Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 30-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 45 74 75 405 (5D, 7F) def2SVP 129 129 C1[X(C15H25BN3O)] C1[X(C15H25BN3O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 248.99099999999999 0 2 AuxInfo=1/0/N:8,12,29,19,20,21,23,3,2,18,25,1,16,6,7,28;34,38,42,37/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;1.3/rA:45nC3C3C3HHNNCHHHCHHHB4HC3C3C3C3HC3HC3HHOCHHHHC3HHNCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s28;s29;s29;s29;s16;;s34;s34;s34;s37;s38;s38;s38;s37;s42;s42;s42;/rC:1.0722,-1.5021,.0852;2.6172,-1.2911,-1.6043;3.181,-2.0515,-.6502;3.0185,-1.0096,-2.5776;4.156,-2.5382,-.6534;2.4009,-1.9857,.5145;1.4476,-.7047,-1.1034;2.4035,-3.1072,1.4062;3.4396,-3.4056,1.6356;1.8975,-2.8377,2.3428;1.8739,-3.9918,.9789;.3936,-.3869,-2.0236;-.3301,.2995,-1.5635;.8148,.1023,-2.9169;-.1703,-1.2904,-2.3518;.1807,-.7767,1.261;.0591,-1.5983,2.1885;-1.3134,-.3842,.7485;-1.7879,.9399,.7407;-2.2168,-1.3528,.2681;-3.0618,1.2864,.2829;-1.1239,1.7314,1.103;-3.4914,-1.0331,-.1993;-1.9022,-2.4019,.2563;-3.9169,.2954,-.1937;-3.4023,2.3262,.2803;-4.1698,-1.8036,-.5779;-5.1751,.6247,-.663;-6.1685,.6169,.3196;-5.9575,1.3431,1.1279;-7.1202,.8912,-.1603;-6.2817,-.3807,.7859;.7719,.2291,1.6832;3.7897,3.7311,.2974;3.2182,4.6645,.2594;4.73,3.7343,.8587;3.0511,2.5717,.3627;1.7675,2.5281,-.2953;1.194,1.6678,.0748;1.2119,3.4553,-.0829;1.8627,2.4251,-1.3954;3.7467,1.3114,.4886;4.5327,1.4017,1.2554;3.0498,.5137,.7835;4.2249,1.0005,-.4615; /usr/local/CompChem/Gaussian/g16/g16 Output=52_p_TMA_neutro.log chk=52_p_TMA_neutro.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 12 12 1 1 14 14 12 1 1 1 12 1 1 1 11 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 1 12 1 1 14 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 0 1 1 1 0 1 1 1 3 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 1 0 1 1 2 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 6 7 8 8 8 12 12 12 16 16 16 18 18 19 19 20 20 21 21 23 23 25 28 29 29 29 33 34 34 34 37 37 38 38 38 42 42 42 6 7 16 3 4 7 5 6 8 12 9 10 11 13 14 15 17 18 33 19 20 21 22 23 24 25 26 25 27 28 29 30 31 32 39 35 36 37 38 42 39 40 41 43 44 45 1.4777 1.4796 1.6443 1.3439 1.0899 1.4009 1.0898 1.4034 1.4328 1.4349 1.1024 1.0982 1.116 1.0984 1.1021 1.1144 1.2451 1.6276 1.2407 1.4066 1.4089 1.3973 1.0948 1.3948 1.0953 1.393 1.0942 1.3949 1.0942 1.3827 1.3972 1.107 1.1006 1.107 2.1988 1.0951 1.0951 1.3762 1.4432 1.445 1.0982 1.1016 1.109 1.1018 1.0995 1.1082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 6 6 6 9 9 10 7 7 7 13 13 14 1 1 1 17 17 18 16 16 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 25 28 28 28 30 30 31 16 35 35 36 34 34 38 37 37 37 39 39 40 33 37 37 37 43 43 44 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 28 29 29 29 29 29 29 33 34 34 34 37 37 37 38 38 38 38 38 38 39 42 42 42 42 42 42 7 16 16 4 7 7 5 6 6 3 8 8 2 12 12 9 10 11 10 11 11 13 14 15 14 15 15 17 18 33 18 33 33 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 29 30 31 32 31 32 32 39 36 37 37 38 42 42 39 40 41 40 41 41 38 43 44 45 44 45 45 100.463 115.0958 118.3106 128.7279 109.4633 121.2454 128.7565 109.2341 121.3762 105.9043 116.0176 118.6052 105.8719 116.6268 118.4675 110.0687 109.7456 112.4123 108.7851 108.1289 107.6009 110.715 109.7166 112.3915 108.3017 107.2544 108.3323 107.1292 112.2668 110.0345 107.7026 109.1472 110.4351 122.5754 122.019 115.4026 122.8721 118.3036 118.8226 122.8637 118.5515 118.584 119.6916 121.3412 118.9642 119.7137 121.4065 118.8791 119.4528 120.3478 120.1988 114.0133 111.9813 107.8688 111.9641 108.6444 107.6441 108.6489 111.8996 117.6124 116.076 116.0357 118.761 118.7264 116.1987 109.5401 109.5845 112.2545 109.329 107.8431 108.2326 149.245 109.4206 110.5556 112.1907 108.9638 108.168 107.4537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 7 7 16 16 6 6 16 16 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 2 2 2 1 1 17 17 33 33 1 17 18 16 16 20 20 16 16 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 21 23 25 25 25 16 35 35 36 36 34 34 34 42 42 42 34 34 34 38 38 38 37 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 28 28 28 33 34 34 34 34 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 6 6 6 6 7 7 7 7 16 16 16 16 16 16 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 18 18 18 18 18 18 33 33 33 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 28 28 29 29 29 39 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 39 39 39 3 8 3 8 2 12 2 12 17 18 33 17 18 33 5 6 5 6 1 12 1 12 1 8 1 8 9 10 11 9 10 11 13 14 15 13 14 15 19 20 19 20 19 20 39 39 39 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 29 29 30 31 32 38 38 42 38 42 39 40 41 39 40 41 43 44 45 43 44 45 33 33 33 -28.3635 -162.2354 -156.609 69.519 28.2254 162.4036 154.3386 -71.4833 -57.1435 -175.1793 61.3927 -175.8332 66.131 -57.297 0.2838 171.1168 -171.0575 -0.2245 -18.5518 -151.7243 169.344 36.1715 18.9387 151.3856 -169.4282 -36.9814 178.1457 -62.159 57.548 50.3017 169.9971 -70.296 67.0939 -173.4235 -52.8254 -164.6006 -45.1179 75.4801 -120.0277 59.3169 122.2767 -58.3788 3.1756 -177.4798 57.6638 174.952 -66.8274 178.9878 -0.5349 -0.397 -179.9197 -178.7312 0.9389 0.6573 -179.6725 -0.1186 -179.4767 179.4018 0.0437 -0.3993 179.296 179.9307 -0.3741 0.4048 -179.3178 179.7782 0.0556 -0.156 179.5671 -179.859 -0.1359 -89.5789 90.7005 60.4803 179.9761 -60.5329 -161.0188 32.2638 -176.6767 176.6886 -32.2519 -164.2913 -44.3538 75.9377 43.9334 163.8709 -75.8376 45.5949 165.6091 -74.4628 -162.6196 -42.6054 77.3227 26.7195 -93.3742 149.1594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 425 A 405 A 675 425 1536.3628734984 45 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 57 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00122 0.00273 0.00426 0.00550 0.00653 0.00786 0.00919 0.01062 0.01144 0.01300 0.01431 0.01571 0.01692 0.01933 0.01957 0.02035 0.02086 0.02093 0.02116 0.02126 0.02162 0.02180 0.02430 0.02490 0.02668 0.03285 0.03597 0.03822 0.04519 0.04846 0.05263 0.06012 0.06687 0.07353 0.07424 0.07618 0.07682 0.07790 0.07842 0.07883 0.09653 0.10167 0.10723 0.11286 0.12187 0.13668 0.15515 0.15796 0.15864 0.15921 0.15971 0.15996 0.15998 0.16005 0.16011 0.16019 0.16021 0.16031 0.16045 0.16059 0.16096 0.16146 0.16251 0.16447 0.16613 0.17808 0.18545 0.20992 0.21196 0.21428 0.21823 0.22031 0.22277 0.22391 0.22926 0.23115 0.23744 0.24135 0.24291 0.25047 0.25279 0.25944 0.28158 0.31940 0.32206 0.32401 0.32686 0.32827 0.32931 0.33224 0.33419 0.33441 0.33461 0.33506 0.33635 0.33683 0.33875 0.34073 0.34098 0.34222 0.34234 0.34258 0.34340 0.34392 0.34693 0.34841 0.34951 0.37022 0.38084 0.38828 0.40163 0.40436 0.41550 0.42019 0.42833 0.43584 0.44649 0.45812 0.46191 0.46314 0.47232 0.48616 0.49584 0.51170 0.55137 0.58875 0.66278 3.87329 -9.90406343e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.55702 2.55752 3.05700 2.56025 2.05154 2.61187 2.05160 2.60479 2.73870 2.75095 2.07212 2.07593 2.07337 2.06871 2.07266 2.07370 2.33870 3.04472 2.33461 2.64523 2.65978 2.64623 2.06922 2.62560 2.06888 2.64073 2.06145 2.64837 2.06391 2.56291 2.64131 2.08849 2.07376 2.08770 7.17444 2.06530 2.06522 2.61128 2.72259 2.72528 2.07851 2.07797 2.09846 2.07827 2.07962 2.09765 1.83453 2.13400 2.31456 2.28306 1.86642 2.13369 2.28511 1.85863 2.13942 1.93679 2.15913 2.18703 1.92839 2.20710 2.14616 1.90018 1.92327 1.91440 1.91838 1.91969 1.88797 1.93232 1.88823 1.92948 1.91358 1.88775 1.91253 1.82189 2.00077 1.82914 1.96803 1.88633 1.94692 2.12462 2.13868 2.01921 2.14815 2.07711 2.05792 2.13997 2.07445 2.06874 2.08473 2.08305 2.11536 2.09676 2.12296 2.06343 2.07671 2.17469 2.03174 2.07245 1.95482 1.86468 1.95463 1.89732 1.89307 1.89778 1.34189 2.06566 2.03272 2.03203 2.05761 2.05701 2.01258 1.91925 1.91873 1.96184 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0.00006 0.00006 0.00013 0.00014 0.00015 0.00007 0.00007 0.00011 0.00011 0.00013 0.00013 -0.00001 -0.00002 -0.00006 0.00004 0.00003 0.00004 0.00003 -0.00005 -0.00002 -0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00004 -0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00007 0.00007 0.00006 0.00000 0.00003 -0.00004 0.00007 -0.00000 -0.00019 -0.00020 -0.00018 -0.00011 -0.00012 -0.00010 0.00009 0.00011 0.00010 0.00002 0.00004 0.00002 -0.00005 -0.00005 -0.00003 -0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00022 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 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0.00005 0.00004 0.00004 0.00003 -0.00006 -0.00003 -0.00005 -0.00002 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00005 -0.00002 0.00002 -0.00000 0.00003 0.00000 0.00009 0.00011 0.00001 0.00003 0.00001 -0.00029 -0.00001 -0.00010 0.00005 -0.00004 -0.00033 -0.00035 -0.00031 -0.00024 -0.00026 -0.00022 -0.00003 -0.00000 -0.00002 -0.00013 -0.00010 -0.00012 0.00020 0.00019 0.00022 2.55702 2.55753 3.05697 2.56025 2.05154 2.61187 2.05160 2.60479 2.73871 2.75096 2.07212 2.07594 2.07337 2.06871 2.07266 2.07370 2.33872 3.04472 2.33462 2.64523 2.65978 2.64622 2.06922 2.62560 2.06888 2.64073 2.06145 2.64836 2.06391 2.56290 2.64132 2.08848 2.07376 2.08770 7.17422 2.06529 2.06522 2.61128 2.72256 2.72529 2.07851 2.07798 2.09847 2.07826 2.07961 2.09765 1.83452 2.13402 2.31454 2.28305 1.86642 2.13371 2.28512 1.85863 2.13941 1.93680 2.15911 2.18705 1.92839 2.20712 2.14615 1.90018 1.92328 1.91437 1.91840 1.91971 1.88797 1.93231 1.88823 1.92949 1.91358 1.88775 1.91255 1.82185 2.00080 1.82918 1.96797 1.88635 1.94691 2.12464 2.13866 2.01921 2.14815 2.07712 2.05791 2.13997 2.07445 2.06874 2.08473 2.08306 2.11534 2.09676 2.12295 2.06345 2.07671 2.17468 2.03175 2.07244 1.95483 1.86467 1.95462 1.89734 1.89306 1.89777 1.34180 2.06567 2.03272 2.03204 2.05758 2.05699 2.01257 1.91927 1.91875 1.96186 1.88675 1.89121 1.88409 2.20240 1.91692 1.92711 1.95755 1.88736 1.88496 1.88805 0.00367 3.12298 3.13179 -0.03209 -0.00220 3.08123 -3.12831 -0.04489 -1.14432 2.97735 0.83709 1.97960 -0.18191 -2.32218 0.00649 3.14104 -3.13229 0.00226 -0.00006 -3.08589 -3.13914 0.05822 -0.00377 -3.12265 3.13150 0.01262 3.00416 -1.17383 0.90280 -0.16293 1.94226 -2.26429 0.88262 2.97986 -1.20903 -2.32393 -0.22669 1.86760 -1.52892 1.57155 2.67280 -0.50992 0.54636 -2.63636 1.10342 3.03883 -1.07141 3.06255 -0.08014 -0.04057 3.09992 -3.06406 0.06987 0.03872 -3.11054 0.01384 -3.13857 -3.12667 0.00412 -0.01032 3.13913 3.13892 0.00518 0.01692 -3.13587 -3.11366 0.01674 -0.01861 3.13328 3.11539 -0.01591 -0.01038 3.12028 1.06995 -3.13749 -1.06133 -2.11598 0.58582 3.13012 -3.12954 -0.58524 -2.83082 -0.75544 1.34376 0.89319 2.96857 -1.21542 0.77733 2.85716 -1.31889 -2.94647 -0.86665 1.24049 -0.69882 -2.79371 1.45178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000010 0.000889 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.048869e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 6 7 8 8 8 12 12 12 16 16 16 18 18 19 19 20 20 21 21 23 23 25 28 29 29 29 33 34 34 34 37 37 38 38 38 42 42 42 6 7 16 3 4 7 5 6 8 12 9 10 11 13 14 15 17 18 33 19 20 21 22 23 24 25 26 25 27 28 29 30 31 32 39 35 36 37 38 42 39 40 41 43 44 45 1.3531 1.3534 1.6177 1.3548 1.0856 1.3821 1.0857 1.3784 1.4493 1.4557 1.0965 1.0985 1.0972 1.0947 1.0968 1.0974 1.2376 1.6112 1.2354 1.3998 1.4075 1.4003 1.095 1.3894 1.0948 1.3974 1.0909 1.4015 1.0922 1.3562 1.3977 1.1052 1.0974 1.1048 3.7965 1.0929 1.0929 1.3818 1.4407 1.4422 1.0999 1.0996 1.1105 1.0998 1.1005 1.11 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 6 6 6 9 9 10 7 7 7 13 13 14 1 1 1 17 17 18 16 16 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 25 28 28 28 30 30 31 16 35 35 36 34 34 38 37 37 37 39 39 40 33 37 37 37 43 43 44 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 28 29 29 29 29 29 29 33 34 34 34 37 37 37 38 38 38 38 38 38 39 42 42 42 42 42 42 7 16 16 4 7 7 5 6 6 3 8 8 2 12 12 9 10 11 10 11 11 13 14 15 14 15 15 17 18 33 18 33 33 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 29 30 31 32 31 32 32 39 36 37 37 38 42 42 39 40 41 40 41 41 38 43 44 45 44 45 45 105.1106 122.269 132.6147 130.81 106.9382 122.2516 130.9273 106.4918 122.5797 110.9701 123.7089 125.3074 110.4888 126.4578 122.9662 108.8722 110.1955 109.6872 109.9152 109.9904 108.1727 110.714 108.1878 110.5513 109.64 108.16 109.5798 104.3865 114.6354 104.8018 112.7595 108.0786 111.5505 121.7318 122.5375 115.6921 123.08 119.0099 117.9101 122.6111 118.8573 118.5302 119.446 119.3498 121.2012 120.1357 121.6368 118.2259 118.9865 124.6005 116.4101 118.7429 112.0028 106.8385 111.9921 108.7084 108.4647 108.7347 76.8846 118.3535 116.4662 116.4265 117.8924 117.8578 115.3121 109.9649 109.9349 112.4051 108.1052 108.3606 107.9498 126.1786 109.8313 110.4153 112.1595 108.1359 108.0006 108.1782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D88 D89 D90 D91 D92 D93 D94 D95 7 7 16 16 6 6 16 16 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 2 2 2 1 1 17 17 33 33 1 17 18 16 16 20 20 16 16 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 21 23 25 25 25 16 35 35 36 36 34 34 34 42 42 42 34 34 34 38 38 38 37 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 28 28 28 33 34 34 34 34 37 37 37 37 37 37 37 37 37 37 37 37 38 38 6 6 6 6 7 7 7 7 16 16 16 16 16 16 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 18 18 18 18 18 18 33 33 33 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 28 28 29 29 29 39 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 39 39 3 8 3 8 2 12 2 12 17 18 33 17 18 33 5 6 5 6 1 12 1 12 1 8 1 8 9 10 11 9 10 11 13 14 15 13 14 15 19 20 19 20 19 20 39 39 39 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 29 29 30 31 32 38 38 42 38 42 39 40 41 39 40 41 43 44 45 43 44 45 33 33 0.2096 178.9312 179.4399 -1.8386 -0.1256 176.5384 -179.2411 -2.5772 -65.5609 170.5898 47.9638 113.4293 -10.42 -133.046 0.3774 179.9743 -179.4682 0.1287 -0.003 -176.805 -179.8648 3.3332 -0.2155 -178.9123 179.423 0.7262 172.1507 -67.2319 51.7514 -9.3121 111.3052 -129.7114 50.5776 170.7414 -69.2657 -133.1476 -12.9838 107.0091 -87.6017 90.0415 153.1358 -29.221 31.2988 -151.058 63.2236 174.1148 -61.3813 175.4685 -4.594 -2.3267 177.6108 -175.5544 4.005 2.2213 -178.2194 0.7933 -179.8275 -179.1449 0.2343 -0.5921 179.8585 179.8472 0.2977 0.9708 -179.6725 -178.3966 0.9601 -1.0673 179.5239 178.4973 -0.9115 -0.5994 178.7723 61.3032 -179.7667 -60.8107 -121.2202 33.5657 179.3483 -179.312 -33.5293 -162.1749 -43.2631 77.0099 51.1898 170.1016 -69.6254 44.5395 163.703 -75.5655 -168.8131 -49.6496 71.0819 -40.0506 -160.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0376027637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.99099999999999 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8.439094 7.035501 7.516877 4.957098 3.879418 5.553366 5.275936 4.786946 5.750760 3.434393 2.156006 3.866763 1.090874 2.447611 3.411573 4.961411 2.173061 0.000000 5.604444 6.856114 7.598943 7.289159 8.667774 6.915275 5.551507 7.717339 8.708078 7.903458 7.375173 4.587714 4.162319 5.311027 3.930998 4.819032 4.977399 3.446470 3.857041 2.171459 3.392198 4.951401 1.092176 2.485403 2.145870 4.305439 0.000000 6.592085 7.755297 8.578635 8.110146 9.659201 7.934999 6.453619 8.764519 9.801782 8.676166 8.644016 5.378778 4.529533 5.917000 5.183616 5.813950 6.407107 4.205338 3.689490 3.624991 2.438143 4.574530 2.343989 4.483919 1.356233 2.738867 2.533902 0.000000 7.404717 8.499066 9.324855 8.815243 10.383747 8.710306 7.247863 9.521563 10.557661 9.303994 9.501669 6.198776 5.235232 6.633209 6.198168 6.659065 7.397539 5.079864 4.221368 4.787130 2.822922 4.867036 3.631087 5.738825 2.369839 2.546746 3.929778 1.397721 0.000000 7.189502 8.067317 8.950271 8.301437 9.982595 8.455447 6.904126 9.349349 10.344763 9.111617 9.455258 5.835574 4.839671 6.136744 5.998673 6.644865 7.516065 5.141697 4.158354 5.037770 2.819219 4.668077 4.024593 6.034739 2.713845 2.342805 4.458543 2.081471 1.105180 0.000000 8.394065 9.409639 10.292190 9.663591 11.356351 9.715085 8.173860 10.556755 11.589957 10.372006 10.510580 7.039853 6.130838 7.401676 6.960777 7.665184 8.344255 6.068067 5.290420 5.623964 3.898633 5.962810 4.354378 6.494836 3.259083 3.634112 4.411172 2.011596 1.097388 1.789891 0.000000 7.585915 8.882461 9.582058 9.299656 10.625432 8.850594 7.605777 9.519045 10.578358 9.194108 9.476977 6.715392 5.700513 7.249922 6.771046 6.677356 7.421236 5.145893 4.159143 5.027211 2.819998 4.665332 4.010044 6.018779 2.710097 2.339624 4.433159 2.081014 1.104761 1.793133 1.789844 0.000000 2.272524 4.417525 4.107794 5.442057 4.918109 2.821082 3.487570 2.787610 3.870365 2.420382 2.737213 4.240450 3.974341 5.211315 4.557312 1.235425 2.001707 2.363167 2.871703 3.616412 4.261263 2.601652 4.790722 3.932407 5.062355 4.910591 5.748310 6.406698 7.068853 7.022115 8.124919 6.916258 0.000000 5.494934 5.329404 5.456484 5.564351 5.806317 5.546480 5.346327 6.126372 6.510925 5.565581 7.044202 5.789795 5.397694 5.776713 6.861234 6.144826 7.288437 6.392595 5.736264 7.595338 6.402649 4.915151 8.127592 8.295819 7.595350 6.198845 9.136411 8.503757 8.403439 7.622633 9.378539 8.399069 5.709531 0.000000 6.227094 5.924159 6.241589 6.008131 6.629225 6.408839 5.910904 7.105081 7.515404 6.586439 7.999055 6.124410 5.665523 5.977698 7.203306 6.864345 8.046927 6.903616 6.123785 8.015021 6.574349 5.373510 8.383923 8.778741 7.727603 6.245908 9.356808 8.493836 8.259674 7.382756 9.167262 8.306184 6.524278 1.092908 0.000000 6.009193 5.968430 5.866573 6.287937 6.083258 5.886448 6.045882 6.227564 6.522385 5.546584 7.171743 6.649566 6.279290 6.712271 7.699335 6.587453 7.678923 6.988763 6.351586 8.271315 7.106319 5.427980 8.881522 8.947766 8.362248 6.882671 9.920760 9.312540 9.194385 8.459829 10.192224 9.090056 5.975053 1.092867 1.877038 0.000000 4.264633 4.454766 4.632083 4.863184 5.186924 4.506670 4.213547 5.156716 5.715452 4.624080 5.977006 4.650257 4.191570 4.821499 5.681231 4.802316 5.973326 5.012981 4.404148 6.232635 5.176668 3.612138 6.815528 6.934812 6.358431 5.106977 7.838716 7.357145 7.391809 6.707611 8.411015 7.392217 4.423040 1.381827 2.109503 2.109026 0.000000 3.937032 3.939999 4.525448 4.194077 5.263489 4.503331 3.524666 5.474882 6.122782 5.170282 6.187684 3.569120 3.040898 3.621643 4.619012 4.549134 5.739351 4.440852 3.845902 5.455976 4.417287 3.360477 5.886520 6.185419 5.430964 4.427900 6.841651 6.353607 6.451236 5.713225 7.422746 6.635637 4.533607 2.418230 2.639852 3.396208 1.440731 0.000000 3.395130 3.917074 4.522617 4.337583 5.408262 4.232081 3.132343 5.190810 5.991028 4.904879 5.739666 3.025894 2.278790 3.360608 3.967776 3.716376 4.927943 3.397354 2.757617 4.413312 3.375354 2.384289 4.836000 5.202500 4.396876 3.514651 5.822997 5.399749 5.602726 4.981487 6.614738 5.766102 3.796548 3.321032 3.610521 4.181945 2.089891 1.099903 0.000000 4.957031 4.846788 5.546354 4.935559 6.261634 5.586391 4.435753 6.573137 7.217145 6.244985 7.271002 4.205950 3.573762 4.094721 5.219979 5.477708 6.681349 5.130790 4.340410 6.030730 4.592721 3.904784 6.232440 6.843137 5.579772 4.388854 7.143908 6.304644 6.198416 5.328511 7.098174 6.421276 5.483488 2.604475 2.355015 3.653426 2.089296 1.099613 1.780632 0.000000 3.695895 3.119366 3.868447 3.192619 4.570206 4.146376 2.983126 5.294170 5.827628 5.191842 6.052819 3.090911 2.892599 2.911335 4.187220 4.661400 5.751782 4.713931 4.410594 5.602899 5.034071 4.097350 6.114977 6.184409 5.860166 5.207072 6.988712 6.795156 7.040340 6.308369 7.968937 7.353065 4.832770 2.878208 3.113770 3.858058 2.128006 1.110456 1.792308 1.787427 0.000000 3.472073 4.027360 3.821047 4.697530 4.325523 3.458267 3.812033 3.848021 4.406130 3.220809 4.692311 4.632283 4.332928 5.022520 5.562753 3.984701 5.044731 4.612252 4.300393 5.933219 5.382464 3.474078 6.768936 6.493695 6.539332 5.519716 7.806176 7.700816 7.924883 7.402455 8.992300 7.857585 3.414768 2.419020 3.397560 2.639194 1.442157 2.435613 2.645350 3.367375 2.823988 0.000000 4.321844 4.975744 4.562438 5.666669 4.897741 4.127690 4.825969 4.164002 4.615407 3.327981 5.008886 5.706108 5.383376 6.120247 6.604500 4.658091 5.636076 5.370270 5.000221 6.744890 6.086275 4.053211 7.596898 7.304906 7.318982 6.131031 8.657005 8.474552 8.620291 8.122530 9.698485 8.435671 3.846468 2.611011 3.657817 2.362526 2.089365 3.364684 3.605211 4.155417 3.838083 1.099771 0.000000 2.831299 3.974820 3.807881 4.788405 4.498018 3.101608 3.418687 3.463519 4.251405 2.830143 4.111770 4.181694 3.790999 4.786307 4.990723 3.002595 4.103412 3.604485 3.350067 4.967504 4.544751 2.546354 5.848387 5.542657 5.680442 4.799766 6.897853 6.902281 7.220822 6.819906 8.305265 7.117438 2.386257 3.329330 4.191531 3.621057 2.097165 2.642727 2.373505 3.615292 3.116950 1.100487 1.781579 0.000000 3.147982 3.263131 2.894912 3.924496 3.275119 2.803259 3.385725 3.300613 3.673346 2.904136 4.277622 4.435563 4.404292 4.736303 5.359221 4.056744 4.981372 4.922046 4.885297 6.154995 6.027236 4.221357 7.101500 6.560119 7.051779 6.297729 8.080938 8.248394 8.599447 8.076853 9.650399 8.630371 3.660998 2.864610 3.847601 3.092997 2.125936 2.831890 3.144060 3.839483 2.777491 1.110028 1.787782 1.790372 0.000000 C15H25BN3O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.99099999999999 AuxInfo=1/0/N:8,12,29,19,20,21,23,3,2,18,25,1,16,6,7,28;34,38,42,37/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;1.3/rA:45nC3C3C3HHNNCHHHCHHHB4HC3C3C3C3HC3HC3HHOCHHHHC3HHNCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s28;s29;s29;s29;s16;;s34;s34;s34;s37;s38;s38;s38;s37;s42;s42;s42;/rC:-1.5047,-1.3703,-.0655;-2.6247,-.9815,1.844;-3.539,-1.2962,.8949;-2.749,-.7254,2.8916;-4.6213,-1.365,.9451;-2.8331,-1.5333,-.265;-1.383,-1.0314,1.2391;-3.4174,-1.8819,-1.5447;-4.4848,-2.0886,-1.4027;-3.2877,-1.0567,-2.2582;-2.9145,-2.7681,-1.9514;-.1393,-.8163,1.9645;.5118,-.1247,1.4202;-.3846,-.3955,2.9473;.3998,-1.7632,2.0941;-.4203,-1.5942,-1.2448;-.4931,-2.8022,-1.5041;1.0767,-1.1244,-.8787;1.5083,.1903,-1.0904;2.0168,-1.987,-.2843;2.7707,.6528,-.6988;.8344,.8971,-1.5856;3.2776,-1.5601,.1143;1.744,-3.0347,-.122;3.6631,-.2269,-.0803;3.0431,1.6913,-.8916;3.994,-2.2429,.5762;4.9058,.11,.3458;5.3503,1.421,.1523;4.7162,2.1555,.6813;6.3674,1.4754,.5606;5.3825,1.6932,-.9179;-.8695,-.9672,-2.2099;-2.6437,4.0052,-.0361;-2.1807,4.7872,.571;-3.3239,4.3047,-.8374;-1.8856,2.8727,-.2641;-.9891,2.4407,.7777;-.2387,1.7504,.3651;-.4604,3.3072,1.2005;-1.5198,1.9259,1.6062;-2.473,1.8155,-1.0497;-2.9741,2.2403,-1.9317;-1.6954,1.1197,-1.3995;-3.2242,1.2346,-.475; 0.4500774 0.2044368 0.1663262 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= 422 422 422 422 422 MxSgAt= 45 MxSgA2= 45. 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= 424 424 424 424 424 MxSgAt= 45 MxSgA2= 45. 1 0.7535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C H H N N C H H H C H H H B H C C C C H C H C H H O C H H H H C H H N C H H H C H H H 13 13 13 1 1 14 14 13 1 1 1 13 1 1 1 11 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 1 13 1 1 14 13 1 1 1 13 1 1 1 0.00072 0.00009 0.00011 0.00003 -0.00000 -0.00032 -0.00027 0.00000 -0.00000 -0.00000 -0.00001 0.00009 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 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 0.00004 0.20478 -0.00571 -0.00569 0.07864 -0.00450 0.00053 0.00202 0.00589 -0.00474 0.00214 0.00044 0.00582 0.80735 0.10332 0.11831 0.13023 -0.00080 -0.10189 -0.08779 0.00528 -0.01018 -0.00825 -0.05518 0.10356 0.00142 0.06996 -0.00903 -0.00697 0.01079 0.01048 0.02453 -0.00461 0.00059 0.00004 0.00057 0.00070 0.00034 -0.00062 0.00042 0.00025 -0.00064 0.00002 0.00002 0.00002 0.19255 230.21594 -25.51885 -25.42619 25.40737 -5.05959 2.35974 9.03853 26.32528 -5.33145 9.57141 1.94769 26.02844 0.28808 0.03687 0.04222 0.04647 -0.00029 -0.03636 -0.03133 0.00188 -0.00363 -0.00294 -0.01969 0.03695 0.00051 0.02496 -0.00322 -0.00249 0.00385 0.00374 0.00875 -0.00164 0.00021 0.00002 0.00020 0.00025 0.00012 -0.00022 0.00015 0.00009 -0.00023 0.00001 0.00001 0.00001 0.06871 82.14677 -9.10576 -9.07270 9.06598 -1.80539 0.84201 3.22517 9.39352 -1.90240 3.41532 0.69499 9.28759 0.26930 0.03446 0.03947 0.04344 -0.00027 -0.03399 -0.02928 0.00176 -0.00340 -0.00275 -0.01841 0.03454 0.00047 0.02334 -0.00301 -0.00232 0.00360 0.00350 0.00818 -0.00154 0.00020 0.00001 0.00019 0.00023 0.00011 -0.00021 0.00014 0.00008 -0.00022 0.00001 0.00001 0.00001 0.06423 76.79177 -8.51217 -8.48126 8.47499 -1.68770 0.78712 3.01493 8.78117 -1.77838 3.19268 0.64968 8.68215 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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0.001195501 -0.000263350 0.000195580 0.000066398 0.000352221 -0.000609703 0.005878066 -0.006868054 -0.008248207 0.001830628 0.002928031 0.001305769 0.000581051 -0.000826789 -0.000597800 -0.000400884 -0.000014815 -0.000926861 -0.003823691 -0.006568007 0.001861425 0.003468650 0.000501804 -0.000219058 -0.001501598 0.001165385 0.001606762 -0.000409942 -0.001685382 -0.000626465 -0.000289569 0.001006424 -0.001299280 -0.000145427 0.004387709 -0.001124644 -0.000584159 -0.001141312 -0.000748589 -0.000560643 0.001815552 0.002149413 0.001531912 -0.000194454 -0.000811255 0.108629202 0.019623766 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7535 0.7542 0.7535 0.7535 0.7535 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 open 1 1 1 -850.028819535210 -850.028819829754 -0.000000294544 -850.028819848651 -0.000000018897 -850.028819849066 -0.000000000415 -850.028819849183 -0.000000000117 -850.028819849179 0.000000000004 -850.028819849 6 0.7536 8.404850045780e+02 -5.114398977038e+03 1.851392695392e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572491904 LenY= 1572310838 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. 0.7536 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C H H N N C H H H C H H H B H C C C C H C H C H H O C H H H H C H H N C H H H C H H H 13 13 13 1 1 14 14 13 1 1 1 13 1 1 1 11 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 1 13 1 1 14 13 1 1 1 13 1 1 1 -0.00001 0.00030 0.00033 0.00002 0.00001 0.00023 0.00006 0.00007 0.00000 0.00001 0.00001 0.00007 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.19372 -0.00669 -0.00671 0.08252 0.00013 0.00040 0.00160 0.00540 -0.00009 0.00170 0.00034 0.00536 -0.01588 0.33187 0.36742 0.10888 0.04037 0.07302 0.01901 0.07839 0.01203 0.04990 0.03786 0.08001 0.02030 0.07421 0.07003 0.00549 0.00733 0.00721 -0.05219 -0.00581 0.00647 0.00102 0.00312 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0.39128 0.39938 0.40837 0.42266 0.42738 0.43693 0.44359 0.45227 0.46213 0.48136 0.49152 0.49413 0.50342 0.51565 0.52100 0.52279 0.53109 0.53925 0.54356 0.54576 0.54901 0.55614 0.56512 0.57903 0.58537 0.59031 0.59449 0.60084 0.61109 0.61744 0.62601 0.62954 0.64058 0.64970 0.65460 0.66410 0.67591 0.68069 0.68552 0.69116 0.69541 0.71058 0.72126 0.72272 0.72432 0.72968 0.73393 0.74012 0.74425 0.74758 0.75168 0.75465 0.75936 0.76042 0.76465 0.77127 0.77586 0.78148 0.78617 0.78686 0.79649 0.79959 0.80300 0.81185 0.81539 0.82697 0.82827 0.83265 0.84651 0.85011 0.85361 0.85536 0.87014 0.87324 0.87901 0.90134 0.90362 0.90987 0.91954 0.93489 0.93612 0.95016 0.96661 0.97841 0.98348 1.00418 1.00957 1.02483 1.04126 1.04937 1.06113 1.08003 1.09541 1.10156 1.12279 1.13156 1.13904 1.15336 1.19294 1.20330 1.21328 1.21833 1.23452 1.24908 1.25110 1.26089 1.27825 1.28540 1.29752 1.30524 1.31458 1.33326 1.35053 1.35657 1.36061 1.36782 1.38146 1.38611 1.39924 1.41065 1.41742 1.42843 1.44482 1.45521 1.52220 1.54672 1.56098 1.56650 1.56963 1.59153 1.59775 1.60755 1.61278 1.61416 1.62048 1.63621 1.63993 1.64724 1.66859 1.67706 1.68966 1.69494 1.69986 1.70709 1.72071 1.73466 1.74128 1.75474 1.77318 1.78731 1.79808 1.80479 1.81254 1.82199 1.82499 1.84492 1.84721 1.85456 1.85761 1.86684 1.87034 1.87292 1.87780 1.88459 1.88798 1.88976 1.89697 1.90088 1.90425 1.91235 1.91838 1.92359 1.93564 1.94282 1.95834 1.96111 1.97168 1.97836 1.99198 1.99673 2.00521 2.01714 2.02945 2.04154 2.04822 2.06313 2.06494 2.07404 2.07514 2.09439 2.09881 2.10400 2.11959 2.12752 2.13206 2.13854 2.15074 2.18506 2.18955 2.20006 2.22107 2.22239 2.22739 2.23845 2.26557 2.26917 2.28559 2.28615 2.30384 2.31346 2.31778 2.33879 2.36373 2.37147 2.37402 2.37622 2.38728 2.39993 2.40313 2.41292 2.41457 2.43192 2.43902 2.44971 2.45679 2.46333 2.48487 2.49506 2.51192 2.52215 2.54166 2.54377 2.54855 2.57501 2.58694 2.61577 2.65546 2.66053 2.66820 2.72307 2.72532 2.73378 2.74085 2.74990 2.75484 2.76245 2.76623 2.77337 2.79015 2.80364 2.80499 2.83019 2.84109 2.85836 2.87714 2.89128 2.89359 2.91232 2.95472 2.96297 2.96629 2.97608 2.99269 2.99480 3.00146 3.00688 3.01121 3.01596 3.03376 3.04700 3.05151 3.08221 3.10848 3.12574 3.17429 3.18411 3.19551 3.22082 3.22469 3.30749 3.31190 3.35963 3.42677 3.45355 3.49797 3.58556 3.60393 3.80156 2-A. -1.65339988e+00 1.27236246e-01 1.45311858e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2025 0.3234 3.6935 5.6042 -107.7774 -127.8103 -120.5929 19.2712 2.6521 -5.0837 10.9495 -9.0834 -1.8660 19.2712 2.6521 -5.0837 -44.6370 -0.9369 40.6810 28.2433 -4.0037 -11.6426 -22.1295 7.5614 11.1017 -1.6461 -5406.5072 -2602.3818 -918.4476 444.5113 54.6131 99.1531 -12.3662 1.5875 -41.7418 -1346.5289 -1098.9405 -590.3280 -24.1335 60.5387 26.8068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -850.0288198 0.753577 0. 0.750009 8.31E-9 6.659E-6 5.1174646,-4.3248449,-0.7926197,-15.6865521,1.0522984,3.2279599 C01 [X(C15H25B1N3O1)] 1.665701 0.0836305 -1.4421928 -0.000003980 0.000021305 -0.000010075 -0.000007201 -0.000004049 -0.000003437 0.000001349 -0.000001013 0.000000442 0.000001781 0.000000040 -0.000000528 -0.000000355 -0.000001027 0.000000305 -0.000013159 0.000004911 -0.000011819 0.000005501 -0.000018910 0.000007097 0.000002828 -0.000003315 0.000004501 -0.000000846 0.000000611 -0.000002186 -0.000002000 0.000000521 -0.000000915 -0.000000101 -0.000000365 -0.000000983 -0.000005888 0.000002157 -0.000005134 0.000000918 -0.000000839 0.000000072 0.000000571 -0.000002180 0.000000416 -0.000000887 0.000001252 0.000002961 0.000011647 0.000000500 -0.000006424 -0.000001401 -0.000006629 -0.000000974 0.000005919 0.000002755 0.000006193 -0.000005743 0.000002116 -0.000003532 0.000004132 -0.000005137 -0.000002757 0.000001615 -0.000002968 0.000001743 0.000000650 0.000001153 0.000000149 -0.000003917 0.000004779 0.000001550 0.000000211 0.000000719 0.000000810 -0.000001427 -0.000002408 0.000004317 -0.000001134 0.000001530 -0.000000793 0.000000169 -0.000000993 0.000000848 0.000000553 -0.000002855 -0.000002406 0.000006155 0.000005804 -0.000001025 -0.000002952 -0.000001664 0.000002751 0.000000039 -0.000001208 0.000001097 0.000000869 -0.000001158 0.000003189 -0.000001664 -0.000001865 0.000012294 0.000005055 0.000000114 -0.000002041 0.000000236 -0.000000951 -0.000000789 0.000000315 -0.000000582 -0.000001743 -0.000012351 -0.000001917 -0.000002743 0.000028534 0.000006481 0.000037589 -0.000011877 -0.000010996 -0.000025828 -0.000004781 0.000000134 0.000000580 -0.000001273 -0.000002749 -0.000002977 -0.000001458 0.000010449 0.000005128 0.000001614 -0.000000357 -0.000001615 0.000002742 0.000004608 -0.000003667 0.000000990 0.000004194 0.000000361 248.99099999999999 AuxInfo=1/0/N:8,12,29,19,20,21,23,3,2,18,25,1,16,6,7,28;34,38,42,37/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;1.3/rA:45nC3C3C3HHNNCHHHCHHHB4HC3C3C3C3HC3HC3HHOCHHHHC3HHNCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s28;s29;s29;s29;s16;;s34;s34;s34;s37;s38;s38;s38;s37;s42;s42;s42;/rC:1.3626,-1.5703,-.0437;2.5261,-1.1354,-1.9168;3.3992,-1.6191,-1.0006;2.681,-.8054,-2.9394;4.4695,-1.7913,-1.0597;2.6669,-1.8816,.1373;1.2823,-1.1118,-1.3145;3.2064,-2.3938,1.381;4.2487,-2.6935,1.2187;3.156,-1.6231,2.1622;2.6154,-3.2566,1.7128;.0703,-.7128,-2.0153;-.5113,-.0081,-1.4124;.3618,-.2371,-2.9596;-.56,-1.5868,-2.223;.2548,-1.7836,1.1157;.2051,-3.0103,1.2716;-1.1858,-1.1371,.7953;-1.485,.1915,1.1189;-2.2041,-1.8479,.1329;-2.6927,.8094,.7717;-.7465,.783,1.6701;-3.4137,-1.265,-.2242;-2.0365,-2.9002,-.1183;-3.6652,.0789,.0838;-2.861,1.85,1.0526;-4.1923,-1.8311,-.7401;-4.8657,.5733,-.3085;-5.1779,1.901,-.0033;-4.4708,2.6105,-.4702;-6.1823,2.0912,-.4025;-5.1887,2.0836,1.0862;.7591,-1.2885,2.129;3.0331,3.6475,.3787;2.6538,4.5204,-.1586;3.7355,3.8086,1.2003;2.1644,2.5812,.5123;1.2349,2.3307,-.5596;.4171,1.6866,-.2046;.7977,3.2784,-.9059;1.716,1.8374,-1.4304;2.6389,1.408,1.2038;3.1752,1.7045,2.117;1.7938,.7664,1.4958;3.3315,.8056,.5796; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 129 C1[X(C15H25BN3O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.99099999999999 AuxInfo=1/0/N:8,12,29,19,20,21,23,3,2,18,25,1,16,6,7,28;34,38,42,37/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;1.3/rA:45nC3C3C3HHNNCHHHCHHHB4HC3C3C3C3HC3HC3HHOCHHHHC3HHNCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s28;s29;s29;s29;s16;;s34;s34;s34;s37;s38;s38;s38;s37;s42;s42;s42;/rC:1.3626,-1.5703,-.0437;2.5261,-1.1354,-1.9168;3.3992,-1.6191,-1.0006;2.681,-.8054,-2.9394;4.4695,-1.7913,-1.0597;2.6669,-1.8816,.1373;1.2823,-1.1118,-1.3145;3.2064,-2.3938,1.381;4.2487,-2.6935,1.2187;3.156,-1.6231,2.1622;2.6154,-3.2566,1.7128;.0703,-.7128,-2.0153;-.5113,-.0081,-1.4124;.3618,-.2371,-2.9596;-.56,-1.5868,-2.223;.2548,-1.7836,1.1157;.2051,-3.0103,1.2716;-1.1858,-1.1371,.7953;-1.485,.1915,1.1189;-2.2041,-1.8479,.1329;-2.6927,.8094,.7717;-.7465,.783,1.6701;-3.4137,-1.265,-.2242;-2.0365,-2.9002,-.1183;-3.6652,.0789,.0838;-2.861,1.85,1.0526;-4.1923,-1.8311,-.7401;-4.8657,.5733,-.3085;-5.1779,1.901,-.0033;-4.4708,2.6105,-.4702;-6.1823,2.0912,-.4025;-5.1887,2.0836,1.0862;.7591,-1.2885,2.129;3.0331,3.6475,.3787;2.6538,4.5204,-.1586;3.7355,3.8086,1.2003;2.1644,2.5812,.5123;1.2349,2.3307,-.5596;.4171,1.6866,-.2046;.7977,3.2784,-.9059;1.716,1.8374,-1.4304;2.6389,1.408,1.2038;3.1752,1.7045,2.117;1.7938,.7664,1.4958;3.3315,.8056,.5796; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 12 12 1 1 14 14 12 1 1 1 12 1 1 1 11 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 1 12 1 1 14 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 0 1 1 1 0 1 1 1 3 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 1 0 1 1 2 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "52_p_TMA_neutro.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 6 7 8 8 8 12 12 12 16 16 16 18 18 19 19 20 20 21 21 23 23 25 28 29 29 29 33 34 34 34 37 37 38 38 38 42 42 42 6 7 16 3 4 7 5 6 8 12 9 10 11 13 14 15 17 18 33 19 20 21 22 23 24 25 26 25 27 28 29 30 31 32 39 35 36 37 38 42 39 40 41 43 44 45 1.3531 1.3534 1.6177 1.3548 1.0856 1.3821 1.0857 1.3784 1.4493 1.4557 1.0965 1.0985 1.0972 1.0947 1.0968 1.0974 1.2376 1.6112 1.2354 1.3998 1.4075 1.4003 1.095 1.3894 1.0948 1.3974 1.0909 1.4015 1.0922 1.3562 1.3977 1.1052 1.0974 1.1048 3.7965 1.0929 1.0929 1.3818 1.4407 1.4422 1.0999 1.0996 1.1105 1.0998 1.1005 1.11 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 6 6 6 9 9 10 7 7 7 13 13 14 1 1 1 17 17 18 16 16 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 25 28 28 28 30 30 31 16 35 35 36 34 34 38 37 37 37 39 39 40 33 37 37 37 43 43 44 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 28 29 29 29 29 29 29 33 34 34 34 37 37 37 38 38 38 38 38 38 39 42 42 42 42 42 42 7 16 16 4 7 7 5 6 6 3 8 8 2 12 12 9 10 11 10 11 11 13 14 15 14 15 15 17 18 33 18 33 33 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 29 30 31 32 31 32 32 39 36 37 37 38 42 42 39 40 41 40 41 41 38 43 44 45 44 45 45 105.1106 122.269 132.6147 130.81 106.9382 122.2516 130.9273 106.4918 122.5797 110.9701 123.7089 125.3074 110.4888 126.4578 122.9662 108.8722 110.1955 109.6872 109.9152 109.9904 108.1727 110.714 108.1878 110.5513 109.64 108.16 109.5798 104.3865 114.6354 104.8018 112.7595 108.0786 111.5505 121.7318 122.5375 115.6921 123.08 119.0099 117.9101 122.6111 118.8573 118.5302 119.446 119.3498 121.2012 120.1357 121.6368 118.2259 118.9865 124.6005 116.4101 118.7429 112.0028 106.8385 111.9921 108.7084 108.4647 108.7347 76.8846 118.3535 116.4662 116.4265 117.8924 117.8578 115.3121 109.9649 109.9349 112.4051 108.1052 108.3606 107.9498 126.1786 109.8313 110.4153 112.1595 108.1359 108.0006 108.1782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 7 7 16 16 6 6 16 16 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 2 2 2 1 1 17 17 33 33 1 17 18 16 16 20 20 16 16 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 21 23 25 25 25 16 35 35 36 36 34 34 34 42 42 42 34 34 34 38 38 38 37 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 28 28 28 33 34 34 34 34 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 6 6 6 6 7 7 7 7 16 16 16 16 16 16 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 18 18 18 18 18 18 33 33 33 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 28 28 29 29 29 39 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 39 39 39 3 8 3 8 2 12 2 12 17 18 33 17 18 33 5 6 5 6 1 12 1 12 1 8 1 8 9 10 11 9 10 11 13 14 15 13 14 15 19 20 19 20 19 20 39 39 39 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 29 29 30 31 32 38 38 42 38 42 39 40 41 39 40 41 43 44 45 43 44 45 33 33 33 0.2096 178.9312 179.4399 -1.8386 -0.1256 176.5384 -179.2411 -2.5772 -65.5609 170.5898 47.9638 113.4293 -10.42 -133.046 0.3774 179.9743 -179.4682 0.1287 -0.003 -176.805 -179.8648 3.3332 -0.2155 -178.9123 179.423 0.7262 172.1507 -67.2319 51.7514 -9.3121 111.3052 -129.7114 50.5776 170.7414 -69.2657 -133.1476 -12.9838 107.0091 -87.6017 90.0415 153.1358 -29.221 31.2988 -151.058 63.2236 174.1148 -61.3813 175.4685 -4.594 -2.3267 177.6108 -175.5544 4.005 2.2213 -178.2194 0.7933 -179.8275 -179.1449 0.2343 -0.5921 179.8585 179.8472 0.2977 0.9708 -179.6725 -178.3966 0.9601 -1.0673 179.5239 178.4973 -0.9115 -0.5994 178.7723 61.3032 -179.7667 -60.8107 -121.2202 33.5657 179.3483 -179.312 -33.5293 -162.1749 -43.2631 77.0099 51.1898 170.1016 -69.6254 44.5395 163.703 -75.5655 -168.8131 -49.6496 71.0819 -40.0506 -160.0786 83.1686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00092 0.00146 0.00212 0.00258 0.00287 0.00411 0.00671 0.00795 0.00812 0.00850 0.00960 0.01061 0.01222 0.01397 0.01446 0.01554 0.01813 0.01870 0.01994 0.02011 0.02058 0.02316 0.02477 0.02640 0.02717 0.02919 0.03038 0.03275 0.03663 0.03928 0.04344 0.04896 0.05365 0.05722 0.05886 0.05922 0.05937 0.05964 0.06026 0.06089 0.06324 0.08559 0.08678 0.08732 0.09847 0.10235 0.10592 0.10767 0.11522 0.11587 0.11864 0.12270 0.12603 0.13262 0.13297 0.13373 0.13484 0.13509 0.14888 0.15261 0.15539 0.16630 0.16723 0.17384 0.17634 0.17852 0.18028 0.18241 0.18700 0.18799 0.18891 0.19154 0.19397 0.19716 0.19833 0.19868 0.20343 0.20681 0.21722 0.22300 0.23088 0.24420 0.26030 0.27314 0.28523 0.31308 0.31580 0.32896 0.33083 0.34215 0.34385 0.34477 0.34587 0.34639 0.34812 0.34942 0.35011 0.35102 0.35187 0.35442 0.35484 0.35651 0.35807 0.35872 0.36264 0.36493 0.36606 0.37439 0.38047 0.38321 0.38487 0.38954 0.39446 0.39786 0.40080 0.42165 0.42732 0.43570 0.45256 0.47527 0.47758 0.48472 0.48667 0.51270 0.53074 0.57473 0.59298 0.61825 Angle between quadratic step and forces= 76.95 degrees. 1 2 3 0.00371487 0.00000750 0.00000000 0.00000297 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.55702 2.55752 3.05700 2.56025 2.05154 2.61187 2.05160 2.60479 2.73870 2.75095 2.07212 2.07593 2.07337 2.06871 2.07266 2.07370 2.33870 3.04472 2.33461 2.64523 2.65978 2.64623 2.06922 2.62560 2.06888 2.64073 2.06145 2.64837 2.06391 2.56291 2.64131 2.08849 2.07376 2.08770 7.17444 2.06530 2.06522 2.61128 2.72259 2.72528 2.07851 2.07797 2.09846 2.07827 2.07962 2.09765 1.83453 2.13400 2.31456 2.28306 1.86642 2.13369 2.28511 1.85863 2.13942 1.93679 2.15913 2.18703 1.92839 2.20710 2.14616 1.90018 1.92327 1.91440 1.91838 1.91969 1.88797 1.93232 1.88823 1.92948 1.91358 1.88775 1.91253 1.82189 2.00077 1.82914 1.96803 1.88633 1.94692 2.12462 2.13868 2.01921 2.14815 2.07711 2.05792 2.13997 2.07445 2.06874 2.08473 2.08305 2.11536 2.09676 2.12296 2.06343 2.07671 2.17469 2.03174 2.07245 1.95482 1.86468 1.95463 1.89732 1.89307 1.89778 1.34189 2.06566 2.03272 2.03203 2.05761 2.05701 2.01258 1.91925 1.91873 1.96184 1.88679 1.89125 1.88408 2.20223 1.91692 1.92711 1.95755 1.88733 1.88497 1.88807 0.00366 3.12294 3.13182 -0.03209 -0.00219 3.08118 -3.12835 -0.04498 -1.14425 2.97735 0.83713 1.97971 -0.18186 -2.32209 0.00659 3.14114 -3.13231 0.00225 -0.00005 -3.08583 -3.13923 0.05818 -0.00376 -3.12261 3.13152 0.01267 3.00460 -1.17342 0.90323 -0.16253 1.94264 -2.26389 0.88275 2.98000 -1.20891 -2.32386 -0.22661 1.86766 -1.52894 1.57152 2.67272 -0.51000 0.54627 -2.63646 1.10346 3.03888 -1.07131 3.06250 -0.08018 -0.04061 3.09989 -3.06400 0.06990 0.03877 -3.11051 0.01384 -3.13858 -3.12667 0.00409 -0.01033 3.13912 3.13892 0.00520 0.01694 -3.13588 -3.11361 0.01676 -0.01863 3.13328 3.11537 -0.01591 -0.01046 3.12017 1.06994 -3.13752 -1.06135 -2.11569 0.58583 3.13022 -3.12958 -0.58520 -2.83049 -0.75508 1.34408 0.89343 2.96883 -1.21519 0.77736 2.85716 -1.31887 -2.94634 -0.86655 1.24061 -0.69902 -2.79390 1.45157 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00005 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00007 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00644 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00004 -0.00000 0.00006 -0.00007 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00004 0.00006 -0.00004 -0.00000 0.00007 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00006 -0.00007 0.00002 -0.00020 -0.00009 0.00039 -0.00005 -0.00002 -0.00000 0.00004 -0.00004 0.00000 -0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00063 0.00003 0.00001 0.00001 -0.00007 -0.00007 -0.00003 0.00016 -0.00001 0.00003 -0.00012 -0.00011 0.00005 0.00022 0.00003 -0.00003 -0.00002 0.00006 0.00001 -0.00004 0.00002 0.00066 -0.00077 -0.00012 -0.00002 0.00074 0.00087 0.00163 -0.00134 -0.00107 -0.00129 -0.00236 -0.00210 -0.00232 -0.00014 -0.00007 -0.00008 -0.00001 0.00002 -0.00070 0.00007 -0.00065 -0.00000 -0.00066 0.00006 -0.00060 0.00131 0.00128 0.00132 0.00205 0.00201 0.00206 0.00089 0.00095 0.00097 0.00174 0.00180 0.00182 0.00128 0.00130 0.00165 0.00168 0.00172 0.00174 -0.00191 -0.00197 -0.00205 0.00009 0.00007 0.00007 0.00005 -0.00012 -0.00006 -0.00009 -0.00004 0.00000 0.00002 0.00002 0.00004 0.00005 0.00004 -0.00000 -0.00001 -0.00006 0.00001 -0.00007 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00029 -0.00023 0.00020 0.00020 0.00018 -0.00371 0.00011 -0.00020 0.00022 -0.00010 0.00003 -0.00003 0.00004 0.00035 0.00028 0.00035 0.00003 0.00010 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AuxInfo=1/0/N:8,12,29,19,20,21,23,3,2,18,25,1,16,6,7,28;34,38,42,37/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;1.3/rA:45nC3C3C3HHNNCHHHCHHHB4HC3C3C3C3HC3HC3HHOCHHHHC3HHNCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s28;s29;s29;s29;s16;;s34;s34;s34;s37;s38;s38;s38;s37;s42;s42;s42;/rC:-1.5047,-1.3703,-.0655;-2.6247,-.9815,1.844;-3.539,-1.2962,.8949;-2.749,-.7254,2.8916;-4.6213,-1.365,.9451;-2.8331,-1.5333,-.265;-1.383,-1.0314,1.2391;-3.4174,-1.8819,-1.5447;-4.4848,-2.0886,-1.4027;-3.2877,-1.0567,-2.2582;-2.9145,-2.7681,-1.9514;-.1393,-.8163,1.9645;.5118,-.1247,1.4202;-.3846,-.3955,2.9473;.3998,-1.7632,2.0941;-.4203,-1.5942,-1.2448;-.4931,-2.8022,-1.5041;1.0767,-1.1244,-.8787;1.5083,.1903,-1.0904;2.0168,-1.987,-.2843;2.7707,.6528,-.6988;.8344,.8971,-1.5856;3.2776,-1.5601,.1143;1.744,-3.0347,-.122;3.6631,-.2269,-.0803;3.0431,1.6913,-.8916;3.994,-2.2429,.5762;4.9058,.11,.3458;5.3503,1.421,.1523;4.7162,2.1555,.6813;6.3674,1.4754,.5606;5.3825,1.6932,-.9179;-.8695,-.9672,-2.2099;-2.6437,4.0052,-.0361;-2.1807,4.7872,.571;-3.3239,4.3047,-.8374;-1.8856,2.8727,-.2641;-.9891,2.4407,.7777;-.2387,1.7504,.3651;-.4604,3.3072,1.2005;-1.5198,1.9259,1.6062;-2.473,1.8155,-1.0497;-2.9741,2.2403,-1.9317;-1.6954,1.1197,-1.3995;-3.2242,1.2346,-.475; 0.4500774 0.2044368 0.1663262 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= 424 423 424 424 424 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -850.028819849215 -850.028819849 1 0.7536 8.404850048676e+02 -5.114398975953e+03 1.851392694017e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572491904 LenY= 1572310838 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. 0.7536 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13635 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= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.92D-14 1.00D-09 XBig12= 2.04D+02 4.29D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.92D-14 1.00D-09 XBig12= 1.97D+01 8.58D-01. 135 vectors produced by pass 2 Test12= 4.92D-14 1.00D-09 XBig12= 5.42D-01 1.04D-01. 135 vectors produced by pass 3 Test12= 4.92D-14 1.00D-09 XBig12= 7.90D-03 1.01D-02. 135 vectors produced by pass 4 Test12= 4.92D-14 1.00D-09 XBig12= 7.00D-05 7.27D-04. 135 vectors produced by pass 5 Test12= 4.92D-14 1.00D-09 XBig12= 4.73D-07 6.23D-05. 133 vectors produced by pass 6 Test12= 4.92D-14 1.00D-09 XBig12= 3.04D-09 4.68D-06. 51 vectors produced by pass 7 Test12= 4.92D-14 1.00D-09 XBig12= 1.97D-11 3.47D-07. 4 vectors produced by pass 8 Test12= 4.92D-14 1.00D-09 XBig12= 1.62D-13 2.53D-08. 3 vectors produced by pass 9 Test12= 4.92D-14 1.00D-09 XBig12= 2.49D-15 5.91D-09. 2 vectors produced by pass 10 Test12= 4.92D-14 1.00D-09 XBig12= 1.70D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1003 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.171 8.381 193.384 16.011 2.475 163.808 238.534 6.125 212.344 20.405 -0.576 196.112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C H H N N C H H H C H H H B H C C C C H C H C H H O C H H H H C H H N C H H H C H H H 13 13 13 1 1 14 14 13 1 1 1 13 1 1 1 11 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 1 13 1 1 14 13 1 1 1 13 1 1 1 -0.00001 0.00030 0.00033 0.00002 0.00001 0.00023 0.00006 0.00007 0.00000 0.00001 0.00001 0.00007 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.19372 -0.00669 -0.00671 0.08252 0.00013 0.00040 0.00160 0.00540 -0.00009 0.00170 0.00034 0.00536 -0.01588 0.33187 0.36742 0.10888 0.04038 0.07302 0.01900 0.07839 0.01203 0.04990 0.03786 0.08001 0.02030 0.07421 0.07003 0.00549 0.00733 0.00721 -0.05219 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0.9493 -0.03 0.9523 -0.3038 -0.0015 -0.0014 0.0028 -0.198 -0.184 0.382 -0.071 -0.066 0.136 -0.066 -0.061 0.128 2 C 13 -0.2396 0.214 0.947 0.9668 -0.0367 0.2529 0.0889 0.9761 -0.1981 -0.0016 -0.0015 0.0031 -0.219 -0.197 0.416 -0.078 -0.07 0.149 -0.073 -0.066 0.139 3 C 13 0.99 -0.1156 -0.0803 0.1316 0.5569 0.8201 0.0501 0.8225 -0.5666 -0.0011 -0.001 0.0021 -0.575 -0.526 1.101 -0.205 -0.188 0.393 -0.192 -0.175 0.367 4 H 1 0.0547 0.1657 0.9847 0.9122 -0.4093 0.0182 0.406 0.8972 -0.1736 -0.001 -9.0E-4 0.0018 -0.518 -0.456 0.974 -0.185 -0.163 0.348 -0.173 -0.152 0.325 5 H 1 0.1984 -0.056 0.9785 0.9799 -0.0102 -0.1992 0.0212 0.9984 0.0529 -0.0012 -0.0011 0.0023 -0.046 -0.043 0.089 -0.016 -0.015 0.032 -0.015 -0.014 0.03 6 N 14 0.7722 0.322 0.5477 -0.5967 0.0716 0.7992 -0.2181 0.944 -0.2474 -0.0013 -0.0012 0.0025 -0.049 -0.047 0.096 -0.017 -0.017 0.034 -0.016 -0.016 0.032 7 N 14 -0.6427 -0.124 0.756 0.7525 -0.2874 0.5926 0.1438 0.9498 0.278 -8.0E-4 -8.0E-4 0.0016 -0.105 -0.103 0.208 -0.037 -0.037 0.074 -0.035 -0.035 0.069 8 C 13 0.3816 -0.3624 0.8504 0.8666 -0.1798 -0.4655 0.3215 0.9145 0.2454 -6.0E-4 -6.0E-4 0.0013 -0.339 -0.332 0.671 -0.121 -0.118 0.239 -0.113 -0.111 0.224 9 H 1 0.6909 -0.4228 0.5864 0.7083 0.2333 -0.6662 0.1449 0.8757 0.4607 -0.001 -0.001 0.002 -0.551 -0.52 1.071 -0.197 -0.185 0.382 -0.184 -0.173 0.357 10 H 1 0.6323 -0.2739 0.7247 0.7726 0.1529 -0.6163 0.058 0.9495 0.3083 -5.0E-4 -5.0E-4 0.001 -0.269 -0.26 0.528 -0.096 -0.093 0.189 -0.09 -0.087 0.176 11 H 1 0.8425 0.5246 0.1222 -0.2789 0.2306 0.9322 -0.4609 0.8195 -0.3406 -0.001 -8.0E-4 0.0018 -0.141 -0.105 0.246 -0.05 -0.038 0.088 -0.047 -0.035 0.082 12 C 13 0.6065 0.6781 0.4151 -0.502 -0.0783 0.8613 -0.6166 0.7308 -0.2929 -0.0012 -0.0011 0.0023 -0.654 -0.584 1.238 -0.233 -0.208 0.442 -0.218 -0.195 0.413 13 H 1 0.8578 0.5118 0.0482 -0.3092 0.4388 0.8437 -0.4106 0.7386 -0.5347 -0.001 -9.0E-4 0.0019 -0.535 -0.482 1.017 -0.191 -0.172 0.363 -0.179 -0.161 0.339 14 H 1 0.6957 0.5622 0.4471 -0.5524 0.0209 0.8333 -0.4592 0.8267 -0.3251 -6.0E-4 -5.0E-4 0.0011 -0.302 -0.291 0.593 -0.108 -0.104 0.212 -0.101 -0.097 0.198 15 H 1 0.5715 0.0249 0.8202 0.7407 0.4146 -0.5287 -0.3532 0.9097 0.2185 -8.0E-4 -8.0E-4 0.0016 -0.14 -0.131 0.271 -0.05 -0.047 0.097 -0.047 -0.044 0.091 16 B 11 0.5514 -0.029 0.8338 0.7823 0.3653 -0.5046 -0.2899 0.9304 0.2241 -5.0E-4 -4.0E-4 9.0E-4 -0.246 -0.238 0.484 -0.088 -0.085 0.173 -0.082 -0.079 0.162 17 H 1 0.5199 0.2442 0.8186 0.6116 0.5626 -0.5562 -0.5964 0.7898 0.1432 -7.0E-4 -7.0E-4 0.0014 -0.097 -0.093 0.189 -0.035 -0.033 0.068 -0.032 -0.031 0.063 18 C 13 0.5899 0.5189 0.6187 -0.2929 -0.5766 0.7627 0.7525 -0.6311 -0.1882 -0.001 -9.0E-4 0.0019 -0.133 -0.127 0.26 -0.048 -0.045 0.093 -0.044 -0.042 0.087 19 C 13 0.4147 0.3031 0.858 0.6558 0.5541 -0.5127 -0.6308 0.7753 0.031 -4.0E-4 -4.0E-4 8.0E-4 -0.054 -0.053 0.107 -0.019 -0.019 0.038 -0.018 -0.018 0.036 20 C 13 0.4415 0.6884 0.5755 -0.2008 -0.5493 0.8111 0.8745 -0.4737 -0.1042 -7.0E-4 -6.0E-4 0.0013 -0.092 -0.087 0.179 -0.033 -0.031 0.064 -0.031 -0.029 0.06 21 C 13 0.5851 0.287 0.7585 0.355 0.7503 -0.5577 0.7291 -0.5956 -0.3371 -0.0018 -0.0016 0.0034 -0.935 -0.876 1.811 -0.334 -0.313 0.646 -0.312 -0.292 0.604 22 H 1 0.6453 0.7363 0.2037 -0.142 -0.1464 0.979 0.7506 -0.6606 0.0101 -3.0E-4 -3.0E-4 6.0E-4 -0.044 -0.04 0.084 -0.016 -0.014 0.03 -0.015 -0.013 0.028 23 C 13 0.6035 0.3771 0.7026 -0.5846 -0.39 0.7115 -0.5423 0.8401 0.0149 -3.0E-4 -3.0E-4 6.0E-4 -0.163 -0.16 0.323 -0.058 -0.057 0.115 -0.054 -0.053 0.108 24 H 1 0.2439 0.4035 0.8819 0.4597 0.7526 -0.4715 0.8539 -0.5204 0.002 -4.0E-4 -4.0E-4 8.0E-4 -0.052 -0.051 0.103 -0.019 -0.018 0.037 -0.017 -0.017 0.034 25 C 13 0.2384 0.3417 0.909 0.2368 0.8873 -0.3957 0.9418 -0.3096 -0.1306 -7.0E-4 -7.0E-4 0.0014 -0.384 -0.376 0.759 -0.137 -0.134 0.271 -0.128 -0.125 0.253 26 H 1 0.5255 0.6494 0.5496 -0.4097 -0.373 0.8325 0.7456 -0.6627 0.07 -2.0E-4 -2.0E-4 4.0E-4 -0.118 -0.116 0.234 -0.042 -0.041 0.084 -0.039 -0.039 0.078 27 H 1 0.1132 0.3631 0.9248 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Gaussian 16 30-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 129 C1[X(C15H25BN3O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.99099999999999 AuxInfo=1/0/N:8,12,29,19,20,21,23,3,2,18,25,1,16,6,7,28;34,38,42,37/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;1.3/rA:45nC3C3C3HHNNCHHHCHHHB4HC3C3C3C3HC3HC3HHOCHHHHC3HHNCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s28;s29;s29;s29;s16;;s34;s34;s34;s37;s38;s38;s38;s37;s42;s42;s42;/rC:1.3626,-1.5703,-.0437;2.5261,-1.1354,-1.9168;3.3992,-1.6191,-1.0006;2.681,-.8054,-2.9394;4.4695,-1.7913,-1.0597;2.6669,-1.8816,.1373;1.2823,-1.1118,-1.3145;3.2064,-2.3938,1.381;4.2487,-2.6935,1.2187;3.156,-1.6231,2.1622;2.6154,-3.2566,1.7128;.0703,-.7128,-2.0153;-.5113,-.0081,-1.4124;.3618,-.2371,-2.9596;-.56,-1.5868,-2.223;.2548,-1.7836,1.1157;.2051,-3.0103,1.2716;-1.1858,-1.1371,.7953;-1.485,.1915,1.1189;-2.2041,-1.8479,.1329;-2.6927,.8094,.7717;-.7465,.783,1.6701;-3.4137,-1.265,-.2242;-2.0365,-2.9002,-.1183;-3.6652,.0789,.0838;-2.861,1.85,1.0526;-4.1923,-1.8311,-.7401;-4.8657,.5733,-.3085;-5.1779,1.901,-.0033;-4.4708,2.6105,-.4702;-6.1823,2.0912,-.4025;-5.1887,2.0836,1.0862;.7591,-1.2885,2.129;3.0331,3.6475,.3787;2.6538,4.5204,-.1586;3.7355,3.8086,1.2003;2.1644,2.5812,.5123;1.2349,2.3307,-.5596;.4171,1.6866,-.2046;.7977,3.2784,-.9059;1.716,1.8374,-1.4304;2.6389,1.408,1.2038;3.1752,1.7045,2.117;1.7938,.7664,1.4958;3.3315,.8056,.5796; chk=52_p_TMA_neutro.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 12 12 1 1 14 14 12 1 1 1 12 1 1 1 11 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 1 12 1 1 14 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 0 1 1 1 0 1 1 1 3 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 1 0 1 1 2 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "52_p_TMA_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1095 A 970 A 970 1445 1095 75 74 1572.5323456473 45 45 45 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 -0.0398884282 0.000000 2.247542 0.000000 2.250753 1.354824 0.000000 3.272354 1.085629 2.221863 0.000000 3.276277 2.222917 1.085662 2.775563 0.000000 1.353116 2.189931 1.378395 3.259483 2.165698 0.000000 1.353380 1.382144 2.199312 2.165723 3.268723 2.148797 0.000000 2.471416 3.594699 2.511864 4.633020 2.813423 1.449259 3.551295 0.000000 3.344386 3.902086 2.607968 4.828288 2.460494 2.081045 4.209314 1.096520 0.000000 2.843459 4.156054 3.172141 5.188492 3.483421 2.099136 3.982440 1.098537 1.797153 0.000000 2.738332 4.204911 3.264726 5.258842 3.643006 2.091772 3.942312 1.097178 1.796867 1.778314 0.000000 2.508443 2.493829 3.596126 2.770939 4.629106 3.569549 1.455740 4.918923 5.642731 5.272726 5.181375 0.000000 2.797360 3.278932 4.249352 3.627450 5.302144 4.001576 2.108297 5.226542 6.065634 5.369898 5.485963 1.094714 0.000000 3.358809 2.564958 3.869577 2.387963 4.785250 4.196287 2.078199 5.620034 6.212944 5.996839 6.002307 1.096807 1.791231 0.000000 2.906147 3.133922 4.143691 3.409943 5.166254 4.008780 2.108301 5.275025 6.016066 5.748019 5.325546 1.097356 1.775220 1.792726 0.000000 1.617694 3.843857 3.793834 4.825688 4.743007 2.604836 2.722726 3.025730 4.097507 3.088365 2.845801 3.314192 3.182874 4.360218 3.442315 0.000000 2.267910 4.366711 4.159406 5.359479 5.010560 2.936160 3.384189 3.065958 4.056286 3.380146 2.462670 4.012507 4.090255 5.061463 3.850168 1.237588 0.000000 2.717689 4.597172 4.947715 5.386118 5.987603 3.978770 3.247116 4.605909 5.668797 4.577797 4.447816 3.107643 2.569728 4.159858 3.115116 1.611199 2.381260 0.000000 3.544573 5.202412 5.623658 5.900760 6.643300 4.743342 3.908730 5.363025 6.419337 5.091188 5.390254 3.613880 2.719463 4.497605 3.896947 2.632063 3.623710 1.399794 0.000000 3.581870 5.204287 5.721429 5.864368 6.779586 4.871157 3.846111 5.579449 6.597928 5.735849 5.263848 3.328166 2.939137 4.329269 2.884765 2.648856 2.907254 1.407496 2.376715 0.000000 4.772093 6.184377 6.793351 6.727307 7.836744 6.030677 4.883059 6.740301 7.787977 6.485217 6.752282 4.209409 3.193306 4.934342 4.388453 3.940749 4.820496 2.461722 1.400323 2.776371 0.000000 3.594901 5.220772 5.485399 5.959743 6.425403 4.593588 4.076104 5.079543 6.102609 4.611015 5.255695 4.060437 3.191138 4.868605 4.561458 2.810212 3.931101 2.155242 1.094985 3.377797 2.143678 0.000000 4.789445 6.177662 6.866150 6.687991 7.944800 6.122479 4.823399 6.904902 7.926844 6.998919 6.638411 3.956212 3.378652 4.774231 3.498939 3.939848 4.287124 2.453438 2.765055 1.389406 2.411423 3.859638 0.000000 3.650732 5.212133 5.653867 5.882281 6.666559 4.819181 3.955222 5.476552 6.429088 5.813248 5.011955 3.580764 3.516367 4.573481 2.887000 2.831915 2.639819 2.160335 3.375491 1.094807 3.870967 4.292887 2.140585 0.000000 5.292863 6.618858 7.346053 7.084900 8.424850 6.628851 5.277402 7.417319 8.461885 7.331156 7.295522 4.357426 3.491837 5.057505 4.211646 4.460944 5.092463 2.851705 2.416122 2.418617 1.397415 3.395738 1.401456 3.401293 0.000000 5.544232 6.837471 7.445797 7.328092 8.453217 6.732015 5.616281 7.411588 8.439094 7.035501 7.516877 4.957098 3.879418 5.553366 5.275936 4.786946 5.750760 3.434393 2.156006 3.866763 1.090874 2.447611 3.411573 4.961411 2.173061 0.000000 5.604444 6.856114 7.598943 7.289159 8.667774 6.915275 5.551507 7.717339 8.708078 7.903458 7.375173 4.587714 4.162319 5.311027 3.930998 4.819032 4.977399 3.446470 3.857041 2.171459 3.392198 4.951401 1.092176 2.485403 2.145870 4.305439 0.000000 6.592085 7.755297 8.578635 8.110146 9.659201 7.934999 6.453619 8.764519 9.801782 8.676166 8.644016 5.378778 4.529533 5.917000 5.183616 5.813950 6.407107 4.205338 3.689490 3.624991 2.438143 4.574530 2.343989 4.483919 1.356233 2.738867 2.533902 0.000000 7.404717 8.499066 9.324855 8.815243 10.383747 8.710306 7.247863 9.521563 10.557661 9.303994 9.501669 6.198776 5.235232 6.633209 6.198168 6.659065 7.397539 5.079864 4.221368 4.787130 2.822922 4.867036 3.631087 5.738825 2.369839 2.546746 3.929778 1.397721 0.000000 7.189502 8.067317 8.950271 8.301437 9.982595 8.455447 6.904126 9.349349 10.344763 9.111617 9.455258 5.835574 4.839671 6.136744 5.998673 6.644865 7.516065 5.141697 4.158354 5.037770 2.819219 4.668077 4.024593 6.034739 2.713845 2.342805 4.458543 2.081471 1.105180 0.000000 8.394065 9.409639 10.292190 9.663591 11.356351 9.715085 8.173860 10.556755 11.589957 10.372006 10.510580 7.039853 6.130838 7.401676 6.960777 7.665184 8.344255 6.068067 5.290420 5.623964 3.898633 5.962810 4.354378 6.494836 3.259083 3.634112 4.411172 2.011596 1.097388 1.789891 0.000000 7.585915 8.882461 9.582058 9.299656 10.625432 8.850594 7.605777 9.519045 10.578358 9.194108 9.476977 6.715392 5.700513 7.249922 6.771046 6.677356 7.421236 5.145893 4.159143 5.027211 2.819998 4.665332 4.010044 6.018779 2.710097 2.339624 4.433159 2.081014 1.104761 1.793133 1.789844 0.000000 2.272524 4.417525 4.107794 5.442057 4.918109 2.821082 3.487570 2.787610 3.870365 2.420382 2.737213 4.240450 3.974341 5.211315 4.557312 1.235425 2.001707 2.363167 2.871703 3.616412 4.261263 2.601652 4.790722 3.932407 5.062355 4.910591 5.748310 6.406698 7.068853 7.022115 8.124919 6.916258 0.000000 5.494934 5.329404 5.456484 5.564351 5.806317 5.546480 5.346327 6.126372 6.510925 5.565581 7.044202 5.789795 5.397694 5.776713 6.861234 6.144826 7.288437 6.392595 5.736264 7.595338 6.402649 4.915151 8.127592 8.295819 7.595350 6.198845 9.136411 8.503757 8.403439 7.622633 9.378539 8.399069 5.709531 0.000000 6.227094 5.924159 6.241589 6.008131 6.629225 6.408839 5.910904 7.105081 7.515404 6.586439 7.999055 6.124410 5.665523 5.977698 7.203306 6.864345 8.046927 6.903616 6.123785 8.015021 6.574349 5.373510 8.383923 8.778741 7.727603 6.245908 9.356808 8.493836 8.259674 7.382756 9.167262 8.306184 6.524278 1.092908 0.000000 6.009193 5.968430 5.866573 6.287937 6.083258 5.886448 6.045882 6.227564 6.522385 5.546584 7.171743 6.649566 6.279290 6.712271 7.699335 6.587453 7.678923 6.988763 6.351586 8.271315 7.106319 5.427980 8.881522 8.947766 8.362248 6.882671 9.920760 9.312540 9.194385 8.459829 10.192224 9.090056 5.975053 1.092867 1.877038 0.000000 4.264633 4.454766 4.632083 4.863184 5.186924 4.506670 4.213547 5.156716 5.715452 4.624080 5.977006 4.650257 4.191570 4.821499 5.681231 4.802316 5.973326 5.012981 4.404148 6.232635 5.176668 3.612138 6.815528 6.934812 6.358431 5.106977 7.838716 7.357145 7.391809 6.707611 8.411015 7.392217 4.423040 1.381827 2.109503 2.109026 0.000000 3.937032 3.939999 4.525448 4.194077 5.263489 4.503331 3.524666 5.474882 6.122782 5.170282 6.187684 3.569120 3.040898 3.621643 4.619012 4.549134 5.739351 4.440852 3.845902 5.455976 4.417287 3.360477 5.886520 6.185419 5.430964 4.427900 6.841651 6.353607 6.451236 5.713225 7.422746 6.635637 4.533607 2.418230 2.639852 3.396208 1.440731 0.000000 3.395130 3.917074 4.522617 4.337583 5.408262 4.232081 3.132343 5.190810 5.991028 4.904879 5.739666 3.025894 2.278790 3.360608 3.967776 3.716376 4.927943 3.397354 2.757617 4.413312 3.375354 2.384289 4.836000 5.202500 4.396876 3.514651 5.822997 5.399749 5.602726 4.981487 6.614738 5.766102 3.796548 3.321032 3.610521 4.181945 2.089891 1.099903 0.000000 4.957031 4.846788 5.546354 4.935559 6.261634 5.586391 4.435753 6.573137 7.217145 6.244985 7.271002 4.205950 3.573762 4.094721 5.219979 5.477708 6.681349 5.130790 4.340410 6.030730 4.592721 3.904784 6.232440 6.843137 5.579772 4.388854 7.143908 6.304644 6.198416 5.328511 7.098174 6.421276 5.483488 2.604475 2.355015 3.653426 2.089296 1.099613 1.780632 0.000000 3.695895 3.119366 3.868447 3.192619 4.570206 4.146376 2.983126 5.294170 5.827628 5.191842 6.052819 3.090911 2.892599 2.911335 4.187220 4.661400 5.751782 4.713931 4.410594 5.602899 5.034071 4.097350 6.114977 6.184409 5.860166 5.207072 6.988712 6.795156 7.040340 6.308369 7.968937 7.353065 4.832770 2.878208 3.113770 3.858058 2.128006 1.110456 1.792308 1.787427 0.000000 3.472073 4.027360 3.821047 4.697530 4.325523 3.458267 3.812033 3.848021 4.406130 3.220809 4.692311 4.632283 4.332928 5.022520 5.562753 3.984701 5.044731 4.612252 4.300393 5.933219 5.382464 3.474078 6.768936 6.493695 6.539332 5.519716 7.806176 7.700816 7.924883 7.402455 8.992300 7.857585 3.414768 2.419020 3.397560 2.639194 1.442157 2.435613 2.645350 3.367375 2.823988 0.000000 4.321844 4.975744 4.562438 5.666669 4.897741 4.127690 4.825969 4.164002 4.615407 3.327981 5.008886 5.706108 5.383376 6.120247 6.604500 4.658091 5.636076 5.370270 5.000221 6.744890 6.086275 4.053211 7.596898 7.304906 7.318982 6.131031 8.657005 8.474552 8.620291 8.122530 9.698485 8.435671 3.846468 2.611011 3.657817 2.362526 2.089365 3.364684 3.605211 4.155417 3.838083 1.099771 0.000000 2.831299 3.974820 3.807881 4.788405 4.498018 3.101608 3.418687 3.463519 4.251405 2.830143 4.111770 4.181694 3.790999 4.786307 4.990723 3.002595 4.103412 3.604485 3.350067 4.967504 4.544751 2.546354 5.848387 5.542657 5.680442 4.799766 6.897853 6.902281 7.220822 6.819906 8.305265 7.117438 2.386257 3.329330 4.191531 3.621057 2.097165 2.642727 2.373505 3.615292 3.116950 1.100487 1.781579 0.000000 3.147982 3.263131 2.894912 3.924496 3.275119 2.803259 3.385725 3.300613 3.673346 2.904136 4.277622 4.435563 4.404292 4.736303 5.359221 4.056744 4.981372 4.922046 4.885297 6.154995 6.027236 4.221357 7.101500 6.560119 7.051779 6.297729 8.080938 8.248394 8.599447 8.076853 9.650399 8.630371 3.660998 2.864610 3.847601 3.092997 2.125936 2.831890 3.144060 3.839483 2.777491 1.110028 1.787782 1.790372 0.000000 C15H25BN3O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.99099999999999 AuxInfo=1/0/N:8,12,29,19,20,21,23,3,2,18,25,1,16,6,7,28;34,38,42,37/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;1.3/rA:45nC3C3C3HHNNCHHHCHHHB4HC3C3C3C3HC3HC3HHOCHHHHC3HHNCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s28;s29;s29;s29;s16;;s34;s34;s34;s37;s38;s38;s38;s37;s42;s42;s42;/rC:-1.5047,-1.3703,-.0655;-2.6247,-.9815,1.844;-3.539,-1.2962,.8949;-2.749,-.7254,2.8916;-4.6213,-1.365,.9451;-2.8331,-1.5333,-.265;-1.383,-1.0314,1.2391;-3.4174,-1.8819,-1.5447;-4.4848,-2.0886,-1.4027;-3.2877,-1.0567,-2.2582;-2.9145,-2.7681,-1.9514;-.1393,-.8163,1.9645;.5118,-.1247,1.4202;-.3846,-.3955,2.9473;.3998,-1.7632,2.0941;-.4203,-1.5942,-1.2448;-.4931,-2.8022,-1.5041;1.0767,-1.1244,-.8787;1.5083,.1903,-1.0904;2.0168,-1.987,-.2843;2.7707,.6528,-.6988;.8344,.8971,-1.5856;3.2776,-1.5601,.1143;1.744,-3.0347,-.122;3.6631,-.2269,-.0803;3.0431,1.6913,-.8916;3.994,-2.2429,.5762;4.9058,.11,.3458;5.3503,1.421,.1523;4.7162,2.1555,.6813;6.3674,1.4754,.5606;5.3825,1.6932,-.9179;-.8695,-.9672,-2.2099;-2.6437,4.0052,-.0361;-2.1807,4.7872,.571;-3.3239,4.3047,-.8374;-1.8856,2.8727,-.2641;-.9891,2.4407,.7777;-.2387,1.7504,.3651;-.4604,3.3072,1.2005;-1.5198,1.9259,1.6062;-2.473,1.8155,-1.0497;-2.9741,2.2403,-1.9317;-1.6954,1.1197,-1.3995;-3.2242,1.2346,-.475; 0.4500774 0.2044368 0.1663262 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= 1080 1080 1080 1080 1080 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -850.510125988561 -850.725233249762 -0.215107261201 -850.948114875156 -0.222881625395 -850.948452480546 -0.000337605390 -850.948527691100 -0.000075210553 -850.948539887574 -0.000012196474 -850.948541155320 -0.000001267746 -850.948541486609 -0.000000331289 -850.948541602295 -0.000000115685 -850.948541632530 -0.000000030236 -850.948541636900 -0.000000004369 -850.948541637543 -0.000000000643 -850.948541637655 -0.000000000113 -850.948541637675 -0.000000000020 -850.948541638 14 0.7545 8.461184477169e+02 -5.121736518740e+03 1.852177072166e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570442304 LenY= 1569242184 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. 0.7545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C H H N N C H H H C H H H B H C C C C H C H C H H O C H H H H C H H N C H H H C H H H 13 13 13 1 1 14 14 13 1 1 1 13 1 1 1 11 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 1 13 1 1 14 13 1 1 1 13 1 1 1 -0.00000 0.00020 0.00019 0.00002 0.00001 0.00014 0.00001 0.00005 0.00000 0.00001 0.00001 0.00004 0.00000 0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.09177 -0.00615 -0.00617 0.04196 0.00207 0.00039 0.00147 0.00569 0.00187 0.00157 0.00034 0.00565 -0.00260 0.22130 0.20925 0.08188 0.02795 0.04536 0.00350 0.05923 0.00151 0.02707 0.03324 0.04740 0.00903 0.05972 0.07573 0.00513 -0.00027 0.01346 -0.03323 0.00042 0.00429 0.01194 0.00008 0.00150 -0.00019 0.00138 -0.00057 0.00023 0.00007 0.00002 0.00000 0.00002 -0.02601 103.16326 -27.48363 -27.59513 13.55677 2.32265 1.75288 6.59106 25.42830 2.09917 7.04003 1.50787 25.27708 -0.00093 0.07897 0.07467 0.02922 0.00997 0.01619 0.00125 0.02113 0.00054 0.00966 0.01186 0.01691 0.00322 0.02131 0.02702 0.00183 -0.00009 0.00480 -0.01186 0.00015 0.00153 0.00426 0.00003 0.00053 -0.00007 0.00049 -0.00020 0.00008 0.00003 0.00001 0.00000 0.00001 -0.00928 36.81122 -9.80684 -9.84663 4.83739 0.82878 0.62547 2.35185 9.07345 0.74903 2.51206 0.53805 9.01949 -0.00087 0.07382 0.06980 0.02731 0.00932 0.01513 0.00117 0.01976 0.00050 0.00903 0.01109 0.01581 0.00301 0.01992 0.02526 0.00171 -0.00009 0.00449 -0.01108 0.00014 0.00143 0.00398 0.00003 0.00050 -0.00006 0.00046 -0.00019 0.00008 0.00002 0.00001 0.00000 0.00001 -0.00868 34.41156 -9.16755 -9.20475 4.52205 0.77475 0.58470 2.19854 8.48197 0.70021 2.34830 0.50297 8.43153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2024-09-30T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-850.9485416 S2=0.754541 S2-1=0. S2A=0.750012 RMSD=7.535e-09 Dipole=1.5877888,0.0411269,-1.3907469 Quadrupole=4.8942189,-4.248234,-0.6459848,-15.2805761,1.2825238,3.2519959 PG=C01 [X(C15H25B1N3O1)] 0 1.3625733512 -1.570257923 -0.0437050225 0 2.526136173 -1.1354077498 -1.9167967557 0 3.3991970819 -1.6190568821 -1.0006111887 0 2.6810205642 -0.8054056059 -2.9393911539 0 4.4694692058 -1.7913454965 -1.0597311808 0 2.6668903905 -1.8815916343 0.1372712019 0 1.2823336765 -1.1117933229 -1.314535365 0 3.2064482411 -2.3938170658 1.3809967536 0 4.2486530277 -2.6935337344 1.2187177111 0 3.1560286006 -1.6231199668 2.1621926705 0 2.6153724429 -3.2565648277 1.7128043543 0 0.0703473849 -0.7128232916 -2.0153146209 0 -0.5113438751 -0.0081389041 -1.4124425606 0 0.3617623964 -0.2370764086 -2.9596274617 0 -0.5599603321 -1.5867640836 -2.2229893913 0 0.254796035 -1.7835571041 1.1157195637 0 0.2050991967 -3.0102838521 1.2715875133 0 -1.1858114988 -1.1370746909 0.7952939859 0 -1.4849561209 0.1915396784 1.1188981715 0 -2.2041479551 -1.8479181851 0.1329218021 0 -2.6926737071 0.8094318874 0.7717229954 0 -0.7465072449 0.7830237338 1.670108154 0 -3.4137216757 -1.2649698395 -0.2242231729 0 -2.0364654819 -2.9002244261 -0.1183466748 0 -3.6651917291 0.0789029206 0.0837513319 0 -2.8609852606 1.8500051867 1.0525870853 0 -4.1923171514 -1.8311222215 -0.7400807639 0 -4.8656528654 0.5732556401 -0.3085190511 0 -5.1779483323 1.9010223253 -0.0033448959 0 -4.4707879888 2.6105243038 -0.4701999376 0 -6.1823330097 2.091161666 -0.4024938026 0 -5.188677043 2.0835888214 1.0861736355 0 0.7591232688 -1.2884622495 2.1290359933 0 3.033118151 3.6475172195 0.3786662214 0 2.653844197 4.5203995604 -0.1586181949 0 3.7354703196 3.8086054358 1.2003171488 0 2.1644101176 2.5812471504 0.5123118261 0 1.2348826121 2.3307415734 -0.5595707617 0 0.4170540506 1.686583321 -0.2046025024 0 0.7977154775 3.2784283138 -0.9058713575 0 1.7159606475 1.8373747266 -1.4303557781 0 2.6389272008 1.4079953833 1.2037807741 0 3.1751847978 1.7044996405 2.1170216202 0 1.7938195504 0.7664457383 1.4958062562 0 3.331498113 0.8055832394 0.5795948246