 0.00658 -3.13375 -3.13350 0.00935 0.01350 -3.09073 -3.12927 0.04969 0.01298 3.12892 3.11470 -0.05256 -2.93599 -0.83201 1.25351 0.18334 2.28732 -1.91035 -2.94052 -0.83760 1.24827 0.22334 2.32626 -1.87106 -0.51221 -2.65438 1.53368 -2.61032 1.53070 -0.56443 1.58371 -0.55846 -2.65359 -0.53490 1.51150 -2.67576 -2.63104 -0.58465 1.51128 1.56374 -2.67305 -0.57713 -0.21721 1.79580 -2.35310 0.64823 -1.39489 2.78081 2.78198 0.73887 -1.36862 -1.39521 2.84486 0.73737 -0.52521 -3.13967 -0.03045 -0.01727 3.09195 2.91635 -0.25569 0.87513 2.93621 -1.25876 2.14089 0.08623 -1.98361 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00005 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00005 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00004 0.00002 0.00002 -0.00001 -0.00006 0.00000 -0.00010 0.00000 -0.00004 0.00004 -0.00002 -0.00001 -0.00010 -0.00001 0.00004 0.00003 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2.11949 2.05304 2.11046 2.01729 2.13128 2.13418 2.12072 2.10999 2.05248 2.14400 2.13130 2.00789 2.01791 2.13516 2.12948 2.06405 2.06652 2.15231 2.15463 2.15480 1.97351 1.80756 1.94548 1.94773 1.95407 1.94449 1.86635 1.80563 1.94457 1.95092 1.95458 1.94466 1.86541 1.80052 1.96734 1.91632 1.97991 1.91978 1.87934 1.79797 1.91662 1.96768 1.92128 1.98000 1.87965 2.14593 2.07886 2.11143 2.09274 2.12652 2.14224 2.01401 2.03501 1.94577 1.87407 1.94751 1.88471 1.90407 1.90617 2.50391 -0.00396 -3.12437 3.12143 0.00102 -0.01480 3.08926 -3.14124 -0.03718 0.02341 -3.08711 -3.14006 0.03260 -0.02468 3.11540 3.08579 -0.05732 -0.14524 3.02187 3.02950 -0.08657 0.00659 -3.13372 -3.13353 0.00935 0.01349 -3.09070 -3.12930 0.04969 0.01300 3.12879 3.11468 -0.05272 -2.93557 -0.83161 1.25391 0.18288 2.28684 -1.91083 -2.94093 -0.83799 1.24788 0.22381 2.32675 -1.87057 -0.51197 -2.65417 1.53390 -2.61009 1.53089 -0.56422 1.58395 -0.55825 -2.65336 -0.53518 1.51122 -2.67603 -2.63131 -0.58491 1.51103 1.56347 -2.67332 -0.57738 -0.21741 1.79559 -2.35332 0.64825 -1.39485 2.78083 2.78204 0.73894 -1.36857 -1.39518 2.84490 0.73740 -0.52457 -3.13975 -0.03057 -0.01727 3.09191 2.91612 -0.25596 0.87509 2.93617 -1.25878 2.14016 0.08549 -1.98433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000015 0.001654 0.000321 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.168239e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 14 14 15 15 15 16 16 16 17 17 17 19 19 20 27 27 27 30 30 32 33 33 33 2 6 7 3 8 4 14 5 9 6 10 11 12 13 15 16 17 18 26 19 20 23 19 21 25 22 24 34 28 29 30 31 32 33 34 35 36 1.3632 1.4004 1.0889 1.4227 1.0904 1.4192 1.3774 1.3669 1.0907 1.3999 1.0888 1.4223 1.2071 1.2064 1.4488 1.4476 1.5298 1.1036 1.1092 1.529 1.1043 1.1091 1.5295 1.0987 1.1016 1.1019 1.0987 2.6086 1.0917 1.0895 1.3332 1.099 1.3472 1.4007 1.1045 1.0973 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 12 3 3 15 14 14 14 17 17 18 14 14 14 19 19 20 15 15 15 19 19 21 16 16 16 17 17 22 16 28 28 29 27 27 31 30 32 32 32 34 34 35 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 27 27 27 30 30 30 32 33 33 33 33 33 33 34 6 7 7 3 8 8 4 14 14 5 9 9 6 10 10 5 11 11 12 13 13 15 16 16 17 18 26 18 26 26 19 20 23 20 23 23 19 21 25 21 25 25 17 22 24 22 24 24 34 29 30 30 31 32 32 33 34 35 36 35 36 36 33 122.9919 121.9998 115.0024 121.4375 117.6302 120.921 115.5823 122.115 122.2778 121.5089 120.8924 117.5987 122.8419 122.1149 115.0432 115.6172 122.3356 122.0109 118.2615 118.403 123.318 123.4517 123.4605 113.0747 103.5643 111.4667 111.598 111.9622 111.41 106.9341 103.4566 111.4167 111.7778 111.9868 111.4218 106.8807 103.1607 112.7197 109.7977 113.4399 109.9967 107.6787 103.018 109.8145 112.7389 110.0803 113.4459 107.6954 122.959 119.11 120.9763 119.9047 121.8395 122.7427 115.394 116.5982 111.4846 107.3753 111.5826 107.9863 109.097 109.2154 143.4604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 6 6 7 7 2 2 7 7 1 1 8 8 2 2 14 14 2 2 4 4 3 3 9 9 4 4 10 10 1 1 5 5 3 3 3 16 16 16 3 3 3 15 15 15 14 14 14 18 18 18 26 26 26 14 14 14 20 20 20 23 23 23 14 19 23 15 15 15 21 21 21 25 25 25 16 28 28 29 29 27 31 30 30 30 32 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 27 27 27 27 30 30 32 32 32 33 33 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 14 14 14 14 5 5 5 5 6 6 6 6 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 19 19 19 19 19 19 19 19 19 34 30 30 30 30 32 32 33 33 33 34 34 3 8 3 8 5 11 5 11 4 14 4 14 5 9 5 9 15 16 15 16 6 10 6 10 1 11 1 11 12 13 12 13 17 18 26 17 18 26 19 20 23 19 20 23 19 21 25 19 21 25 19 21 25 17 22 24 17 22 24 17 22 24 34 34 34 16 22 24 16 22 24 16 22 24 33 31 32 31 32 33 33 34 35 36 20 20 -0.2265 -179.0158 178.8474 0.0581 -0.8483 177.0029 -179.9818 -2.1305 1.3405 -176.8825 -179.9098 1.8671 -1.4131 178.4975 176.8068 -3.2826 -8.29 173.1164 173.6057 -4.9878 0.3772 -179.5509 -179.5363 0.5357 0.7732 -177.0857 -179.294 2.8471 0.744 179.2738 178.4589 -3.0112 -168.2201 -47.6709 71.8207 10.5045 131.0537 -109.4547 -168.4793 -47.9907 71.5206 12.7962 133.2848 -107.2039 -29.3477 -152.0849 87.8732 -149.5603 87.7025 -32.3394 90.7397 -31.9975 -152.0394 -30.6473 86.6026 -153.31 -150.7476 -33.4977 86.5897 89.5957 -153.1544 -33.067 -12.4452 102.8918 -134.8228 37.1406 -79.9213 159.3287 159.396 42.3341 -78.4159 -79.9399 162.9982 42.2482 -30.0925 -179.8896 -1.7446 -0.9895 177.1555 167.0944 -14.6499 50.1413 168.2324 -72.1218 122.664 4.9406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0299962121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.95219999999995 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0.000000 1.363217 0.000000 2.430111 1.422675 0.000000 2.749128 2.404513 1.419166 0.000000 2.369822 2.750585 2.431111 1.366946 0.000000 1.400395 2.428682 2.868056 2.429785 1.399908 0.000000 1.088934 2.148817 3.429619 3.836980 3.337592 2.106166 0.000000 2.103787 1.090360 2.192510 3.412647 3.839928 3.392083 2.446301 0.000000 3.838758 3.413191 2.189295 1.090674 2.107012 3.393472 4.925816 4.349710 0.000000 3.337856 3.838296 3.430532 2.153271 1.088828 2.106118 4.200647 4.926816 2.451487 0.000000 2.472774 3.731715 4.289317 3.731198 2.468481 1.422264 2.630477 4.575861 4.575169 2.624485 0.000000 2.745543 4.107617 4.976911 4.688072 3.542326 2.259621 2.392101 4.731126 5.623209 3.822383 1.207140 0.000000 3.545870 4.688685 4.976776 4.107981 2.741712 2.260673 3.827262 5.623751 4.731323 2.385867 1.206421 2.124267 0.000000 3.692824 2.450415 1.377350 2.449251 3.695412 4.244486 4.594665 2.725227 2.724948 4.598024 5.664811 6.326922 6.327791 0.000000 4.300550 2.937504 2.489220 3.793587 4.919861 5.188321 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3.441049 3.735797 4.384826 3.929971 5.125048 6.139899 5.592012 7.231531 6.649653 6.684680 4.923314 7.910486 6.435715 6.187975 7.539066 7.924373 5.912240 1.333226 2.113667 2.100661 0.000000 4.547467 4.736522 4.332392 3.628924 3.396684 3.914135 5.254573 5.560727 3.783415 3.389576 4.389186 5.213048 4.389091 5.086543 6.233038 5.264595 7.141231 6.857105 6.381059 4.440231 7.861731 6.126263 5.802709 7.124671 7.817012 6.107147 2.128704 3.101756 2.456262 1.099045 0.000000 3.263722 3.389640 3.500816 3.463471 3.338187 3.251891 3.772237 3.965229 4.096370 3.895837 3.929811 4.405594 4.484203 4.304963 5.106377 4.984615 6.279315 5.611944 5.912898 4.481671 6.865080 5.616439 5.731679 6.868857 7.042198 4.737821 2.352762 2.631371 3.331678 1.347230 2.071923 0.000000 3.953216 3.571656 3.309119 3.501841 3.891474 4.134251 4.603028 4.005607 3.912386 4.517702 5.079616 5.635074 5.620789 3.666789 4.399105 4.125534 5.356391 5.129423 4.836689 3.557311 5.866256 4.386405 5.022715 5.770593 6.224747 3.972129 3.581903 3.998301 4.433317 2.338153 2.475829 1.400745 0.000000 4.123519 3.625449 2.937007 2.887061 3.502959 4.112454 4.965361 4.220972 3.041266 4.041342 5.171784 5.921732 5.572506 3.187608 4.182767 3.340395 4.962656 4.989103 4.215459 2.608557 5.605250 3.872950 4.157964 5.051661 5.752130 4.009859 3.914953 4.528841 4.595531 2.592547 2.311241 2.077359 1.104543 0.000000 3.727757 3.085735 3.001158 3.635554 4.188779 4.270741 4.301365 3.254093 4.172765 5.004065 5.342092 5.769055 6.065549 3.172240 3.594296 3.872974 4.639167 4.298096 4.378327 3.577374 5.049466 3.929563 4.855333 5.403053 5.553154 3.005068 4.369843 4.584229 5.312374 3.233369 3.511637 2.020965 1.097346 1.781215 0.000000 4.996869 4.640844 4.375224 4.534211 4.899511 5.146044 5.562490 4.979897 4.820265 5.416677 5.970238 6.478931 6.440239 4.575090 5.196287 4.856658 6.001182 6.006176 5.368861 4.182091 6.383970 4.725115 5.801371 6.237586 6.946668 4.651929 3.922847 4.372221 4.697465 2.748927 2.765258 2.078781 1.104849 1.799786 1.795247 0.000000 C12H20BN2O(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 0 198.95219999999995 AuxInfo=1/0/N:17,19,2,4,15,16,1,5,3,11,14,6;27,33,30,32/E:(1,2)(3,4)(5,6)(7,8);/CRV:3.3,4.3,7.3,8.3,9.3;1.3,3.3/rA:36nC3C3C3C3C3NHHHHBHHNCCCHCHHHHHHHC3HHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s3;s14;s14;s15;s15;s16s17;s16;s17;s19;s16;s19;s17;s15;;s27;s27;s27;s30;s30;s32;s33;s33;s33;/rC:-1.2621,-1.6621,-.9796;.0488,-1.2894,-1.0093;.689,-.7359,.1343;-.1175,-.6307,1.2972;-1.43,-1.0125,1.2933;-2.0652,-1.5355,.1607;-1.7662,-2.0695,-1.8546;.588,-1.4114,-1.9491;.2926,-.2413,2.2298;-2.0597,-.9294,2.1777;-3.4474,-1.8706,.1587;-3.9323,-2.2905,-.864;-4.0694,-1.7466,1.1849;1.9941,-.2967,.102;2.8812,-.5108,-1.0232;2.6289,.4006,1.2004;4.2566,-.1278,-.4737;2.8515,-1.5591,-1.3671;3.9273,.9248,.5861;1.9919,1.2184,1.5809;4.9389,.2363,-1.2541;3.7466,1.9004,.107;2.8298,-.2759,2.056;4.7245,1.0605,1.3299;4.7267,-1.0045,-.0006;2.6011,.1217,-1.8902;-3.9686,1.4327,.0537;-4.3457,.9571,-.8537;-4.6505,1.601,.8866;-2.6879,1.7872,.1611;-2.2927,2.2651,1.0685;-1.7836,1.5553,-.8103;-.5544,2.2168,-.6938;-.1166,2.0829,.3114;.1301,1.7672,-1.4242;-.6526,3.2969,-.9043; 0.9414093 0.3225324 0.2828817 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= 339 339 339 339 339 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 339 339 339 339 339 MxSgAt= 36 MxSgA2= 36. 1 0.7920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C N H H H H B H H N C C C H C H H H H H H H C H H C H O C H H H 13 13 13 13 13 14 1 1 1 1 11 1 1 14 13 13 13 1 13 1 1 1 1 1 1 1 13 1 1 13 1 17 13 1 1 1 0.06032 -0.04938 0.06899 -0.05027 0.06335 -0.04026 -0.00496 0.00205 0.00207 -0.00527 0.03816 -0.00403 -0.00406 0.02812 -0.00630 -0.00655 -0.00000 0.00203 0.00019 0.00183 0.00013 0.00004 0.00333 0.00014 0.00000 0.00326 0.00162 0.00048 0.00022 0.00375 -0.00021 0.00399 0.00090 0.00019 0.00013 0.00045 67.80671 -55.51689 77.56081 -56.50957 71.21255 -13.00764 -22.16756 9.15341 9.25111 -23.55483 54.73562 -18.01967 -18.14468 9.08577 -7.07784 -7.36674 -0.00555 9.05427 0.21863 8.19755 0.57476 0.16270 14.86618 0.63300 0.01722 14.55824 1.82394 2.14055 1.00443 4.21224 -0.93221 -2.41990 1.01597 0.83411 0.57225 2.00536 24.19512 -19.80981 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4.216 -1.991 -1.949 3.941 14 N 14 -0.2988 0.9072 -0.2961 0.6329 0.4206 0.65 0.7142 0.0068 -0.6999 -0.006 -0.0024 0.0085 -0.81 -0.328 1.138 -0.289 -0.117 0.406 -0.27 -0.11 0.38 15 C 13 -0.2692 0.9032 -0.3344 0.7297 -0.0353 -0.6829 0.6285 0.4278 0.6495 -0.0058 -0.0023 0.0081 -0.783 -0.305 1.088 -0.279 -0.109 0.388 -0.261 -0.102 0.363 16 C 13 -0.2142 0.905 -0.3675 0.0715 0.3897 0.9181 0.9742 0.1704 -0.1482 -0.0022 -0.0018 0.004 -0.289 -0.246 0.535 -0.103 -0.088 0.191 -0.096 -0.082 0.178 17 C 13 -0.2983 0.7046 -0.6439 0.6965 0.6219 0.3579 -0.6526 0.3417 0.6763 -0.003 -0.0025 0.0055 -1.586 -1.331 2.917 -0.566 -0.475 1.041 -0.529 -0.444 0.973 18 H 1 -0.3075 0.7708 -0.558 -0.2818 0.4863 0.8271 0.9089 0.4116 0.0676 -0.0022 -0.0018 0.004 -0.299 -0.24 0.538 -0.107 -0.086 0.192 -0.1 -0.08 0.18 19 C 13 -0.268 0.7511 -0.6034 0.8839 -0.0574 -0.4641 0.3832 0.6577 0.6485 -0.003 -0.0025 0.0055 -1.614 -1.32 2.934 -0.576 -0.471 1.047 -0.538 -0.44 0.979 20 H 1 -0.0687 0.9504 0.3035 0.3855 -0.2553 0.8867 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0.9697 0.2443 -0.0033 -3.0E-4 0.0036 -1.752 -0.183 1.934 -0.625 -0.065 0.69 -0.584 -0.061 0.645 34 H 1 -0.0184 0.4381 0.8987 0.9998 0.0033 0.0189 0.0053 0.8989 -0.4381 -0.0033 -0.0011 0.0044 -1.748 -0.593 2.341 -0.624 -0.212 0.835 -0.583 -0.198 0.781 35 H 1 1.96391480e+00 8.04382038e-01 2.33303847e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 6 6 6 6 6 7 1 1 1 1 5 1 1 7 6 6 6 1 6 1 1 1 1 1 1 1 6 1 1 6 1 8 6 1 1 1 -0.000003490 -0.000002226 -0.000002497 0.000000484 -0.000000042 0.000000344 0.000000884 -0.000001659 -0.000000302 -0.000000646 0.000002140 0.000000541 -0.000002268 0.000001211 0.000004305 0.000003680 0.000002921 0.000001739 0.000000447 -0.000001006 0.000002152 -0.000000462 -0.000001414 0.000001249 -0.000000465 0.000001080 -0.000000231 0.000000115 0.000000623 0.000000984 0.000162446 0.000979048 -0.000125851 -0.000001936 -0.000001105 0.000001493 0.000000544 0.000001085 0.000002246 -0.000001268 0.000000144 -0.000001377 0.000000800 -0.000001114 0.000001598 0.000000216 0.000000280 -0.000000542 -0.000000456 0.000001191 -0.000000376 0.000000441 -0.000000190 0.000000606 -0.000001759 0.000000700 -0.000001357 0.000000103 0.000000866 -0.000000509 0.000000300 -0.000001012 -0.000000485 0.000000241 0.000000169 -0.000001761 -0.000000232 0.000001663 0.000000357 0.000000383 0.000001456 -0.000001167 0.000000029 -0.000000036 0.000000772 0.000000248 -0.000000805 -0.000000497 -0.000160511 -0.000978496 0.000129301 0.000001631 -0.000001825 0.000000409 -0.000000473 -0.000001209 -0.000001765 0.000000715 0.000001083 -0.000002639 -0.000000738 -0.000000931 -0.000001946 -0.000000060 -0.000000103 0.000000186 0.000001417 -0.000005164 -0.000001679 -0.000000418 0.000002002 0.000000529 0.000000098 0.000000493 -0.000001574 -0.000000038 0.000000182 -0.000002258 0.000979048 0.000136114 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7930 0.7930 0.7921 0.7928 0.7925 0.7921 0.7924 0.7923 0.7924 0.7923 0.7924 0.7924 0.7924 0.7924 0.7924 0.7924 0.7924 0.7924 0.7924 0.7924 0.7924 0.7924 0.7924 0.7924 0.7924 0.7924 0.7924 0.7925 0.7924 0.7924 0.7924 0.7924 0.7924 0.7923 0.7924 0.7924 0.7924 0.7925 0.7924 0.7924 0.7926 0.7924 0.7924 0.7924 0.7925 0.7925 0.7924 0.7924 0.7924 0.7924 0.7924 0.7925 0.7924 0.7924 0.7924 0.7925 open 1 1 1 -678.136989679699 -678.136992565536 -0.000002885837 -678.136992702384 -0.000000136848 -678.136992705472 -0.000000003088 -678.136992706944 -0.000000001472 -678.136992707051 -0.000000000107 -678.136992707073 -0.000000000022 -678.136992707079 -0.000000000006 -678.136992707 8 0.7924 6.705784636714e+02 -3.809955886286e+03 1.342047766495e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572624090 LenY= 1572508049 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. 0.7924 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C N H H H H B H H N C C C H C H H H H H H H C H H C H O C H H H 13 13 13 13 13 14 1 1 1 1 11 1 1 14 13 13 13 1 13 1 1 1 1 1 1 1 13 1 1 13 1 17 13 1 1 1 0.06111 -0.04961 0.06897 -0.05037 0.06353 -0.04233 -0.00501 0.00206 0.00207 -0.00527 0.03847 -0.00409 -0.00411 0.02842 -0.00640 -0.00659 0.00000 0.00202 0.00017 0.00187 0.00013 0.00003 0.00333 0.00014 0.00001 0.00328 0.00181 0.00032 0.00008 0.00214 -0.00007 0.00350 0.00127 0.00018 0.00008 0.00042 68.70283 -55.76704 77.54051 -56.62413 71.42269 -13.67810 -22.37704 9.19321 9.27158 -23.55425 55.17433 -18.27105 -18.39244 9.18278 -7.19304 -7.41340 0.00452 9.02687 0.18634 8.37854 0.55945 0.14606 14.90193 0.61911 0.03165 14.64617 2.03513 1.41400 0.36262 2.40815 -0.31778 -2.12169 1.42227 0.82026 0.37600 1.89357 24.51488 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0.101 0.105 -0.193 0.095 0.098 27 C 13 -0.3117 0.1214 0.9424 0.7894 0.5851 0.1857 -0.5289 0.8018 -0.2782 -0.0027 -0.0018 0.0045 -1.438 -0.962 2.399 -0.513 -0.343 0.856 -0.48 -0.321 0.8 28 H 1 -0.2191 -0.368 0.9036 0.7625 0.5133 0.3939 -0.6088 0.7753 0.1681 -0.0019 -0.001 0.0028 -0.994 -0.523 1.517 -0.355 -0.187 0.541 -0.332 -0.174 0.506 29 H 1 -0.6417 0.0218 0.7666 0.7353 0.3017 0.6069 -0.2181 0.9532 -0.2096 -0.0076 -0.0071 0.0147 -1.014 -0.958 1.972 -0.362 -0.342 0.704 -0.338 -0.32 0.658 30 C 13 0.8377 0.2247 -0.4977 0.5223 -0.064 0.8503 -0.1593 0.9723 0.171 -0.0024 -0.0012 0.0036 -1.288 -0.617 1.904 -0.459 -0.22 0.68 -0.43 -0.206 0.635 31 H 1 -0.4585 0.2026 0.8653 0.8585 0.3526 0.3723 -0.2297 0.9136 -0.3356 -0.0112 -0.0096 0.0209 0.814 0.697 -1.51 0.29 0.249 -0.539 0.271 0.232 -0.504 32 O 17 -0.0647 0.2358 0.9697 0.9882 0.1503 0.0294 -0.1388 0.9601 -0.2427 -0.0034 -1.0E-4 0.0035 -0.462 -0.013 0.475 -0.165 -0.005 0.169 -0.154 -0.004 0.158 33 C 13 0.0826 -0.1322 0.9878 0.9937 0.0866 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0.62635 0.63455 0.65118 0.65317 0.67188 0.69369 0.69586 0.70184 0.70492 0.71015 0.71924 0.72677 0.73364 0.74010 0.74531 0.74645 0.74891 0.75428 0.75551 0.76101 0.76767 0.77241 0.77449 0.77783 0.78179 0.78695 0.79694 0.80013 0.80438 0.80727 0.81814 0.82492 0.83284 0.84694 0.85280 0.87086 0.87577 0.89010 0.89198 0.89245 0.90815 0.93884 0.98009 0.98333 1.01123 1.03081 1.04492 1.07543 1.08733 1.09241 1.10996 1.12822 1.13598 1.14275 1.15159 1.16506 1.17855 1.20219 1.23172 1.23930 1.28546 1.30929 1.32381 1.32936 1.33730 1.35301 1.35886 1.37182 1.38345 1.39238 1.39730 1.40360 1.42803 1.44245 1.46490 1.48055 1.50909 1.51611 1.53300 1.55087 1.58421 1.59176 1.60475 1.62461 1.63604 1.65068 1.68658 1.69689 1.70898 1.75408 1.76221 1.77463 1.78319 1.80252 1.80588 1.81555 1.81845 1.82662 1.83793 1.84703 1.85483 1.86058 1.86185 1.86776 1.87795 1.88606 1.88829 1.90037 1.90807 1.91092 1.91465 1.92047 1.93233 1.93927 1.96028 1.96813 1.97332 1.97716 1.98344 1.99273 1.99782 2.00661 2.01181 2.01676 2.02128 2.04169 2.04912 2.05350 2.07937 2.08228 2.09311 2.10871 2.11511 2.15181 2.15756 2.19400 2.19907 2.20200 2.22664 2.22984 2.26542 2.28671 2.29177 2.29879 2.34201 2.35384 2.35667 2.38261 2.40041 2.40698 2.41863 2.42236 2.43005 2.43714 2.44027 2.47830 2.48439 2.49272 2.51137 2.52423 2.53131 2.54090 2.54931 2.63972 2.65692 2.66621 2.67773 2.72231 2.72689 2.74460 2.75675 2.76333 2.78977 2.79508 2.80265 2.81688 2.83032 2.84538 2.85326 2.86484 2.89741 2.91599 2.92573 2.93557 2.94364 2.96740 2.98888 3.01537 3.02640 3.05141 3.06620 3.07491 3.08729 3.10317 3.12858 3.15374 3.17031 3.21058 3.23837 3.27146 3.31326 3.36169 3.51892 3.52461 3.71700 3.72495 2-A. 2.03555143e+00 8.08630279e-01 1.93933130e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1739 2.0553 0.4929 5.5889 -102.1385 -100.6839 -93.6853 -2.0604 -2.4842 4.0261 -3.3026 -1.8480 5.1506 -2.0604 -2.4842 4.0261 94.0612 33.0914 -2.3619 23.3901 19.5124 3.0627 8.8816 3.5102 -4.6756 -6.9202 -4184.5436 -1195.0580 -553.6690 -111.0945 2.3738 -48.4290 5.3856 2.5319 9.4362 -956.8554 -757.8052 -287.3995 25.6515 -7.0939 -11.1926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -678.1369927 0.79245 0. 0.751215 9.073E-9 9.665E-6 -2.4459997,-1.357733,3.8037327,1.5442358,1.8571524,3.0044889 C01 [X(C12H20B1N2O1)] 2.0347229 -0.8102588 -0.1958214 0.000001640 -0.000002255 -0.000008184 -0.000010119 0.000002420 0.000009794 0.000005881 -0.000003113 -0.000013606 0.000010692 -0.000001118 0.000001468 -0.000018206 0.000000677 0.000006012 0.000020746 0.000018712 0.000007320 0.000000042 -0.000003352 0.000001406 0.000001447 0.000000117 0.000001062 -0.000002242 0.000000154 0.000000656 -0.000000084 -0.000000664 0.000000969 -0.000007700 -0.000004645 -0.000006239 -0.000001035 -0.000000195 0.000002709 0.000002007 0.000009334 0.000001778 -0.000005190 -0.000000553 0.000002895 -0.000000514 -0.000000480 -0.000002654 0.000016143 -0.000012741 0.000019322 0.000001223 0.000000678 0.000001035 0.000000732 -0.000000560 0.000000077 -0.000003448 0.000001379 -0.000003678 -0.000024869 0.000027322 -0.000016410 0.000000516 0.000001085 -0.000000823 -0.000000591 0.000000286 -0.000000863 0.000000246 -0.000001519 -0.000003685 -0.000000510 0.000000168 -0.000000765 -0.000000200 0.000001270 -0.000001144 0.000000738 -0.000000013 -0.000000399 -0.000003221 -0.000005637 -0.000001863 -0.000000698 -0.000000577 0.000004423 -0.000000040 0.000000733 0.000003401 0.000007188 -0.000020069 -0.000002916 -0.000000620 0.000000062 0.000002201 0.000003577 0.000017754 -0.000002951 -0.000012904 0.000034023 -0.000004905 0.000021757 -0.000051612 0.000004549 -0.000006466 -0.000005249 0.000001940 0.000004083 -0.000001823 -0.000001929 198.95219999999995 AuxInfo=1/0/N:17,19,2,4,15,16,1,5,3,11,14,6;27,33,30,32/E:(1,2)(3,4)(5,6)(7,8);/CRV:3.3,4.3,7.3,8.3,9.3;1.3,3.3/rA:36nC3C3C3C3C3NHHHHBHHNCCCHCHHHHHHHC3HHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s3;s14;s14;s15;s15;s16s17;s16;s17;s19;s16;s19;s17;s15;;s27;s27;s27;s30;s30;s32;s33;s33;s33;/rC:-1.2645,1.6671,.975;.0464,1.2938,1.0031;.6839,.7366,-.1402;-.1252,.6283,-1.3011;-1.4375,1.0109,-1.2955;-2.07,1.5375,-.1631;-1.7665,2.0773,1.8499;.5876,1.4183,1.9414;.2828,.2359,-2.2334;-2.0691,.9254,-2.1783;-3.4521,1.8733,-.1592;-3.9345,2.2965,.8632;-4.0763,1.7466,-1.1838;1.9887,.2967,-.1094;2.8784,.5138,1.0133;2.6209,-.4041,-1.207;4.2524,.1284,.4621;2.8499,1.5631,1.3542;3.9203,-.9271,-.5939;1.9826,-1.2227,-1.5837;4.9362,-.2338,1.2421;3.7402,-1.9012,-.1115;2.8203,.2698,-2.0651;4.7159,-1.0654,-1.339;4.722,1.0034,-.0146;2.5997,-.116,1.8828;-3.9747,-1.4293,-.0434;-4.3497,-.9509,.8635;-4.6584,-1.5997,-.8743;-2.6944,-1.7848,-.1524;-2.3014,-2.2656,-1.0592;-1.788,-1.5505,.8164;-.5594,-2.213,.6993;-.1236,-2.0823,-.3072;.127,-1.7616,1.4269;-.6577,-3.2924,.9132; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 102 C1[X(C12H20BN2O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.95219999999995 AuxInfo=1/0/N:17,19,2,4,15,16,1,5,3,11,14,6;27,33,30,32/E:(1,2)(3,4)(5,6)(7,8);/CRV:3.3,4.3,7.3,8.3,9.3;1.3,3.3/rA:36nC3C3C3C3C3NHHHHBHHNCCCHCHHHHHHHC3HHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s3;s14;s14;s15;s15;s16s17;s16;s17;s19;s16;s19;s17;s15;;s27;s27;s27;s30;s30;s32;s33;s33;s33;/rC:-1.2645,1.6671,.975;.0464,1.2938,1.0031;.6839,.7366,-.1402;-.1252,.6283,-1.3011;-1.4375,1.0109,-1.2955;-2.07,1.5375,-.1631;-1.7665,2.0773,1.8499;.5876,1.4183,1.9414;.2828,.2359,-2.2334;-2.0691,.9254,-2.1783;-3.4521,1.8733,-.1592;-3.9345,2.2965,.8632;-4.0763,1.7466,-1.1838;1.9887,.2967,-.1094;2.8784,.5138,1.0133;2.6209,-.4041,-1.207;4.2524,.1284,.4621;2.8499,1.5631,1.3542;3.9203,-.9271,-.5939;1.9826,-1.2227,-1.5837;4.9362,-.2338,1.2421;3.7402,-1.9012,-.1115;2.8203,.2698,-2.0651;4.7159,-1.0654,-1.339;4.722,1.0034,-.0146;2.5997,-.116,1.8828;-3.9747,-1.4293,-.0434;-4.3497,-.9509,.8635;-4.6584,-1.5997,-.8743;-2.6944,-1.7848,-.1524;-2.3014,-2.2656,-1.0592;-1.788,-1.5505,.8164;-.5594,-2.213,.6993;-.1236,-2.0823,-.3072;.127,-1.7616,1.4269;-.6577,-3.2924,.9132; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 12 14 1 1 1 1 11 1 1 14 12 12 12 1 12 1 1 1 1 1 1 1 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 3 1 1 2 0 0 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "70_OMe_adduct.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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 14 14 15 15 15 16 16 16 17 17 17 19 19 20 27 27 27 30 30 32 33 33 33 2 6 7 3 8 4 14 5 9 6 10 11 12 13 15 16 17 18 26 19 20 23 19 21 25 22 24 34 28 29 30 31 32 33 34 35 36 1.3632 1.4004 1.0889 1.4227 1.0904 1.4192 1.3774 1.3669 1.0907 1.3999 1.0888 1.4223 1.2071 1.2064 1.4488 1.4476 1.5298 1.1036 1.1092 1.529 1.1043 1.1091 1.5295 1.0987 1.1016 1.1019 1.0987 2.6086 1.0917 1.0895 1.3332 1.099 1.3472 1.4007 1.1045 1.0973 1.1048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 12 3 3 15 14 14 14 17 17 18 14 14 14 19 19 20 15 15 15 19 19 21 16 16 16 17 17 22 16 28 28 29 27 27 31 30 32 32 32 34 34 35 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 27 27 27 30 30 30 32 33 33 33 33 33 33 34 6 7 7 3 8 8 4 14 14 5 9 9 6 10 10 5 11 11 12 13 13 15 16 16 17 18 26 18 26 26 19 20 23 20 23 23 19 21 25 21 25 25 17 22 24 22 24 24 34 29 30 30 31 32 32 33 34 35 36 35 36 36 33 122.9919 121.9998 115.0024 121.4375 117.6302 120.921 115.5823 122.115 122.2778 121.5089 120.8924 117.5987 122.8419 122.1149 115.0432 115.6172 122.3356 122.0109 118.2615 118.403 123.318 123.4517 123.4605 113.0747 103.5643 111.4667 111.598 111.9622 111.41 106.9341 103.4566 111.4167 111.7778 111.9868 111.4218 106.8807 103.1607 112.7197 109.7977 113.4399 109.9967 107.6787 103.018 109.8145 112.7389 110.0803 113.4459 107.6954 122.959 119.11 120.9763 119.9047 121.8395 122.7427 115.394 116.5982 111.4846 107.3753 111.5826 107.9863 109.097 109.2154 143.4604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 6 6 7 7 2 2 7 7 1 1 8 8 2 2 14 14 2 2 4 4 3 3 9 9 4 4 10 10 1 1 5 5 3 3 3 16 16 16 3 3 3 15 15 15 14 14 14 18 18 18 26 26 26 14 14 14 20 20 20 23 23 23 14 19 23 15 15 15 21 21 21 25 25 25 16 28 28 29 29 27 31 30 30 30 32 35 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 27 27 27 27 30 30 32 32 32 33 33 33 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 14 14 14 14 5 5 5 5 6 6 6 6 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 19 19 19 19 19 19 19 19 19 34 30 30 30 30 32 32 33 33 33 34 34 34 3 8 3 8 5 11 5 11 4 14 4 14 5 9 5 9 15 16 15 16 6 10 6 10 1 11 1 11 12 13 12 13 17 18 26 17 18 26 19 20 23 19 20 23 19 21 25 19 21 25 19 21 25 17 22 24 17 22 24 17 22 24 34 34 34 16 22 24 16 22 24 16 22 24 33 31 32 31 32 33 33 34 35 36 20 20 20 -0.2265 -179.0158 178.8474 0.0581 -0.8483 177.0029 -179.9818 -2.1305 1.3405 -176.8825 -179.9098 1.8671 -1.4131 178.4975 176.8068 -3.2826 -8.29 173.1164 173.6057 -4.9878 0.3772 -179.5509 -179.5363 0.5357 0.7732 -177.0857 -179.294 2.8471 0.744 179.2738 178.4589 -3.0112 -168.2201 -47.6709 71.8207 10.5045 131.0537 -109.4547 -168.4793 -47.9907 71.5206 12.7962 133.2848 -107.2039 -29.3477 -152.0849 87.8732 -149.5603 87.7025 -32.3394 90.7397 -31.9975 -152.0394 -30.6473 86.6026 -153.31 -150.7476 -33.4977 86.5897 89.5957 -153.1544 -33.067 -12.4452 102.8918 -134.8228 37.1406 -79.9213 159.3287 159.396 42.3341 -78.4159 -79.9399 162.9982 42.2482 -30.0925 -179.8896 -1.7446 -0.9895 177.1555 167.0944 -14.6499 50.1413 168.2324 -72.1218 122.664 4.9406 -113.6524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00054 0.00078 0.00113 0.00182 0.00287 0.00353 0.00682 0.00767 0.01182 0.01396 0.01642 0.01678 0.01740 0.01849 0.01998 0.02049 0.02198 0.02231 0.02491 0.02603 0.02683 0.03259 0.03729 0.04001 0.04075 0.04143 0.04484 0.04621 0.04729 0.05042 0.05091 0.05809 0.06083 0.06188 0.06610 0.07297 0.07499 0.07698 0.08492 0.08661 0.09103 0.09278 0.09519 0.09949 0.10214 0.10683 0.11166 0.11555 0.12077 0.12606 0.12655 0.13635 0.15039 0.16593 0.18143 0.18981 0.19729 0.20941 0.21084 0.21187 0.22290 0.23216 0.24029 0.24170 0.24287 0.25951 0.26224 0.29355 0.29662 0.31056 0.31166 0.32599 0.32851 0.32946 0.32980 0.33360 0.33789 0.33937 0.34665 0.34754 0.35060 0.35121 0.35403 0.35734 0.36083 0.36891 0.36896 0.37200 0.37384 0.37495 0.38008 0.38108 0.38614 0.41357 0.44480 0.46641 0.48900 0.50367 0.56304 0.66105 1.02191 Angle between quadratic step and forces= 81.21 degrees. 1 2 3 4 0.03023891 0.00194307 0.00000171 0.00000000 0.00040515 0.00000223 0.00000218 0.00000218 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.57611 2.64636 2.05779 2.68847 2.06048 2.68183 2.60281 2.58315 2.06108 2.64544 2.05759 2.68769 2.28116 2.27981 2.73789 2.73557 2.89086 2.08558 2.09610 2.88947 2.08677 2.09589 2.89038 2.07627 2.08165 2.08222 2.07626 4.92946 2.06304 2.05881 2.51943 2.07689 2.54589 2.64702 2.08728 2.07368 2.08786 2.14661 2.12930 2.00717 2.11948 2.05303 2.11047 2.01729 2.13131 2.13415 2.12073 2.10997 2.05248 2.14400 2.13131 2.00788 2.01790 2.13516 2.12949 2.06405 2.06652 2.15231 2.15464 2.15479 1.97353 1.80754 1.94546 1.94775 1.95411 1.94447 1.86635 1.80566 1.94459 1.95089 1.95454 1.94468 1.86542 1.80049 1.96733 1.91633 1.97990 1.91981 1.87935 1.79800 1.91662 1.96767 1.92126 1.98001 1.87964 2.14604 2.07886 2.11144 2.09273 2.12650 2.14226 2.01401 2.03502 1.94577 1.87405 1.94748 1.88472 1.90410 1.90617 2.50386 -0.00395 -3.12442 3.12148 0.00101 -0.01481 3.08928 -3.14127 -0.03718 0.02340 -3.08718 -3.14002 0.03259 -0.02466 3.11537 3.08586 -0.05729 -0.14469 3.02145 3.02999 -0.08705 0.00658 -3.13375 -3.13350 0.00935 0.01350 -3.09073 -3.12927 0.04969 0.01298 3.12892 3.11470 -0.05256 -2.93599 -0.83201 1.25351 0.18334 2.28732 -1.91035 -2.94052 -0.83760 1.24827 0.22334 2.32626 -1.87106 -0.51221 -2.65438 1.53368 -2.61032 1.53070 -0.56443 1.58371 -0.55846 -2.65359 -0.53490 1.51150 -2.67576 -2.63104 -0.58465 1.51128 1.56374 -2.67305 -0.57713 -0.21721 1.79580 -2.35310 0.64823 -1.39489 2.78081 2.78198 0.73887 -1.36862 -1.39521 2.84486 0.73737 -0.52521 -3.13967 -0.03045 -0.01727 3.09195 2.91635 -0.25569 0.87513 2.93621 -1.25876 2.14089 0.08623 -1.98361 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00005 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00005 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00001 -0.00010 -0.00003 0.00003 -0.00005 -0.00010 0.00002 -0.00005 -0.00019 0.00007 -0.00005 -0.00002 0.00018 -0.00000 0.00000 -0.00009 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00950 0.00004 0.00004 -0.00006 0.00009 -0.00031 -0.00012 0.00009 0.00033 -0.00010 0.00002 -0.00004 0.00001 -0.00006 -0.00002 0.00007 0.00001 -0.00013 0.00006 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00004 -0.00005 -0.00003 0.00014 -0.00012 -0.00002 0.00016 -0.00000 0.00017 0.00004 -0.00004 0.00022 0.00003 0.00014 -0.00022 -0.00013 0.00008 -0.00009 -0.00005 0.00010 0.00015 -0.00019 -0.00012 -0.00006 0.00005 -0.00001 0.00013 0.00002 0.00014 -0.00007 0.00008 -0.00010 0.00000 -0.00005 -0.01066 -0.00001 0.00007 -0.00007 0.00021 -0.00001 -0.00023 0.00255 0.00046 -0.00026 -0.00023 -0.00169 -0.00032 0.00204 0.00767 -0.00079 -0.00058 -0.00067 -0.00046 -0.00152 0.00046 -0.00163 0.00035 0.00201 0.00401 0.00178 0.00378 -0.00092 -0.00128 -0.00293 -0.00329 0.00617 -0.00491 0.00831 -0.00277 -0.00146 0.00037 -0.00110 0.00072 0.00264 0.00067 0.00093 -0.00103 -0.00160 -0.00053 0.00050 0.00157 -0.00841 -0.00815 -0.00814 0.00163 0.00189 0.00190 0.00837 0.00850 0.00817 -0.00167 -0.00154 -0.00188 -0.00087 -0.00075 -0.00077 -0.00118 -0.00106 -0.00108 -0.00097 -0.00085 -0.00087 0.00099 0.00092 0.00085 0.00099 0.00092 0.00086 0.00106 0.00099 0.00092 -0.02939 -0.02928 -0.02915 -0.00007 -0.00002 0.00011 -0.00023 -0.00018 -0.00004 -0.00012 -0.00006 0.00007 0.09582 0.00011 -0.00107 -0.00037 -0.00155 -0.00279 -0.00389 -0.03299 -0.03494 -0.03274 -0.02813 -0.02704 -0.02833 0.00006 -0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00001 -0.00010 -0.00003 0.00003 -0.00005 -0.00010 0.00002 -0.00005 -0.00019 0.00008 -0.00005 -0.00002 0.00018 -0.00000 0.00000 -0.00009 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00950 0.00004 0.00004 -0.00006 0.00009 -0.00031 -0.00012 0.00009 0.00033 -0.00010 0.00002 -0.00003 0.00001 -0.00006 -0.00002 0.00007 0.00001 -0.00013 0.00006 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00004 -0.00005 -0.00003 0.00014 -0.00012 -0.00002 0.00016 -0.00002 0.00015 0.00003 -0.00004 0.00022 0.00003 0.00014 -0.00022 -0.00013 0.00008 -0.00009 -0.00005 0.00010 0.00015 -0.00019 -0.00013 -0.00006 0.00004 -0.00001 0.00013 0.00002 0.00014 -0.00007 0.00008 -0.00010 0.00000 -0.00005 -0.01066 -0.00001 0.00007 -0.00007 0.00021 -0.00001 -0.00023 0.00255 0.00046 -0.00026 -0.00023 -0.00169 -0.00032 0.00204 0.00767 -0.00079 -0.00058 -0.00067 -0.00046 -0.00152 0.00046 -0.00163 0.00035 0.00201 0.00401 0.00178 0.00378 -0.00092 -0.00128 -0.00293 -0.00329 0.00617 -0.00491 0.00831 -0.00277 -0.00146 0.00037 -0.00110 0.00072 0.00264 0.00067 0.00093 -0.00103 -0.00160 -0.00053 0.00050 0.00157 -0.00841 -0.00815 -0.00814 0.00163 0.00189 0.00190 0.00837 0.00850 0.00817 -0.00167 -0.00154 -0.00188 -0.00087 -0.00075 -0.00077 -0.00118 -0.00106 -0.00108 -0.00097 -0.00085 -0.00087 0.00099 0.00092 0.00085 0.00099 0.00092 0.00086 0.00106 0.00099 0.00092 -0.02939 -0.02928 -0.02915 -0.00007 -0.00002 0.00011 -0.00023 -0.00018 -0.00004 -0.00012 -0.00006 0.00007 0.09582 0.00011 -0.00107 -0.00037 -0.00155 -0.00279 -0.00389 -0.03299 -0.03494 -0.03274 -0.02813 -0.02704 -0.02833 2.57617 2.64635 2.05778 2.68844 2.06053 2.68181 2.60281 2.58306 2.06104 2.64548 2.05754 2.68759 2.28119 2.27975 2.73770 2.73565 2.89080 2.08556 2.09628 2.88947 2.08677 2.09580 2.89040 2.07626 2.08163 2.08224 2.07626 4.93896 2.06309 2.05884 2.51937 2.07699 2.54559 2.64691 2.08737 2.07401 2.08776 2.14664 2.12926 2.00719 2.11942 2.05302 2.11054 2.01730 2.13118 2.13421 2.12074 2.10999 2.05245 2.14401 2.13133 2.00785 2.01785 2.13513 2.12964 2.06394 2.06650 2.15247 2.15462 2.15494 1.97356 1.80750 1.94568 1.94778 1.95425 1.94425 1.86623 1.80574 1.94450 1.95084 1.95464 1.94483 1.86523 1.80037 1.96727 1.91638 1.97989 1.91993 1.87937 1.79814 1.91655 1.96774 1.92117 1.98001 1.87959 2.13538 2.07885 2.11151 2.09266 2.12671 2.14226 2.01378 2.03757 1.94624 1.87379 1.94725 1.88303 1.90378 1.90820 2.51153 -0.00475 -3.12499 3.12080 0.00056 -0.01633 3.08974 3.14028 -0.03684 0.02540 -3.08317 -3.13824 0.03637 -0.02558 3.11409 3.08293 -0.06058 -0.13852 3.01654 3.03830 -0.08982 0.00513 -3.13338 -3.13460 0.01007 0.01614 -3.09005 -3.12834 0.04866 0.01139 3.12839 3.11520 -0.05099 -2.94441 -0.84017 1.24536 0.18497 2.28921 -1.90844 -2.93215 -0.82910 1.25644 0.22167 2.32472 -1.87294 -0.51309 -2.65513 1.53291 -2.61150 1.52964 -0.56551 1.58274 -0.55931 -2.65446 -0.53391 1.51242 -2.67491 -2.63005 -0.58373 1.51213 1.56480 -2.67206 -0.57621 -0.24660 1.76652 -2.38225 0.64815 -1.39491 2.78092 2.78176 0.73869 -1.36866 -1.39533 2.84479 0.73744 -0.42939 -3.13955 -0.03151 -0.01764 3.09039 2.91356 -0.25958 0.84214 2.90127 -1.29151 2.11276 0.05919 -2.01194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000015 0.165274 0.030867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.137695e-06 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 340 A 324 A 324 540 340 60 59 1119.2224315116 36 36 36 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0297680990 0.000000 1.363217 0.000000 2.430111 1.422675 0.000000 2.749128 2.404513 1.419166 0.000000 2.369822 2.750585 2.431111 1.366946 0.000000 1.400395 2.428682 2.868056 2.429785 1.399908 0.000000 1.088934 2.148817 3.429619 3.836980 3.337592 2.106166 0.000000 2.103787 1.090360 2.192510 3.412647 3.839928 3.392083 2.446301 0.000000 3.838758 3.413191 2.189295 1.090674 2.107012 3.393472 4.925816 4.349710 0.000000 3.337856 3.838296 3.430532 2.153271 1.088828 2.106118 4.200647 4.926816 2.451487 0.000000 2.472774 3.731715 4.289317 3.731198 2.468481 1.422264 2.630477 4.575861 4.575169 2.624485 0.000000 2.745543 4.107617 4.976911 4.688072 3.542326 2.259621 2.392101 4.731126 5.623209 3.822383 1.207140 0.000000 3.545870 4.688685 4.976776 4.107981 2.741712 2.260673 3.827262 5.623751 4.731323 2.385867 1.206421 2.124267 0.000000 3.692824 2.450415 1.377350 2.449251 3.695412 4.244486 4.594665 2.725227 2.724948 4.598024 5.664811 6.326922 6.327791 0.000000 4.300550 2.937504 2.489220 3.793587 4.919861 5.188321 4.971860 2.631963 4.166002 5.902029 6.580096 7.043904 7.396946 1.448828 0.000000 4.913945 3.794151 2.488236 2.935253 4.298902 5.183040 5.895016 4.167487 2.632455 4.970626 6.570006 7.385961 7.034085 1.447602 2.416334 0.000000 5.750303 4.397882 3.669720 4.745713 6.020190 6.507596 6.476958 4.157263 4.799443 6.896956 7.923934 8.478615 8.642570 2.340718 1.529775 2.393956 0.000000 4.133146 2.838285 2.758305 4.095854 5.070351 5.148672 4.671353 2.341774 4.606797 6.089548 6.488589 6.841648 7.378874 2.118361 1.103640 3.237598 2.195695 0.000000 6.006119 4.742429 3.667227 4.391559 5.740605 6.491847 6.880330 4.799596 4.155990 6.466500 7.898316 8.614745 8.452388 2.337457 2.396898 1.529043 1.529522 3.337974 0.000000 5.043964 4.095556 2.758519 2.819418 4.095038 5.104974 6.061020 4.620355 2.332206 4.624359 6.414858 7.306510 6.759261 2.117161 3.249983 1.104269 3.340998 4.140557 2.195834 0.000000 6.490956 5.128449 4.575428 5.729625 6.972280 7.361979 7.115928 4.704111 5.826974 7.881439 8.761617 9.232310 9.541045 3.285636 2.201294 3.374548 1.098713 2.755666 2.209881 4.205524 0.000000 6.241777 5.009492 4.037329 4.770191 6.057273 6.751725 7.071042 5.017264 4.585097 6.783013 8.122656 8.801831 8.692163 2.810461 2.800085 2.166630 2.170439 3.865569 1.101863 2.390924 2.458309 0.000000 5.280147 4.261117 2.913329 3.064013 4.389803 5.398107 6.295480 4.728223 2.543316 4.934462 6.748776 7.636108 7.107793 2.125320 3.088609 1.109099 2.908144 3.655838 2.192449 1.777861 3.958255 3.061966 0.000000 6.970360 5.732013 4.576217 5.128983 6.494413 7.362499 7.878284 5.828629 4.705955 7.120693 8.760335 9.538458 9.232249 3.287085 3.376949 2.200879 2.209952 4.200508 1.098710 2.748690 2.720674 1.776857 2.429660 0.000000 6.103880 4.793904 4.048885 5.029030 6.291299 6.814576 6.835929 4.592514 5.021828 7.127895 8.221468 8.796476 8.906690 2.824735 2.166833 2.795985 1.101561 2.385665 2.169148 3.862871 1.776426 3.067649 2.891237 2.456469 0.000000 4.351500 3.046520 2.913775 4.256364 5.260345 5.359722 4.886292 2.531090 4.736580 6.275006 6.689661 7.039655 7.579110 2.124272 1.109208 3.103276 2.193030 1.778059 2.921646 3.690828 2.425569 2.909470 3.972814 3.969814 3.058956 0.000000 4.239102 4.967823 5.138346 4.542498 3.736269 3.527654 4.556008 5.732619 5.069051 3.705990 3.345749 3.834728 3.376043 6.208533 7.201178 6.775460 8.388455 7.581768 7.930116 6.156720 9.082141 7.729570 7.290130 8.794166 9.030571 6.975514 0.000000 4.047778 4.937930 5.402898 5.002527 4.121930 3.527447 4.100721 5.581384 5.697240 4.239588 3.134902 3.273784 3.397418 6.532860 7.376498 7.292095 8.678765 7.641681 8.397483 6.794179 9.321206 8.203625 7.840583 9.329984 9.321230 7.073216 1.091716 0.000000 5.060710 5.833694 5.876835 5.069157 4.167358 4.128922 5.413435 6.675144 5.443548 3.844693 3.745499 4.327054 3.410709 6.954574 8.051926 7.384349 9.174645 8.446596 8.609645 6.689479 9.919733 8.438526 7.800263 9.401020 9.772791 7.904654 1.089474 1.880439 0.000000 3.902734 4.280748 4.215464 3.707191 3.271429 3.380526 4.448215 5.041407 4.156583 3.441049 3.735797 4.384826 3.929971 5.125048 6.139899 5.592012 7.231531 6.649653 6.684680 4.923314 7.910486 6.435715 6.187975 7.539066 7.924373 5.912240 1.333226 2.113667 2.100661 0.000000 4.547467 4.736522 4.332392 3.628924 3.396684 3.914135 5.254573 5.560727 3.783415 3.389576 4.389186 5.213048 4.389091 5.086543 6.233038 5.264595 7.141231 6.857105 6.381059 4.440231 7.861731 6.126263 5.802709 7.124671 7.817012 6.107147 2.128704 3.101756 2.456262 1.099045 0.000000 3.263722 3.389640 3.500816 3.463471 3.338187 3.251891 3.772237 3.965229 4.096370 3.895837 3.929811 4.405594 4.484203 4.304963 5.106377 4.984615 6.279315 5.611944 5.912898 4.481671 6.865080 5.616439 5.731679 6.868857 7.042198 4.737821 2.352762 2.631371 3.331678 1.347230 2.071923 0.000000 3.953216 3.571656 3.309119 3.501841 3.891474 4.134251 4.603028 4.005607 3.912386 4.517702 5.079616 5.635074 5.620789 3.666789 4.399105 4.125534 5.356391 5.129423 4.836689 3.557311 5.866256 4.386405 5.022715 5.770593 6.224747 3.972129 3.581903 3.998301 4.433317 2.338153 2.475829 1.400745 0.000000 4.123519 3.625449 2.937007 2.887061 3.502959 4.112454 4.965361 4.220972 3.041266 4.041342 5.171784 5.921732 5.572506 3.187608 4.182767 3.340395 4.962656 4.989103 4.215459 2.608557 5.605250 3.872950 4.157964 5.051661 5.752130 4.009859 3.914953 4.528841 4.595531 2.592547 2.311241 2.077359 1.104543 0.000000 3.727757 3.085735 3.001158 3.635554 4.188779 4.270741 4.301365 3.254093 4.172765 5.004065 5.342092 5.769055 6.065549 3.172240 3.594296 3.872974 4.639167 4.298096 4.378327 3.577374 5.049466 3.929563 4.855333 5.403053 5.553154 3.005068 4.369843 4.584229 5.312374 3.233369 3.511637 2.020965 1.097346 1.781215 0.000000 4.996869 4.640844 4.375224 4.534211 4.899511 5.146044 5.562490 4.979897 4.820265 5.416677 5.970238 6.478931 6.440239 4.575090 5.196287 4.856658 6.001182 6.006176 5.368861 4.182091 6.383970 4.725115 5.801371 6.237586 6.946668 4.651929 3.922847 4.372221 4.697465 2.748927 2.765258 2.078781 1.104849 1.799786 1.795247 0.000000 C12H20BN2O(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 0 198.95219999999995 AuxInfo=1/0/N:17,19,2,4,15,16,1,5,3,11,14,6;27,33,30,32/E:(1,2)(3,4)(5,6)(7,8);/CRV:3.3,4.3,7.3,8.3,9.3;1.3,3.3/rA:36nC3C3C3C3C3NHHHHBHHNCCCHCHHHHHHHC3HHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s3;s14;s14;s15;s15;s16s17;s16;s17;s19;s16;s19;s17;s15;;s27;s27;s27;s30;s30;s32;s33;s33;s33;/rC:-1.2621,-1.6621,-.9796;.0488,-1.2894,-1.0093;.689,-.7359,.1343;-.1175,-.6307,1.2972;-1.43,-1.0125,1.2933;-2.0652,-1.5355,.1607;-1.7662,-2.0695,-1.8546;.588,-1.4114,-1.9491;.2926,-.2413,2.2298;-2.0597,-.9294,2.1777;-3.4474,-1.8706,.1587;-3.9323,-2.2905,-.864;-4.0694,-1.7466,1.1849;1.9941,-.2967,.102;2.8812,-.5108,-1.0232;2.6289,.4006,1.2004;4.2566,-.1278,-.4737;2.8515,-1.5591,-1.3671;3.9273,.9248,.5861;1.9919,1.2184,1.5809;4.9389,.2363,-1.2541;3.7466,1.9004,.107;2.8298,-.2759,2.056;4.7245,1.0605,1.3299;4.7267,-1.0045,-.0006;2.6011,.1217,-1.8902;-3.9686,1.4327,.0537;-4.3457,.9571,-.8537;-4.6505,1.601,.8866;-2.6879,1.7872,.1611;-2.2927,2.2651,1.0685;-1.7836,1.5553,-.8103;-.5544,2.2168,-.6938;-.1166,2.0829,.3114;.1301,1.7672,-1.4242;-.6526,3.2969,-.9043; 0.9414093 0.3225324 0.2828817 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= 339 339 339 339 339 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -678.136992707084 -678.136992707 1 0.7924 6.705784637543e+02 -3.809955888023e+03 1.342047768149e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572624090 LenY= 1572508049 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. 0.7924 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10890 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= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 2.59D+02 8.74D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.68D+01 9.95D-01. 108 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D+00 1.71D-01. 108 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.80D-02 2.05D-02. 108 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.20D-04 1.93D-03. 108 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.27D-06 1.11D-04. 108 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 2.22D-08 1.23D-05. 51 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D-10 9.43D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.51D-12 1.02D-07. 3 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.38D-14 8.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-15 Solved reduced A of dimension 821 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.99 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) 0 2-A -678.1369927 0.79245 0. 0.751215 4.686E-9 9.66E-6 0.3077594 0.3257331 -677.8112596 -677.8103154 -677.8795894 -2.446004,-1.3577327,3.8037367,1.5442438,1.8571535,3.0044876 C01 [X(C12H20B1N2O1)] 2.0347248 -0.8102595 -0.1958224 -0.1027186 0.1212751 0.2966964 -0.0487894 -0.0303829 -0.0769913 -0.3132641 0.1466443 0.1029298 0.0129926 -0.179392 -0.3757372 0.0184479 -0.0614835 0.2366529 0.0468491 0.1386549 0.2581856 1.5258044 -0.4548198 -0.0323654 -0.6046325 0.1022826 -0.2147107 -0.0499524 -0.2701038 -0.6528036 0.1773508 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-0.0752309 0.0277619 0.0767314 0.0475918 0.0035624 -0.0439616 -0.0171425 0.061738 -0.0238067 -0.0514758 0.1122345 -0.1353541 0.1026123 -0.1661422 -0.45723 -0.011315 -0.0167302 -0.0987185 -0.3486581 0.1315894 0.1152163 0.1541114 -0.0561089 0.0838698 0.0243625 -0.0172758 0.0778205 0.1335589 -0.074942 -0.0288478 -0.0775268 0.0054174 0.0431345 0.0129617 -0.0234965 0.0381243 0.1190858 -0.0327382 -0.0804482 -0.0464955 0.0021707 0.9927297 -0.0552325 0.1904521 0.1438896 0.0288076 0.1311952 0.6178118 0.0315577 0.4554969 0.0081035 0.0668691 0.0717527 0.0249581 0.1034962 -0.0639856 -0.0024053 -0.0705795 -0.0309996 -1.308699 0.213533 -0.2141478 -0.0585396 -0.4027672 -0.0197714 -0.5954203 0.0471128 -0.5718479 0.7746757 -0.222029 0.0618028 -0.2423369 0.4671931 -0.1108209 -0.0890414 -0.0597542 0.2213873 -0.0406708 0.0243894 0.0045191 0.0179003 0.0590585 0.0539246 0.110998 0.0340414 -0.1019663 -0.0364972 0.0094148 -0.0579741 -0.0428915 0.0496198 -0.0720329 -0.0699233 -0.0602382 0.0123992 -0.0187472 -0.0539912 0.0047541 0.0738793 -0.2079336 0.0800282 0.0240368 0.0476001 0.0627212 268.1571546|-37.0647118|126.7013702|6.6938449|11.263119|139.1201657 0.000001606 -0.000002233 -0.000008155 -0.000009976 0.000002348 0.000009702 0.000005960 -0.000003098 -0.000013463 0.000010658 -0.000001118 0.000001422 -0.000018140 0.000000658 0.000006025 0.000020774 0.000018700 0.000007297 0.000000024 -0.000003340 0.000001425 0.000001443 0.000000115 0.000001052 -0.000002254 0.000000163 0.000000670 -0.000000103 -0.000000664 0.000000950 -0.000007788 -0.000004631 -0.000006251 -0.000001037 -0.000000191 0.000002718 0.000002006 0.000009334 0.000001769 -0.000005236 -0.000000535 0.000002890 -0.000000564 -0.000000494 -0.000002700 0.000016114 -0.000012702 0.000019349 0.000001220 0.000000694 0.000001031 0.000000733 -0.000000573 0.000000079 -0.000003451 0.000001376 -0.000003684 -0.000024856 0.000027331 -0.000016411 0.000000521 0.000001082 -0.000000820 -0.000000590 0.000000286 -0.000000863 0.000000247 -0.000001537 -0.000003675 -0.000000510 0.000000168 -0.000000764 -0.000000203 0.000001261 -0.000001141 0.000000744 -0.000000005 -0.000000402 -0.000003218 -0.000005642 -0.000001873 -0.000000704 -0.000000570 0.000004432 -0.000000034 0.000000735 0.000003410 0.000007161 -0.000020079 -0.000002960 -0.000000622 0.000000064 0.000002208 0.000003590 0.000017764 -0.000002929 -0.000012898 0.000034014 -0.000004895 0.000021762 -0.000051610 0.000004537 -0.000006463 -0.000005243 0.000001948 0.000004082 -0.000001828 -0.000001928 198.95219999999995 AuxInfo=1/0/N:17,19,2,4,15,16,1,5,3,11,14,6;27,33,30,32/E:(1,2)(3,4)(5,6)(7,8);/CRV:3.3,4.3,7.3,8.3,9.3;1.3,3.3/rA:36nC3C3C3C3C3NHHHHBHHNCCCHCHHHHHHHC3HHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s3;s14;s14;s15;s15;s16s17;s16;s17;s19;s16;s19;s17;s15;;s27;s27;s27;s30;s30;s32;s33;s33;s33;/rC:-1.2645,1.6671,.975;.0464,1.2938,1.0031;.6839,.7366,-.1402;-.1252,.6283,-1.3011;-1.4375,1.0109,-1.2955;-2.07,1.5375,-.1631;-1.7665,2.0773,1.8499;.5876,1.4183,1.9414;.2828,.2359,-2.2334;-2.0691,.9254,-2.1783;-3.4521,1.8733,-.1592;-3.9345,2.2965,.8632;-4.0763,1.7466,-1.1838;1.9887,.2967,-.1094;2.8784,.5138,1.0133;2.6209,-.4041,-1.207;4.2524,.1284,.4621;2.8499,1.5631,1.3542;3.9203,-.9271,-.5939;1.9826,-1.2227,-1.5837;4.9362,-.2338,1.2421;3.7402,-1.9012,-.1115;2.8203,.2698,-2.0651;4.7159,-1.0654,-1.339;4.722,1.0034,-.0146;2.5997,-.116,1.8828;-3.9747,-1.4293,-.0434;-4.3497,-.9509,.8635;-4.6584,-1.5997,-.8743;-2.6944,-1.7848,-.1524;-2.3014,-2.2656,-1.0592;-1.788,-1.5505,.8164;-.5594,-2.213,.6993;-.1236,-2.0823,-.3072;.127,-1.7616,1.4269;-.6577,-3.2924,.9132; Gaussian 16 25-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 C1[X(C12H20BN2O)] 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 0 198.95219999999995 AuxInfo=1/0/N:17,19,2,4,15,16,1,5,3,11,14,6;27,33,30,32/E:(1,2)(3,4)(5,6)(7,8);/CRV:3.3,4.3,7.3,8.3,9.3;1.3,3.3/rA:36nC3C3C3C3C3NHHHHBHHNCCCHCHHHHHHHC3HHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s3;s14;s14;s15;s15;s16s17;s16;s17;s19;s16;s19;s17;s15;;s27;s27;s27;s30;s30;s32;s33;s33;s33;/rC:-1.2645,1.6671,.975;.0464,1.2938,1.0031;.6839,.7366,-.1402;-.1252,.6283,-1.3011;-1.4375,1.0109,-1.2955;-2.07,1.5375,-.1631;-1.7665,2.0773,1.8499;.5876,1.4183,1.9414;.2828,.2359,-2.2334;-2.0691,.9254,-2.1783;-3.4521,1.8733,-.1592;-3.9345,2.2965,.8632;-4.0763,1.7466,-1.1838;1.9887,.2967,-.1094;2.8784,.5138,1.0133;2.6209,-.4041,-1.207;4.2524,.1284,.4621;2.8499,1.5631,1.3542;3.9203,-.9271,-.5939;1.9826,-1.2227,-1.5837;4.9362,-.2338,1.2421;3.7402,-1.9012,-.1115;2.8203,.2698,-2.0651;4.7159,-1.0654,-1.339;4.722,1.0034,-.0146;2.5997,-.116,1.8828;-3.9747,-1.4293,-.0434;-4.3497,-.9509,.8635;-4.6584,-1.5997,-.8743;-2.6944,-1.7848,-.1524;-2.3014,-2.2656,-1.0592;-1.788,-1.5505,.8164;-.5594,-2.213,.6993;-.1236,-2.0823,-.3072;.127,-1.7616,1.4269;-.6577,-3.2924,.9132; chk=70_OMe_adduct.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 12 12 12 12 12 14 1 1 1 1 11 1 1 14 12 12 12 1 12 1 1 1 1 1 1 1 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 3 1 1 2 0 0 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "70_OMe_adduct.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 876 A 776 A 776 1156 876 60 59 1119.2224315116 36 36 36 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0297680990 0.000000 1.363217 0.000000 2.430111 1.422675 0.000000 2.749128 2.404513 1.419166 0.000000 2.369822 2.750585 2.431111 1.366946 0.000000 1.400395 2.428682 2.868056 2.429785 1.399908 0.000000 1.088934 2.148817 3.429619 3.836980 3.337592 2.106166 0.000000 2.103787 1.090360 2.192510 3.412647 3.839928 3.392083 2.446301 0.000000 3.838758 3.413191 2.189295 1.090674 2.107012 3.393472 4.925816 4.349710 0.000000 3.337856 3.838296 3.430532 2.153271 1.088828 2.106118 4.200647 4.926816 2.451487 0.000000 2.472774 3.731715 4.289317 3.731198 2.468481 1.422264 2.630477 4.575861 4.575169 2.624485 0.000000 2.745543 4.107617 4.976911 4.688072 3.542326 2.259621 2.392101 4.731126 5.623209 3.822383 1.207140 0.000000 3.545870 4.688685 4.976776 4.107981 2.741712 2.260673 3.827262 5.623751 4.731323 2.385867 1.206421 2.124267 0.000000 3.692824 2.450415 1.377350 2.449251 3.695412 4.244486 4.594665 2.725227 2.724948 4.598024 5.664811 6.326922 6.327791 0.000000 4.300550 2.937504 2.489220 3.793587 4.919861 5.188321 4.971860 2.631963 4.166002 5.902029 6.580096 7.043904 7.396946 1.448828 0.000000 4.913945 3.794151 2.488236 2.935253 4.298902 5.183040 5.895016 4.167487 2.632455 4.970626 6.570006 7.385961 7.034085 1.447602 2.416334 0.000000 5.750303 4.397882 3.669720 4.745713 6.020190 6.507596 6.476958 4.157263 4.799443 6.896956 7.923934 8.478615 8.642570 2.340718 1.529775 2.393956 0.000000 4.133146 2.838285 2.758305 4.095854 5.070351 5.148672 4.671353 2.341774 4.606797 6.089548 6.488589 6.841648 7.378874 2.118361 1.103640 3.237598 2.195695 0.000000 6.006119 4.742429 3.667227 4.391559 5.740605 6.491847 6.880330 4.799596 4.155990 6.466500 7.898316 8.614745 8.452388 2.337457 2.396898 1.529043 1.529522 3.337974 0.000000 5.043964 4.095556 2.758519 2.819418 4.095038 5.104974 6.061020 4.620355 2.332206 4.624359 6.414858 7.306510 6.759261 2.117161 3.249983 1.104269 3.340998 4.140557 2.195834 0.000000 6.490956 5.128449 4.575428 5.729625 6.972280 7.361979 7.115928 4.704111 5.826974 7.881439 8.761617 9.232310 9.541045 3.285636 2.201294 3.374548 1.098713 2.755666 2.209881 4.205524 0.000000 6.241777 5.009492 4.037329 4.770191 6.057273 6.751725 7.071042 5.017264 4.585097 6.783013 8.122656 8.801831 8.692163 2.810461 2.800085 2.166630 2.170439 3.865569 1.101863 2.390924 2.458309 0.000000 5.280147 4.261117 2.913329 3.064013 4.389803 5.398107 6.295480 4.728223 2.543316 4.934462 6.748776 7.636108 7.107793 2.125320 3.088609 1.109099 2.908144 3.655838 2.192449 1.777861 3.958255 3.061966 0.000000 6.970360 5.732013 4.576217 5.128983 6.494413 7.362499 7.878284 5.828629 4.705955 7.120693 8.760335 9.538458 9.232249 3.287085 3.376949 2.200879 2.209952 4.200508 1.098710 2.748690 2.720674 1.776857 2.429660 0.000000 6.103880 4.793904 4.048885 5.029030 6.291299 6.814576 6.835929 4.592514 5.021828 7.127895 8.221468 8.796476 8.906690 2.824735 2.166833 2.795985 1.101561 2.385665 2.169148 3.862871 1.776426 3.067649 2.891237 2.456469 0.000000 4.351500 3.046520 2.913775 4.256364 5.260345 5.359722 4.886292 2.531090 4.736580 6.275006 6.689661 7.039655 7.579110 2.124272 1.109208 3.103276 2.193030 1.778059 2.921646 3.690828 2.425569 2.909470 3.972814 3.969814 3.058956 0.000000 4.239102 4.967823 5.138346 4.542498 3.736269 3.527654 4.556008 5.732619 5.069051 3.705990 3.345749 3.834728 3.376043 6.208533 7.201178 6.775460 8.388455 7.581768 7.930116 6.156720 9.082141 7.729570 7.290130 8.794166 9.030571 6.975514 0.000000 4.047778 4.937930 5.402898 5.002527 4.121930 3.527447 4.100721 5.581384 5.697240 4.239588 3.134902 3.273784 3.397418 6.532860 7.376498 7.292095 8.678765 7.641681 8.397483 6.794179 9.321206 8.203625 7.840583 9.329984 9.321230 7.073216 1.091716 0.000000 5.060710 5.833694 5.876835 5.069157 4.167358 4.128922 5.413435 6.675144 5.443548 3.844693 3.745499 4.327054 3.410709 6.954574 8.051926 7.384349 9.174645 8.446596 8.609645 6.689479 9.919733 8.438526 7.800263 9.401020 9.772791 7.904654 1.089474 1.880439 0.000000 3.902734 4.280748 4.215464 3.707191 3.271429 3.380526 4.448215 5.041407 4.156583 3.441049 3.735797 4.384826 3.929971 5.125048 6.139899 5.592012 7.231531 6.649653 6.684680 4.923314 7.910486 6.435715 6.187975 7.539066 7.924373 5.912240 1.333226 2.113667 2.100661 0.000000 4.547467 4.736522 4.332392 3.628924 3.396684 3.914135 5.254573 5.560727 3.783415 3.389576 4.389186 5.213048 4.389091 5.086543 6.233038 5.264595 7.141231 6.857105 6.381059 4.440231 7.861731 6.126263 5.802709 7.124671 7.817012 6.107147 2.128704 3.101756 2.456262 1.099045 0.000000 3.263722 3.389640 3.500816 3.463471 3.338187 3.251891 3.772237 3.965229 4.096370 3.895837 3.929811 4.405594 4.484203 4.304963 5.106377 4.984615 6.279315 5.611944 5.912898 4.481671 6.865080 5.616439 5.731679 6.868857 7.042198 4.737821 2.352762 2.631371 3.331678 1.347230 2.071923 0.000000 3.953216 3.571656 3.309119 3.501841 3.891474 4.134251 4.603028 4.005607 3.912386 4.517702 5.079616 5.635074 5.620789 3.666789 4.399105 4.125534 5.356391 5.129423 4.836689 3.557311 5.866256 4.386405 5.022715 5.770593 6.224747 3.972129 3.581903 3.998301 4.433317 2.338153 2.475829 1.400745 0.000000 4.123519 3.625449 2.937007 2.887061 3.502959 4.112454 4.965361 4.220972 3.041266 4.041342 5.171784 5.921732 5.572506 3.187608 4.182767 3.340395 4.962656 4.989103 4.215459 2.608557 5.605250 3.872950 4.157964 5.051661 5.752130 4.009859 3.914953 4.528841 4.595531 2.592547 2.311241 2.077359 1.104543 0.000000 3.727757 3.085735 3.001158 3.635554 4.188779 4.270741 4.301365 3.254093 4.172765 5.004065 5.342092 5.769055 6.065549 3.172240 3.594296 3.872974 4.639167 4.298096 4.378327 3.577374 5.049466 3.929563 4.855333 5.403053 5.553154 3.005068 4.369843 4.584229 5.312374 3.233369 3.511637 2.020965 1.097346 1.781215 0.000000 4.996869 4.640844 4.375224 4.534211 4.899511 5.146044 5.562490 4.979897 4.820265 5.416677 5.970238 6.478931 6.440239 4.575090 5.196287 4.856658 6.001182 6.006176 5.368861 4.182091 6.383970 4.725115 5.801371 6.237586 6.946668 4.651929 3.922847 4.372221 4.697465 2.748927 2.765258 2.078781 1.104849 1.799786 1.795247 0.000000 C12H20BN2O(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 0 198.95219999999995 AuxInfo=1/0/N:17,19,2,4,15,16,1,5,3,11,14,6;27,33,30,32/E:(1,2)(3,4)(5,6)(7,8);/CRV:3.3,4.3,7.3,8.3,9.3;1.3,3.3/rA:36nC3C3C3C3C3NHHHHBHHNCCCHCHHHHHHHC3HHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s3;s14;s14;s15;s15;s16s17;s16;s17;s19;s16;s19;s17;s15;;s27;s27;s27;s30;s30;s32;s33;s33;s33;/rC:-1.2621,-1.6621,-.9796;.0488,-1.2894,-1.0093;.689,-.7359,.1343;-.1175,-.6307,1.2972;-1.43,-1.0125,1.2933;-2.0652,-1.5355,.1607;-1.7662,-2.0695,-1.8546;.588,-1.4114,-1.9491;.2926,-.2413,2.2298;-2.0597,-.9294,2.1777;-3.4474,-1.8706,.1587;-3.9323,-2.2905,-.864;-4.0694,-1.7466,1.1849;1.9941,-.2967,.102;2.8812,-.5108,-1.0232;2.6289,.4006,1.2004;4.2566,-.1278,-.4737;2.8515,-1.5591,-1.3671;3.9273,.9248,.5861;1.9919,1.2184,1.5809;4.9389,.2363,-1.2541;3.7466,1.9004,.107;2.8298,-.2759,2.056;4.7245,1.0605,1.3299;4.7267,-1.0045,-.0006;2.6011,.1217,-1.8902;-3.9686,1.4327,.0537;-4.3457,.9571,-.8537;-4.6505,1.601,.8866;-2.6879,1.7872,.1611;-2.2927,2.2651,1.0685;-1.7836,1.5553,-.8103;-.5544,2.2168,-.6938;-.1166,2.0829,.3114;.1301,1.7672,-1.4242;-.6526,3.2969,-.9043; 0.9414093 0.3225324 0.2828817 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= 869 869 869 869 869 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -678.522224487015 -678.693208148665 -0.170983661650 -678.870324722765 -0.177116574100 -678.870597484059 -0.000272761295 -678.870663514738 -0.000066030679 -678.870672957431 -0.000009442692 -678.870673536535 -0.000000579104 -678.870673666514 -0.000000129979 -678.870673709536 -0.000000043022 -678.870673736502 -0.000000026966 -678.870673746788 -0.000000010286 -678.870673748467 -0.000000001678 -678.870673748687 -0.000000000221 -678.870673748759 -0.000000000071 -678.870673748746 0.000000000013 -678.870673749 15 0.7913 6.750282303779e+02 -3.815830144546e+03 1.342738577007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571310298 LenY= 1570542046 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. 0.7913 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C N H H H H B H H N C C C H C H H H H H H H C H H C H O C H H H 13 13 13 13 13 14 1 1 1 1 11 1 1 14 13 13 13 1 13 1 1 1 1 1 1 1 13 1 1 13 1 17 13 1 1 1 0.02144 -0.02666 0.02363 -0.02717 0.02224 -0.02928 -0.00497 0.00199 0.00201 -0.00522 0.01326 -0.00441 -0.00444 0.01071 -0.00459 -0.00474 -0.00017 0.00208 -0.00004 0.00192 0.00014 0.00002 0.00341 0.00016 -0.00001 0.00334 0.00191 0.00030 0.00006 0.00091 -0.00010 0.00176 0.00116 0.00016 0.00007 0.00043 24.10516 -29.96555 26.56895 -30.54554 25.00344 -9.46159 -22.19738 8.87823 8.96863 -23.33014 19.01539 -19.71855 -19.84574 3.45918 -5.16132 -5.32607 -0.18614 9.28557 -0.04192 8.59313 0.64287 0.07478 15.25061 0.69552 -0.03420 14.93659 2.14857 1.33074 0.28202 1.02084 -0.46543 -1.06760 1.30882 0.73584 0.32248 1.90774 8.60132 -10.69245 9.48046 -10.89941 8.92185 -3.37613 -7.92058 3.16797 3.20023 -8.32477 6.78516 -7.03607 -7.08145 1.23432 -1.84169 -1.90047 -0.06642 3.31332 -0.01496 3.06624 0.22939 0.02668 5.44180 0.24818 -0.01220 5.32975 0.76666 0.47484 0.10063 0.36426 -0.16608 -0.38094 0.46702 0.26257 0.11507 0.68073 8.04062 -9.99543 8.86245 -10.18890 8.34025 -3.15605 -7.40425 2.96146 2.99161 -7.78210 6.34285 -6.57740 -6.61983 1.15386 -1.72163 -1.77658 -0.06209 3.09733 -0.01398 2.86636 0.21444 0.02494 5.08706 0.23200 -0.01141 4.98231 0.71669 0.44389 0.09407 0.34052 -0.15525 -0.35611 0.43658 0.24545 0.10757 0.63635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 -0.155772 0.067547 -0.160989 0.070635 -0.155534 -0.009823 -0.011952 0.006189 0.007532 -0.007093 -0.064963 -0.004710 -0.001368 -0.120863 0.002851 0.001301 0.003667 0.001230 0.002857 -0.001376 0.001572 0.000825 0.000656 0.001249 0.002961 -0.000120 0.002137 -0.000139 0.000419 -0.006378 -0.001930 -0.008132 -0.000045 -0.000766 -0.001095 -0.000597 0.294590 -0.123678 0.335400 -0.128912 0.300722 0.021503 0.001409 -0.004005 -0.006023 -0.004261 0.132571 0.001098 -0.002502 0.215279 -0.005628 -0.003488 -0.001901 -0.002060 -0.000980 0.000691 -0.000939 0.000653 -0.002767 -0.000537 -0.001509 -0.002429 -0.002175 0.002214 0.001137 0.013044 0.003288 0.015368 0.003117 0.003923 0.001845 0.001660 -0.138818 0.056131 -0.174411 0.058277 -0.145187 -0.011679 0.010543 -0.002184 -0.001509 0.011354 -0.067608 0.003612 0.003870 -0.094417 0.002777 0.002187 -0.001766 0.000830 -0.001878 0.000685 -0.000633 -0.001479 0.002111 -0.000713 -0.001453 0.002550 0.000038 -0.002075 -0.001556 -0.006666 -0.001357 -0.007236 -0.003072 -0.003157 -0.000750 -0.001063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 -0.129006 0.066279 -0.186960 0.061257 -0.145331 -0.013711 0.002556 0.005129 0.002383 -0.007785 -0.047817 0.002719 -0.003167 -0.126576 0.001160 0.003738 0.001053 -0.001687 0.002292 0.002248 0.000513 0.002355 0.000883 0.001073 -0.000589 0.001178 -0.000617 -0.002596 -0.001854 -0.004728 -0.001062 -0.006063 -0.000436 -0.000286 0.000172 0.000074 0.043347 -0.012714 0.059092 -0.024499 0.039400 0.003441 0.017604 0.004594 -0.005776 -0.019985 0.013931 0.012048 -0.012675 0.055167 -0.005798 0.003840 -0.000809 -0.003610 0.000385 0.001762 -0.000911 0.000024 0.003554 0.000758 -0.000198 -0.003611 0.000686 0.001202 -0.000222 0.001260 0.000453 0.002923 0.000329 -0.000286 0.000210 -0.000040 -0.145331 0.064704 -0.177643 0.058127 -0.151833 -0.008474 0.008649 0.002928 -0.000298 -0.002056 -0.060065 0.004446 -0.002218 -0.165521 0.001059 0.004275 -0.000015 0.002051 0.000422 0.003717 -0.000191 0.000007 0.001397 0.000339 0.000048 -0.000927 0.003043 -0.001414 0.000790 -0.004335 0.000809 -0.009270 -0.001621 0.000930 -0.003248 -0.000738 0.8961 0.109 -0.4302 0.3675 0.3612 0.857 -0.2488 0.9261 -0.2836 -0.1923 -0.1815 0.3738 -25.802 -24.353 50.155 -9.207 -8.69 17.897 -8.607 -8.123 16.73 1 C 13 -0.2782 0.917 -0.2857 -0.4629 0.1326 0.8765 0.8416 0.3761 0.3876 -0.1639 0.0726 0.0913 -22.0 9.747 12.253 -7.85 3.478 4.372 -7.338 3.251 4.087 2 C 13 -0.0482 0.2848 0.9574 0.9515 0.3047 -0.0428 -0.3039 0.9089 -0.2856 -0.2302 -0.2235 0.4537 -30.894 -29.993 60.887 -11.024 -10.702 21.726 -10.305 -10.005 20.31 3 C 13 -0.2697 0.9239 -0.2715 0.3482 0.3564 0.867 0.8978 0.1393 -0.4178 -0.1639 0.0723 0.0915 -21.99 9.706 12.284 -7.847 3.464 4.383 -7.335 3.238 4.097 4 C 13 0.8238 0.3694 0.43 -0.5004 0.1174 0.8578 -0.2664 0.9218 -0.2816 -0.2001 -0.189 0.3891 -26.856 -25.357 52.213 -9.583 -9.048 18.631 -8.958 -8.458 17.416 5 C 13 0.9343 0.3097 -0.1768 0.0929 0.2671 0.9592 -0.3443 0.9126 -0.2207 -0.015 -0.0137 0.0287 -0.579 -0.529 1.108 -0.207 -0.189 0.395 -0.193 -0.176 0.37 6 N 14 0.8644 0.0894 -0.4949 -0.2561 0.9251 -0.2803 0.4328 0.369 0.8225 -0.0218 -0.0019 0.0237 -11.614 -1.024 12.638 -4.144 -0.365 4.509 -3.874 -0.341 4.215 7 H 1 -0.233 0.9021 -0.3633 -0.4864 0.2153 0.8468 0.8421 0.374 0.3887 -0.0065 -0.0041 0.0106 -3.473 -2.176 5.649 -1.239 -0.777 2.016 -1.158 -0.726 1.884 8 H 1 -0.2537 0.9387 -0.2333 0.3699 0.317 0.8733 0.8938 0.1353 -0.4277 -0.0066 -0.0041 0.0107 -3.518 -2.168 5.686 -1.255 -0.774 2.029 -1.173 -0.723 1.897 9 H 1 0.7896 0.3802 0.4816 -0.2724 0.9205 -0.28 -0.5498 0.0899 0.8304 -0.023 -0.0013 0.0244 -12.289 -0.71 12.999 -4.385 -0.254 4.639 -4.099 -0.237 4.336 10 H 1 -0.0754 0.2507 0.9651 0.9735 0.2281 0.0168 -0.2159 0.9408 -0.2612 -0.0843 -0.0759 0.1602 -14.433 -13.0 27.433 -5.15 -4.639 9.789 -4.814 -4.336 9.151 11 B 11 0.8108 0.0274 -0.5846 -0.2358 0.9296 -0.2834 0.5357 0.3677 0.7602 -0.0133 -9.0E-4 0.0143 -7.099 -0.505 7.605 -2.533 -0.18 2.714 -2.368 -0.169 2.537 12 H 1 0.7308 0.3421 0.5907 -0.2544 0.9395 -0.2294 -0.6334 0.0174 0.7736 -0.0131 -0.0011 0.0142 -6.987 -0.588 7.576 -2.493 -0.21 2.703 -2.331 -0.196 2.527 13 H 1 -0.0691 0.3777 0.9234 0.9536 0.297 -0.0501 -0.2932 0.877 -0.3807 -0.1662 -0.1632 0.3294 -6.412 -6.294 12.705 -2.288 -2.246 4.534 -2.139 -2.099 4.238 14 N 14 -0.3005 0.9067 -0.2959 0.637 0.4217 0.6453 0.7099 0.0055 -0.7043 -0.0064 -0.0023 0.0086 -0.853 -0.303 1.156 -0.304 -0.108 0.412 -0.285 -0.101 0.386 15 C 13 -0.2791 0.9014 -0.3311 0.7512 -0.0098 -0.66 0.5981 0.4329 0.6744 -0.0062 -0.0021 0.0083 -0.834 -0.285 1.119 -0.298 -0.102 0.399 -0.278 -0.095 0.373 16 C 13 -0.2177 0.8818 -0.4183 0.0483 0.4378 0.8978 0.9748 0.1752 -0.1379 -0.0022 -0.0018 0.004 -0.289 -0.244 0.533 -0.103 -0.087 0.19 -0.096 -0.081 0.178 17 C 13 -0.1317 0.8272 -0.5462 0.7239 0.4567 0.5171 0.6772 -0.3273 -0.659 -0.0031 -0.0024 0.0056 -1.678 -1.288 2.966 -0.599 -0.459 1.058 -0.56 -0.429 0.989 18 H 1 -0.2915 0.7456 -0.5993 -0.3214 0.5138 0.7955 0.901 0.4244 0.0899 -0.0022 -0.0018 0.004 -0.297 -0.236 0.534 -0.106 -0.084 0.19 -0.099 -0.079 0.178 19 C 13 -0.4108 0.7438 -0.5273 0.8293 0.0647 -0.555 0.3787 0.6653 0.6434 -0.0032 -0.0024 0.0056 -1.699 -1.27 2.969 -0.606 -0.453 1.059 -0.567 -0.424 0.99 20 H 1 -0.1451 0.9801 0.1356 0.3513 -0.0771 0.9331 0.9249 0.183 -0.3331 -0.001 -0.001 0.002 -0.556 -0.512 1.068 -0.198 -0.183 0.381 -0.185 -0.171 0.356 21 H 1 -0.692 0.7172 0.0829 0.0541 -0.0631 0.9965 0.7199 0.6941 0.0048 -0.0016 -0.0015 0.0031 -0.863 -0.788 1.652 -0.308 -0.281 0.589 -0.288 -0.263 0.551 22 H 1 0.0428 0.9579 -0.2837 0.7869 -0.2073 -0.5813 0.6156 0.1984 0.7626 -0.0031 -0.0022 0.0053 -1.676 -1.174 2.851 -0.598 -0.419 1.017 -0.559 -0.392 0.951 23 H 1 -0.4638 0.8691 0.172 -0.1842 -0.2846 0.9408 0.8666 0.4047 0.2921 -0.001 -0.001 0.002 -0.556 -0.514 1.07 -0.198 -0.184 0.382 -0.185 -0.172 0.357 24 H 1 0.1193 0.9784 -0.1689 0.0657 0.1619 0.9846 0.9907 -0.1286 -0.045 -0.0016 -0.0015 0.003 -0.848 -0.778 1.626 -0.303 -0.278 0.58 -0.283 -0.259 0.542 25 H 1 -0.6325 0.7196 -0.2864 0.5243 0.67 0.5256 -0.5701 -0.1823 0.8011 -0.0031 -0.0022 0.0053 -1.652 -1.192 2.844 -0.589 -0.425 1.015 -0.551 -0.398 0.949 26 H 1 0.1358 0.809 -0.5719 0.6203 -0.5195 -0.5876 0.7725 0.275 0.5724 -0.0044 0.002 0.0024 -0.594 0.269 0.325 -0.212 0.096 0.116 -0.198 0.09 0.109 27 C 13 -0.3656 0.0744 0.9278 0.765 0.5918 0.254 -0.5302 0.8026 -0.2733 -0.0027 -0.0017 0.0044 -1.42 -0.933 2.353 -0.507 -0.333 0.84 -0.474 -0.311 0.785 28 H 1 -0.222 -0.3776 0.899 0.756 0.5156 0.4033 -0.6158 0.7691 0.171 -0.0018 -0.001 0.0028 -0.978 -0.514 1.492 -0.349 -0.183 0.532 -0.326 -0.172 0.498 29 H 1 -0.6292 0.0189 0.777 0.7448 0.3004 0.5959 -0.2222 0.9536 -0.2031 -0.0078 -0.0073 0.0151 -1.046 -0.976 2.022 -0.373 -0.348 0.722 -0.349 -0.326 0.674 30 C 13 0.8379 0.224 -0.4978 0.5169 -0.0326 0.8554 -0.1754 0.974 0.1431 -0.0025 -0.0011 0.0036 -1.325 -0.595 1.92 -0.473 -0.212 0.685 -0.442 -0.198 0.64 31 H 1 -0.4778 0.1919 0.8572 0.8479 0.3558 0.393 -0.2295 0.9147 -0.3327 -0.0109 -0.0093 0.0203 0.792 0.674 -1.466 0.282 0.241 -0.523 0.264 0.225 -0.489 32 O 17 -0.0631 0.2341 0.9702 0.9885 0.1483 0.0285 -0.1372 0.9608 -0.2408 -0.0035 -1.0E-4 0.0036 -0.468 -0.014 0.481 -0.167 -0.005 0.172 -0.156 -0.005 0.161 33 C 13 0.0973 -0.1232 0.9876 0.993 0.0781 -0.0881 -0.0663 0.9893 0.13 -0.0033 -8.0E-4 0.0041 -1.761 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 CECILIA 2024-06-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-678.8706737 S2=0.791309 S2-1=0. 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