Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 29-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 56 57 310 (5D, 7F) def2SVP 99 99 C1[X(C11H20BN2O)] C1[X(C11H20BN2O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 186.94149999999996 0 2 AuxInfo=1/0/N:28,32,21,22,14,13,20,11,18,12,17;1,7,4,6/E:(1,2)(3,4)(5,6)(10,11);/CRV:5.3,6.3,8.3;1.3,3.3/rA:35nC3HHC3HOCHHHC3NC3C3HHNBHCCCHHHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;s12s13;s13;s14;s11s13;s11;s18;s18;s20;s20s21;s20;s21;s21;s22;s22;s12;s28;s28;s28;s17;s32;s32;s32;/rC:1.3014,-.4868,2.0614;.2246,-1.0923,1.3936;.7846,.7333,2.0669;2.1823,-.4564,1.1131;2.9687,.3152,1.295;2.6647,-1.5796,.5747;3.8343,-1.5013,-.2092;4.7061,-1.2083,.3977;4.0084,-2.4984,-.6054;3.7174,-.7986,-1.0486;-1.1464,-.077,-.3312;-2.4132,.1975,.3774;-2.574,-1.93,-.2812;-3.2285,-.9168,.3342;-2.9108,-2.9477,-.4798;-4.226,-.8991,.762;-1.311,-1.5061,-.6491;-.1583,.837,-.8554;.9932,.1664,-1.1693;.3014,2.2022,-.0956;1.6542,2.83,-.3381;.5336,3.1705,-1.2589;-.2841,2.6327,.7223;2.4507,2.1784,-.7202;2.001,3.6022,.3516;.0875,4.163,-1.1958;.5264,2.7325,-2.261;-2.7245,1.4661,.8972;-2.1252,1.7292,1.7981;-2.5508,2.2716,.1542;-3.7775,1.5031,1.1895;-.3076,-2.2395,-1.3058;-.0853,-1.8444,-2.3245;.6501,-2.246,-.753;-.623,-3.2863,-1.4171; /usr/local/CompChem/Gaussian/g16/g16 Output=67_a_OlefOMe.log chk=67_a_OlefOMe.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 12 1 1 12 1 16 12 1 1 1 12 14 12 12 1 1 14 11 1 12 12 12 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 1 1 1 0 2 0 0 1 1 2 3 1 0 0 0 1 1 1 1 1 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 4 4 6 6 7 7 7 11 11 11 12 12 13 13 13 14 17 18 18 20 20 20 21 21 21 22 22 28 28 28 32 32 32 2 3 4 11 34 23 5 6 7 34 8 9 10 12 17 18 14 28 14 15 17 16 32 19 20 21 22 23 22 24 25 26 27 29 30 31 33 34 35 1.4043 1.3251 1.2946 2.4261 2.4739 2.5608 1.1167 1.3358 1.4102 2.5031 1.102 1.0869 1.101 1.4773 1.4733 1.4444 1.3814 1.4058 1.3541 1.0902 1.3822 1.0855 1.4057 1.369 1.6286 1.5109 1.5312 1.0941 1.4897 1.0977 1.0919 1.09 1.0937 1.1135 1.1095 1.0935 1.115 1.1058 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 11 1 1 1 5 4 4 7 6 6 6 8 8 9 2 2 2 12 12 17 11 11 14 14 14 15 12 12 13 11 11 13 11 11 19 18 18 18 21 22 20 20 22 22 24 20 20 21 21 26 3 12 12 12 29 29 30 17 17 17 33 33 34 2 2 6 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 20 20 20 20 20 21 21 21 21 21 22 22 22 22 22 23 28 28 28 28 28 28 32 32 32 32 32 32 34 34 34 3 4 4 11 34 34 23 5 6 6 7 34 34 8 9 10 9 10 10 12 17 18 17 18 18 14 28 28 15 17 17 13 16 16 13 32 32 19 20 20 21 22 23 23 23 24 25 24 25 25 26 27 26 27 27 20 29 30 31 30 31 31 33 34 35 34 35 35 6 32 32 95.7377 100.5771 104.292 126.2204 118.8026 71.0603 147.5147 112.088 121.4175 113.1011 118.4863 98.4508 112.7984 111.3951 106.5325 111.7868 108.5415 109.5204 108.946 102.7852 79.0803 97.8321 100.8282 130.0258 127.7306 109.9527 122.3338 127.5043 129.1987 109.4582 121.3372 109.4264 121.1188 129.4521 110.0111 121.8101 128.0731 110.4024 123.6569 106.2715 121.7428 102.621 121.8376 115.8257 113.5991 117.318 118.4764 117.7996 117.8829 114.151 118.0205 116.2239 118.7003 118.6665 114.5164 82.9597 113.1538 111.8935 110.039 106.6137 107.0991 107.7659 112.6004 112.812 109.8406 106.6264 107.5924 107.0731 63.5139 106.3875 163.8739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 3 3 4 4 2 4 2 2 3 3 1 1 1 34 34 34 1 1 11 11 1 1 1 5 5 4 4 4 34 34 34 4 4 7 7 2 2 17 17 18 18 2 2 12 12 18 18 2 2 12 12 17 17 11 11 28 28 11 11 11 14 14 14 15 15 17 17 14 14 15 15 11 11 11 13 13 13 11 11 11 19 19 19 18 18 23 23 18 18 23 23 18 21 22 24 24 25 25 17 17 33 33 35 35 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 32 32 32 32 32 32 2 2 2 2 3 3 4 4 4 4 11 11 11 11 11 11 34 34 34 34 23 6 6 6 6 7 7 7 7 7 7 34 34 34 34 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 28 28 28 28 28 28 14 14 14 14 17 17 17 17 32 32 32 32 32 32 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 22 22 22 22 34 34 34 34 34 34 11 34 11 34 23 23 5 6 5 6 12 17 18 12 17 18 6 32 6 32 20 7 34 7 34 8 9 10 8 9 10 2 32 2 32 14 28 14 28 14 28 13 32 13 32 13 32 19 20 19 20 19 20 13 16 13 16 29 30 31 29 30 31 12 16 12 16 11 32 11 32 33 34 35 33 34 35 21 22 23 21 22 23 24 25 24 25 26 27 26 27 3 3 3 26 27 26 27 2 6 2 6 2 6 34.4557 121.2214 -71.2774 15.4883 -51.2934 51.1792 158.3214 -63.6006 59.5483 -162.3736 -106.1329 155.1003 28.0464 141.5304 42.7635 -84.2903 11.2351 -155.2281 132.8524 -33.6107 -27.9864 -164.8979 73.3445 -27.2009 -148.9585 65.9198 -175.8801 -56.974 -179.9091 -61.709 57.1971 -33.4757 20.4736 -159.3138 -105.3645 -86.4095 98.4835 -5.2896 179.6034 161.6858 -13.4212 106.5991 -76.8561 5.4968 -177.9585 -161.8996 14.6452 52.5333 -74.825 166.5648 39.2065 -29.6883 -157.0465 3.3557 -177.1846 178.1434 -2.3969 -72.0148 48.4488 168.225 113.7856 -125.7508 -5.9746 179.456 0.055 0.3466 -179.0544 -3.9278 179.8025 176.8803 0.6106 -61.7416 59.0098 178.3746 114.1331 -125.1155 -5.7506 155.0901 -144.1611 -15.7034 25.9931 86.7419 -144.8004 -22.7909 -166.311 148.524 5.004 131.6176 -10.2068 -1.8332 -143.6576 76.6732 -94.6328 -159.8267 -144.7501 2.2307 -1.4067 145.5741 5.1038 -43.8588 129.2082 80.2456 -115.8508 -164.8134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 325 A 310 A 515 325 1001.2295805898 35 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 97 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00056 0.00072 0.00102 0.00193 0.00260 0.00325 0.00444 0.00553 0.00685 0.00876 0.01066 0.01222 0.01312 0.01452 0.01766 0.01814 0.02029 0.02217 0.02249 0.02369 0.02430 0.02881 0.02983 0.03124 0.03208 0.03342 0.03465 0.03630 0.03955 0.04693 0.05375 0.06531 0.07677 0.07692 0.07899 0.08091 0.08190 0.08587 0.09040 0.09695 0.10265 0.10708 0.10989 0.11972 0.14386 0.15233 0.15416 0.15920 0.15963 0.15982 0.16014 0.16044 0.16054 0.16131 0.16156 0.16241 0.16424 0.16541 0.17203 0.17552 0.18369 0.21216 0.22742 0.23467 0.23895 0.27318 0.27703 0.28466 0.29427 0.30912 0.31510 0.31919 0.32195 0.32392 0.32599 0.33056 0.33468 0.33854 0.33894 0.34091 0.34394 0.34439 0.34555 0.34636 0.34819 0.34841 0.35223 0.35363 0.36898 0.42196 0.43007 0.44494 0.45102 0.45715 0.49261 0.53049 0.54798 0.61600 -2.20461673e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D97 D98 D99 D100 D101 D102 D103 D104 2.06351 2.05925 2.52025 9.42536 6.59519 12.63424 2.07725 2.54495 2.66214 4.74327 2.08573 2.07261 2.08571 2.62662 2.62482 2.85390 2.60945 2.71915 2.56105 2.05186 2.59631 2.05234 2.72519 2.29880 2.97378 2.87952 2.87509 2.06645 2.81835 2.06706 2.06691 2.06658 2.06616 2.08059 2.07957 2.07366 2.07852 2.07922 2.07302 2.08277 2.11361 2.08674 0.72149 1.29319 0.57999 1.25474 2.12575 2.14252 2.01400 2.02812 1.59180 1.95488 1.93936 1.87084 1.94385 1.90187 1.91365 1.89283 1.73255 0.85801 1.94817 1.81452 2.28542 2.18321 1.92493 2.18090 2.17684 2.27105 1.88080 2.13123 1.87598 2.13230 2.27490 1.92854 2.16917 2.18234 2.01970 2.24326 2.01989 2.06337 2.06643 2.10438 1.96858 1.97141 2.05213 2.06100 2.06124 2.06217 1.99264 2.05943 2.04986 2.06153 2.06365 1.99281 1.39223 1.94067 1.93316 1.90276 1.89228 1.89594 1.89821 1.93123 1.92342 1.89821 1.90012 1.90708 1.90352 0.85165 1.92272 2.46305 2.14899 2.26830 -0.98071 -0.86140 -2.83797 0.29191 3.14019 0.04663 0.01052 -3.08304 -0.46992 -2.22388 1.99385 2.88210 1.12814 -0.93731 1.18392 -1.28276 1.32787 -1.13881 0.52072 -2.83655 1.43350 0.35023 -1.66290 1.21023 -2.99666 -0.92880 3.00708 -1.19981 0.86805 -0.91899 0.28781 -2.99596 -1.78916 -0.87382 2.30082 -0.00038 -3.10893 -3.13374 0.04090 1.57217 -1.48792 -0.00305 -3.06314 3.13094 0.07086 0.98432 -2.12760 -3.11760 0.05366 0.03376 -3.07817 0.00366 -3.13450 3.11230 -0.02586 -1.13146 0.97384 3.06187 2.04784 -2.13004 -0.04201 3.12039 -0.02501 -0.00544 3.13234 0.00540 3.06474 -3.12196 -0.06262 -1.07759 1.02488 3.11069 2.15728 -2.02344 0.06237 2.55726 -2.54610 0.01153 -0.55466 0.62516 -3.10039 -0.01111 -2.51306 2.57879 0.07684 2.51735 0.02114 -0.08264 -2.57885 0.53055 -2.04489 3.11745 -2.51929 0.00270 -0.00059 2.52140 1.26534 0.41882 -2.89677 2.53989 -0.81725 -1.66377 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00001 -0.00003 -0.00002 -0.00005 -0.00005 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00004 -0.00006 -0.00000 -0.00003 -0.00002 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00000 -0.00003 -0.00004 -0.00003 0.00003 0.00003 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00006 -0.00006 -0.00007 -0.00007 -0.00006 -0.00006 2.06352 2.05925 2.52025 9.42520 6.59524 12.63393 2.07725 2.54495 2.66213 4.74345 2.08573 2.07261 2.08571 2.62662 2.62482 2.85391 2.60945 2.71915 2.56106 2.05186 2.59630 2.05234 2.72519 2.29880 2.97378 2.87952 2.87510 2.06645 2.81835 2.06706 2.06691 2.06658 2.06616 2.08059 2.07957 2.07366 2.07852 2.07922 2.07302 2.08277 2.11362 2.08674 0.72147 1.29318 0.58001 1.25476 2.12575 2.14253 2.01400 2.02813 1.59177 1.95491 1.93936 1.87084 1.94385 1.90187 1.91364 1.89283 1.73254 0.85804 1.94816 1.81452 2.28543 2.18321 1.92494 2.18090 2.17684 2.27104 1.88080 2.13124 1.87597 2.13230 2.27491 1.92854 2.16916 2.18235 2.01969 2.24326 2.01989 2.06337 2.06643 2.10438 1.96858 1.97140 2.05213 2.06100 2.06124 2.06217 1.99264 2.05942 2.04986 2.06153 2.06365 1.99281 1.39224 1.94067 1.93316 1.90276 1.89228 1.89594 1.89821 1.93123 1.92342 1.89822 1.90012 1.90708 1.90353 0.85165 1.92272 2.46304 2.14897 2.26828 -0.98076 -0.86144 -2.83799 0.29192 3.14022 0.04666 0.01053 -3.08304 -0.46995 -2.22392 1.99382 2.88208 1.12811 -0.93734 1.18391 -1.28276 1.32787 -1.13880 0.52073 -2.83655 1.43347 0.35022 -1.66294 1.21026 -2.99664 -0.92877 3.00711 -1.19979 0.86808 -0.91898 0.28783 -2.99596 -1.78916 -0.87385 2.30076 -0.00038 -3.10896 -3.13375 0.04086 1.57217 -1.48795 -0.00304 -3.06315 3.13097 0.07085 0.98434 -2.12758 -3.11760 0.05365 0.03374 -3.07819 0.00365 -3.13449 3.11232 -0.02583 -1.13144 0.97386 3.06189 2.04784 -2.13005 -0.04201 3.12038 -0.02504 -0.00543 3.13234 0.00539 3.06475 -3.12196 -0.06259 -1.07759 1.02487 3.11069 2.15725 -2.02348 0.06234 2.55728 -2.54608 0.01154 -0.55464 0.62518 -3.10039 -0.01112 -2.51307 2.57880 0.07684 2.51735 0.02113 -0.08263 -2.57885 0.53055 -2.04491 3.11743 -2.51929 0.00270 -0.00060 2.52139 1.26528 0.41876 -2.89684 2.53982 -0.81731 -1.66384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000244 0.000053 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.521181e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 4 4 6 6 7 7 7 11 11 11 12 12 13 13 13 14 17 18 18 20 20 20 21 21 21 22 22 28 28 28 32 32 32 2 3 4 11 34 23 5 6 7 34 8 9 10 12 17 18 14 28 14 15 17 16 32 19 20 21 22 23 22 24 25 26 27 29 30 31 33 34 35 1.092 1.0897 1.3337 4.9877 3.49 6.6858 1.0992 1.3467 1.4087 2.51 1.1037 1.0968 1.1037 1.3899 1.389 1.5102 1.3809 1.4389 1.3553 1.0858 1.3739 1.0861 1.4421 1.2165 1.5737 1.5238 1.5214 1.0935 1.4914 1.0938 1.0938 1.0936 1.0934 1.101 1.1005 1.0973 1.0999 1.1003 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 11 1 1 1 5 4 4 7 6 6 6 8 8 9 2 2 2 12 12 17 11 11 14 14 14 15 12 12 13 11 11 13 11 11 19 18 18 18 21 22 20 20 22 22 24 20 20 21 21 26 3 12 12 12 29 29 30 17 17 17 33 33 34 2 2 6 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 20 20 20 20 20 21 21 21 21 21 22 22 22 22 22 23 28 28 28 28 28 28 32 32 32 32 32 32 34 34 34 3 4 4 11 34 34 23 5 6 6 7 34 34 8 9 10 9 10 10 12 17 18 17 18 18 14 28 28 15 17 17 13 16 16 13 32 32 19 20 20 21 22 23 23 23 24 25 24 25 25 26 27 26 27 27 20 29 30 31 30 31 31 33 34 35 34 35 35 6 32 32 119.3339 121.1011 119.5615 41.3384 74.0944 33.2312 71.8914 121.7968 122.7572 115.3938 116.2027 91.2032 112.0061 111.117 107.191 111.3746 108.9691 109.6438 108.4509 99.2679 49.1601 111.6219 103.9642 130.9451 125.089 110.2906 124.9563 124.7238 130.1214 107.7617 122.1108 107.4855 122.1718 130.3424 110.497 124.2841 125.0388 115.7201 128.5292 115.731 118.2223 118.398 120.5719 112.7911 112.9533 117.5783 118.0863 118.1005 118.1536 114.1698 117.9964 117.4483 118.117 118.2382 114.1797 79.7692 111.1924 110.7619 109.0203 108.4197 108.6294 108.7595 110.6516 110.204 108.7596 108.8689 109.2678 109.0637 48.7962 110.1636 141.1225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 3 3 4 4 2 4 2 2 3 3 1 1 1 34 34 34 1 1 11 11 1 1 1 5 5 4 4 4 34 34 34 4 4 7 7 2 2 17 17 18 18 2 2 12 12 18 18 2 2 12 12 17 17 11 11 28 28 11 11 11 14 14 14 15 15 17 17 14 14 15 15 11 11 11 13 13 13 11 11 11 19 19 19 18 18 23 23 18 18 23 23 18 21 22 24 24 25 25 17 17 33 33 35 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 32 32 32 32 32 2 2 2 2 3 3 4 4 4 4 11 11 11 11 11 11 34 34 34 34 23 6 6 6 6 7 7 7 7 7 7 34 34 34 34 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 28 28 28 28 28 28 14 14 14 14 17 17 17 17 32 32 32 32 32 32 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 22 22 22 22 34 34 34 34 34 11 34 11 34 23 23 5 6 5 6 12 17 18 12 17 18 6 32 6 32 20 7 34 7 34 8 9 10 8 9 10 2 32 2 32 14 28 14 28 14 28 13 32 13 32 13 32 19 20 19 20 19 20 13 16 13 16 29 30 31 29 30 31 12 16 12 16 11 32 11 32 33 34 35 33 34 35 21 22 23 21 22 23 24 25 24 25 26 27 26 27 3 3 3 26 27 26 27 2 6 2 6 2 123.1283 129.9643 -56.1903 -49.3543 -162.6039 16.7253 179.9196 2.6717 0.6025 -176.6453 -26.9245 -127.4189 114.2393 165.1323 64.6379 -53.704 67.8334 -73.4969 76.0815 -65.2489 29.8352 -162.5225 82.1337 20.0667 -95.2772 69.3413 -171.696 -53.2162 172.2932 -68.7442 49.7356 -52.6541 16.4904 -171.656 -102.5115 -50.066 131.8273 -0.0218 -178.1286 -179.55 2.3432 90.0785 -85.2517 -0.1746 -175.5048 179.3899 4.0597 56.3975 -121.9025 -178.6254 3.0745 1.9341 -176.3659 0.2097 -179.5937 178.3219 -1.4815 -64.8281 55.7969 175.4323 117.3325 -122.0425 -2.4071 178.7853 -1.4331 -0.3118 179.4699 0.3095 175.5969 -178.8753 -3.588 -61.7414 58.7211 178.2295 123.6028 -115.9346 3.5737 146.52 -145.8809 0.6607 -31.7799 35.8192 -177.6392 -0.6364 -143.9876 147.7536 4.4024 144.2336 1.2112 -4.7351 -147.7574 30.3985 -117.1634 178.6166 -144.3445 0.1547 -0.0339 144.4654 72.4984 23.9963 -165.9729 145.525 -46.8251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0281752680 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.94149999999996 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5.929573 4.978586 4.811196 5.328769 7.031972 6.670624 8.057339 7.400863 6.039614 3.572687 3.982633 2.252275 2.226548 1.093588 2.462926 3.119984 2.522864 0.000000 7.718952 8.253756 8.259027 6.584557 6.208486 6.046553 5.339080 6.134160 5.118387 4.510338 4.204184 5.138498 6.347469 6.343563 7.263234 7.251080 5.153648 2.804673 2.676625 2.245831 2.227731 1.093363 3.101568 2.523942 3.121573 1.835997 0.000000 5.514176 6.517034 5.338311 4.754047 3.791068 5.399764 5.242190 5.664625 6.022904 4.285752 2.508836 1.438914 3.595249 2.498169 4.626054 2.791355 3.589655 3.204661 4.392194 3.286756 4.669023 4.603162 2.674828 5.314763 5.001061 4.896038 5.214129 0.000000 5.395478 6.420936 5.308830 4.482194 3.434827 5.052222 4.682272 4.943217 5.501704 3.718168 2.879412 2.104303 4.207158 3.208501 5.238768 3.521991 4.053413 3.257167 4.445841 3.032942 4.185918 4.422496 2.289026 4.848970 4.331518 4.711782 5.189921 1.101002 0.000000 6.410106 7.363745 6.313424 5.580754 4.671213 6.054153 5.776358 6.278422 6.418190 4.738553 2.816267 2.098602 4.197338 3.229146 5.239667 3.574616 4.004283 3.163238 4.334347 2.982302 4.425197 4.041236 2.327051 5.195373 4.788585 4.174395 4.633329 1.100463 1.785750 0.000000 5.887200 6.925459 5.510904 5.311338 4.331437 6.140715 6.092734 6.424066 6.949796 5.203317 3.384277 2.074561 3.888841 2.585347 4.799892 2.421116 4.235120 4.266425 5.431137 4.367805 5.728683 5.645981 3.675043 6.392381 5.984188 5.849061 6.264013 1.097336 1.785565 1.786581 0.000000 3.781343 4.004773 4.268424 3.468678 3.765883 3.436689 4.211934 5.221233 4.444369 4.011052 2.503127 3.588722 2.498477 3.597028 2.792029 4.628495 1.442110 3.070999 2.716281 4.640484 5.466389 5.534074 5.303157 5.146300 6.409913 6.507241 5.265984 4.938151 5.293223 5.257944 5.655594 0.000000 4.861992 5.050036 5.362196 4.445513 4.665565 4.230488 4.788885 5.860294 4.834855 4.490941 2.843031 4.045309 3.234892 4.228023 3.568138 5.270340 2.099600 3.050089 2.451169 4.564745 5.353086 5.185722 5.340635 5.032251 6.382260 6.143946 4.725369 5.291074 5.711478 5.388730 6.077753 1.099906 0.000000 3.359144 3.490027 4.088040 2.873309 3.352905 2.510032 3.306769 4.332444 3.448589 3.309256 2.817146 3.983220 3.188177 4.158876 3.522479 5.192070 2.094346 3.056157 2.540684 4.524920 5.087209 5.423009 5.257794 4.600678 5.982281 6.461900 5.208514 5.233650 5.365028 5.620677 6.028016 1.100278 1.789742 0.000000 3.742312 3.774094 4.133559 3.817073 4.272269 3.937799 4.950921 5.896491 5.209381 4.894805 3.379597 4.236513 2.586021 3.890688 2.421603 4.802615 2.073789 4.141296 3.804176 5.711675 6.553770 6.622858 6.321797 6.207254 7.482086 7.584130 6.328771 5.655837 6.078071 6.053655 6.233958 1.096993 1.791507 1.789543 0.000000 C11H20BN2O(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 0 186.94149999999996 AuxInfo=1/0/N:28,32,21,22,14,13,20,11,18,12,17;1,7,4,6/E:(1,2)(3,4)(5,6)(10,11);/CRV:5.3,6.3,8.3;1.3,3.3/rA:35nC3HHC3HOCHHHC3NC3C3HHNBHCCCHHHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;s12s13;s13;s14;s11s13;s11;s18;s18;s20;s20s21;s20;s21;s21;s22;s22;s12;s28;s28;s28;s17;s32;s32;s32;/rC:-3.2935,-1.2854,.7158;-3.9059,-1.9519,.105;-3.7642,-.4442,1.2242;-1.9793,-1.4763,.8381;-1.3518,-.8118,1.4488;-1.3213,-2.4541,.1865;-.045,-2.7833,.6837;-.1171,-3.2799,1.6667;.4133,-3.4758,-.0328;.5976,-1.8897,.7657;.1188,.95,-.4023;-.1484,1.8798,.5957;-1.9965,1.7492,-.6024;-1.4351,2.3641,.4669;-2.9949,1.8428,-1.0188;-1.8435,3.1081,1.1446;-1.0603,.8961,-1.1345;1.3582,.1369,-.6914;1.2992,-.5866,-1.6675;2.7025,.0754,.1243;3.4599,-1.2462,.1667;4.0043,-.1158,-.6396;2.8264,.6641,1.0375;3.0247,-2.0965,-.3663;3.9756,-1.5147,1.0931;4.8964,.3979,-.2703;3.9442,-.1815,-1.7293;.7934,2.3106,1.5947;1.0733,1.4807,2.2619;1.708,2.7029,1.1251;.3369,3.1061,2.1971;-1.2951,-.0112,-2.2306;-.5801,.1723,-3.0461;-1.1884,-1.0525,-1.8915;-2.3156,.1416,-2.6027; 0.6575804 0.4601236 0.3455078 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= 325 325 325 325 325 MxSgAt= 35 MxSgA2= 35. 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= 325 325 325 325 325 MxSgAt= 35 MxSgA2= 35. 1 0.7604 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 C H H C H O C H H H C N C C H H N B H C C C H H H H H C H H H C H H H 13 1 1 13 1 17 13 1 1 1 13 14 13 13 1 1 14 11 1 13 13 13 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.00117 0.00048 -0.00001 0.00144 0.00004 0.00063 -0.00005 -0.00001 0.00000 -0.00000 0.01632 0.07074 -0.00258 -0.00245 -0.00061 -0.00068 0.07303 0.13205 -0.00496 -0.01992 0.00459 0.04033 0.00026 -0.00003 0.00057 0.00049 0.00013 -0.01048 0.00485 0.00361 0.00025 -0.01115 0.00496 0.00365 0.00013 -1.32087 2.12411 -0.06357 1.62261 0.19327 -0.38026 -0.05775 -0.02239 0.00336 -0.01395 18.34354 22.85585 -2.90005 -2.75677 -2.71870 -3.04078 23.59658 189.40195 -22.16509 -22.39272 5.15672 45.33761 1.14395 -0.14952 2.56453 2.18757 0.55950 -11.78211 21.66375 16.12889 1.11557 -12.53505 22.18590 16.32735 0.59050 -0.47132 0.75793 -0.02268 0.57899 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-0.004147858 0.001415301 0.014006510 0.002643101 0.001410323 -0.000608531 0.000388955 -0.000725638 0.001345908 0.000946120 -0.001544746 0.000049280 0.001692582 0.000792098 0.003867497 -0.001723160 0.001265429 0.002007837 -0.000741004 -0.002701940 0.027369441 0.011954385 -0.002426681 -0.004571237 -0.005583779 -0.001015365 -0.005070596 0.001420411 -0.003944059 -0.000660246 0.000430912 0.020730327 -0.018058395 -0.020255422 -0.003661955 -0.000969366 0.007045191 -0.003993726 0.002707455 0.001475552 -0.001766931 0.000058017 0.000343517 0.196066198 0.032823709 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7590 0.7568 0.7566 0.7564 0.7564 0.7567 0.7567 0.7566 0.7565 0.7564 0.7564 0.7564 0.7565 0.7564 0.7564 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7566 0.7565 0.7566 0.7565 0.7565 0.7566 0.7565 0.7566 0.7565 0.7566 0.7567 0.7567 0.7566 0.7567 0.7566 0.7567 0.7567 0.7568 0.7569 0.7570 0.7570 0.7570 0.7570 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7569 0.7570 0.7569 0.7570 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 open 1 1 1 -640.035828548711 -640.035829711405 -0.000001162694 -640.035829770469 -0.000000059064 -640.035829771990 -0.000000001522 -640.035829772807 -0.000000000816 -640.035829772840 -0.000000000033 -640.035829772849 -0.000000000009 -640.035829773 7 0.7569 6.327669984677e+02 -3.512611021474e+03 1.225231768110e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572644384 LenY= 1572538318 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. 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-0.0678 0.5535 -0.5551 -0.007 0.8317 0.0525 0.9977 0.0434 -0.0024 -0.0016 0.004 -1.305 -0.85 2.155 -0.466 -0.303 0.769 -0.435 -0.283 0.719 9 H 1 -0.5416 0.442 0.7151 0.817 0.0763 0.5716 0.1981 0.8937 -0.4024 -0.0085 -0.0071 0.0156 -4.524 -3.786 8.309 -1.614 -1.351 2.965 -1.509 -1.263 2.772 10 H 1 0.5818 0.3352 0.741 0.7424 -0.591 -0.3156 0.3322 0.7337 -0.5927 -0.0833 -0.0738 0.1571 -11.174 -9.907 21.082 -3.987 -3.535 7.522 -3.727 -3.305 7.032 11 C 13 0.8922 -0.0253 0.4509 -0.3079 0.6961 0.6485 0.3303 0.7175 -0.6133 -0.2391 -0.2318 0.4708 -9.22 -8.939 18.159 -3.29 -3.19 6.479 -3.075 -2.982 6.057 12 N 14 0.3897 0.4573 0.7994 0.8453 -0.5222 -0.1133 0.3656 0.7198 -0.5901 -0.0084 3.0E-4 0.0081 -1.129 0.041 1.087 -0.403 0.015 0.388 -0.376 0.014 0.363 13 C 13 0.4965 0.3812 0.7799 0.7933 -0.5639 -0.2295 0.3523 0.7326 -0.5824 -0.026 -0.0164 0.0424 -3.484 -2.2 5.684 -1.243 -0.785 2.028 -1.162 -0.734 1.896 14 C 13 0.3124 0.7039 -0.6379 -0.0772 0.6881 0.7215 0.9468 -0.1762 0.2693 -0.0033 -0.0026 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1.846 21 C 13 0.4081 0.7895 -0.4584 0.3509 0.3279 0.8771 0.8428 -0.5188 -0.1432 -0.023 -0.0222 0.0452 -3.087 -2.982 6.069 -1.101 -1.064 2.165 -1.03 -0.995 2.024 22 C 13 0.3719 0.7499 -0.5471 -0.4555 0.661 0.5963 0.8088 0.0275 0.5874 -0.004 -0.0025 0.0065 -2.13 -1.328 3.458 -0.76 -0.474 1.234 -0.71 -0.443 1.154 23 H 1 -0.3533 -0.3451 0.8695 0.7849 0.3964 0.4762 -0.509 0.8507 0.1308 -0.0047 -0.0011 0.0058 -2.505 -0.608 3.113 -0.894 -0.217 1.111 -0.836 -0.203 1.038 24 H 1 0.563 0.825 -0.0498 -0.4763 0.3731 0.7962 0.6754 -0.4245 0.603 -0.0036 -0.0016 0.0052 -1.916 -0.857 2.772 -0.684 -0.306 0.989 -0.639 -0.286 0.925 25 H 1 -0.0806 -0.4436 0.8926 -0.2427 0.8773 0.414 0.9667 0.1833 0.1783 -0.0038 -0.0017 0.0055 -2.045 -0.899 2.943 -0.73 -0.321 1.05 -0.682 -0.3 0.982 26 H 1 0.2735 0.9575 -0.0917 0.586 -0.0903 0.8053 0.7628 -0.2739 -0.5858 -0.005 -0.0011 0.0061 -2.679 -0.6 3.279 -0.956 -0.214 1.17 -0.894 -0.2 1.094 27 H 1 0.3378 0.7405 -0.581 0.8423 -0.5133 -0.1644 0.4199 0.4339 0.7971 -0.0063 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3.02337 3.02751 3.04194 3.04638 3.05857 3.06629 3.07086 3.14818 3.16226 3.17998 3.20880 3.22935 3.23770 3.28201 3.44680 3.49763 3.51806 3.60985 3.71814 2-A. -6.30042632e-01 9.15015011e-01 6.52957687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6014 2.3257 1.6597 3.2754 -95.0256 -88.7669 -87.8718 -5.1841 6.5356 4.3792 -4.4709 1.7879 2.6830 -5.1841 6.5356 4.3792 -38.7664 5.2737 0.5973 0.6985 21.8042 -1.6329 -8.2522 4.8144 19.3669 -2.2830 -2657.3342 -1546.7782 -670.8506 6.4468 79.1018 -34.6916 48.4611 35.3282 17.8438 -714.4596 -547.7248 -363.6750 14.5702 9.7206 -7.8684 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -640.0358298 0.756906 0. 0.750037 4.165E-9 1.117E-6 2.3071008,0.5408757,-2.8479765,1.8098419,-3.3831818,5.9898985 C01 [X(C11H20B1N2O1)] -0.9779969 -0.1194262 0.8305536 -0.000002804 -0.000000970 -0.000002010 -0.000000388 -0.000002136 0.000000677 0.000000259 -0.000000438 -0.000001618 0.000000674 -0.000001481 -0.000001455 -0.000000138 -0.000000405 0.000000493 -0.000001408 0.000003057 -0.000000005 0.000000313 -0.000002054 0.000000244 -0.000000363 -0.000000916 0.000000155 0.000000090 -0.000000543 0.000000149 0.000000005 -0.000000367 0.000000423 0.000000706 0.000000475 0.000001424 -0.000000366 0.000000202 -0.000002065 -0.000000093 0.000002112 -0.000004443 -0.000000416 -0.000001200 0.000001364 -0.000000150 0.000000194 -0.000000397 -0.000000622 0.000000357 -0.000000947 -0.000000657 -0.000001752 0.000002976 0.000000589 0.000001316 -0.000000895 -0.000000042 0.000000268 0.000000281 0.000000761 -0.000000778 0.000002702 -0.000000151 -0.000000412 0.000000890 0.000001060 0.000000420 0.000000108 0.000000583 0.000000483 0.000000148 0.000000543 0.000000069 0.000001112 0.000000480 0.000000070 0.000001157 0.000000926 0.000000812 0.000001767 0.000000779 0.000001156 0.000000908 0.000000532 0.000000042 0.000000869 -0.000000032 -0.000000566 0.000000340 0.000000431 0.000000444 0.000000368 0.000000095 -0.000000180 0.000000179 0.000000521 0.000000462 -0.000000450 -0.000000019 0.000001126 -0.000000785 -0.000000968 0.000000311 -0.000002218 -0.000000730 0.000000821 -0.000001447 186.94149999999996 AuxInfo=1/0/N:28,32,21,22,14,13,20,11,18,12,17;1,7,4,6/E:(1,2)(3,4)(5,6)(10,11);/CRV:5.3,6.3,8.3;1.3,3.3/rA:35nC3HHC3HOCHHHC3NC3C3HHNBHCCCHHHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;s12s13;s13;s14;s11s13;s11;s18;s18;s20;s20s21;s20;s21;s21;s22;s22;s12;s28;s28;s28;s17;s32;s32;s32;/rC:.7395,-2.8804,2.0425;1.2494,-3.8038,1.7602;-.1447,-2.9314,2.6774;1.1732,-1.6948,1.6125;.668,-.7584,1.8885;2.218,-1.5617,.7732;2.8006,-.281,.7035;3.328,-.0325,1.6407;3.5254,-.299,-.1195;2.0448,.4935,.4865;-.8933,.1185,-.4538;-1.801,.4677,.5391;-2.0743,-1.6986,.2221;-2.518,-.6409,.9439;-2.3706,-2.7426,.2562;-3.2864,-.5847,1.7094;-1.0947,-1.2448,-.6277;.1153,.9504,-1.2097;.7623,.3583,-2.0528;.4647,2.4737,-1.0255;1.9025,2.9173,-1.2659;.8485,3.2819,-2.256;-.0414,3.0721,-.263;2.6293,2.1494,-1.5462;2.3101,3.7091,-.6308;.5268,4.3259,-2.3053;.8434,2.7657,-3.2198;-1.9985,1.8006,1.0439;-1.0968,2.1697,1.5567;-2.2422,2.4954,.226;-2.8302,1.7925,1.7596;-.3058,-2.0776,-1.5016;-.3996,-1.743,-2.5452;.7542,-2.0383,-1.2093;-.662,-3.1119,-1.4197; Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 99 C1[X(C11H20BN2O)] 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 0 186.94149999999996 AuxInfo=1/0/N:28,32,21,22,14,13,20,11,18,12,17;1,7,4,6/E:(1,2)(3,4)(5,6)(10,11);/CRV:5.3,6.3,8.3;1.3,3.3/rA:35nC3HHC3HOCHHHC3NC3C3HHNBHCCCHHHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;s12s13;s13;s14;s11s13;s11;s18;s18;s20;s20s21;s20;s21;s21;s22;s22;s12;s28;s28;s28;s17;s32;s32;s32;/rC:.7395,-2.8804,2.0425;1.2494,-3.8038,1.7602;-.1447,-2.9314,2.6774;1.1732,-1.6948,1.6125;.668,-.7584,1.8885;2.218,-1.5617,.7732;2.8006,-.281,.7035;3.328,-.0325,1.6407;3.5254,-.299,-.1195;2.0448,.4935,.4865;-.8933,.1185,-.4538;-1.801,.4677,.5391;-2.0743,-1.6986,.2221;-2.518,-.6409,.9439;-2.3706,-2.7426,.2562;-3.2864,-.5847,1.7094;-1.0947,-1.2448,-.6277;.1153,.9504,-1.2097;.7623,.3583,-2.0528;.4647,2.4737,-1.0255;1.9025,2.9173,-1.2659;.8485,3.2819,-2.256;-.0414,3.0721,-.263;2.6293,2.1494,-1.5462;2.3101,3.7091,-.6308;.5268,4.3259,-2.3053;.8434,2.7657,-3.2198;-1.9985,1.8006,1.0439;-1.0968,2.1697,1.5567;-2.2422,2.4954,.226;-2.8302,1.7925,1.7596;-.3058,-2.0776,-1.5016;-.3996,-1.743,-2.5452;.7542,-2.0383,-1.2093;-.662,-3.1119,-1.4197; 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 12 1 1 12 1 16 12 1 1 1 12 14 12 12 1 1 14 11 1 12 12 12 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 1 1 1 0 2 0 0 1 1 2 3 1 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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: "67_a_OlefOMe.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 4 4 6 6 7 7 7 11 11 11 12 12 13 13 13 14 17 18 18 20 20 20 21 21 21 22 22 28 28 28 32 32 32 2 3 4 11 34 23 5 6 7 34 8 9 10 12 17 18 14 28 14 15 17 16 32 19 20 21 22 23 22 24 25 26 27 29 30 31 33 34 35 1.092 1.0897 1.3337 4.9877 3.49 6.6858 1.0992 1.3467 1.4087 2.51 1.1037 1.0968 1.1037 1.3899 1.389 1.5102 1.3809 1.4389 1.3553 1.0858 1.3739 1.0861 1.4421 1.2165 1.5737 1.5238 1.5214 1.0935 1.4914 1.0938 1.0938 1.0936 1.0934 1.101 1.1005 1.0973 1.0999 1.1003 1.097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 11 1 1 1 5 4 4 7 6 6 6 8 8 9 2 2 2 12 12 17 11 11 14 14 14 15 12 12 13 11 11 13 11 11 19 18 18 18 21 22 20 20 22 22 24 20 20 21 21 26 3 12 12 12 29 29 30 17 17 17 33 33 34 2 2 6 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 20 20 20 20 20 21 21 21 21 21 22 22 22 22 22 23 28 28 28 28 28 28 32 32 32 32 32 32 34 34 34 3 4 4 11 34 34 23 5 6 6 7 34 34 8 9 10 9 10 10 12 17 18 17 18 18 14 28 28 15 17 17 13 16 16 13 32 32 19 20 20 21 22 23 23 23 24 25 24 25 25 26 27 26 27 27 20 29 30 31 30 31 31 33 34 35 34 35 35 6 32 32 119.3339 121.1011 119.5615 41.3384 74.0944 33.2312 71.8914 121.7968 122.7572 115.3938 116.2027 91.2032 112.0061 111.117 107.191 111.3746 108.9691 109.6438 108.4509 99.2679 49.1601 111.6219 103.9642 130.9451 125.089 110.2906 124.9563 124.7238 130.1214 107.7617 122.1108 107.4855 122.1718 130.3424 110.497 124.2841 125.0388 115.7201 128.5292 115.731 118.2223 118.398 120.5719 112.7911 112.9533 117.5783 118.0863 118.1005 118.1536 114.1698 117.9964 117.4483 118.117 118.2382 114.1797 79.7692 111.1924 110.7619 109.0203 108.4197 108.6294 108.7595 110.6516 110.204 108.7596 108.8689 109.2678 109.0637 48.7962 110.1636 141.1225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D97 D98 D99 D100 D101 D102 D103 D104 3 3 4 4 2 4 2 2 3 3 1 1 1 34 34 34 1 1 11 11 1 1 1 5 5 4 4 4 34 34 34 4 4 7 7 2 2 17 17 18 18 2 2 12 12 18 18 2 2 12 12 17 17 11 11 28 28 11 11 11 14 14 14 15 15 17 17 14 14 15 15 11 11 11 13 13 13 11 11 11 19 19 19 18 18 23 23 18 18 23 23 18 21 22 24 24 25 25 17 17 33 33 35 35 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 32 32 32 32 32 32 2 2 2 2 3 3 4 4 4 4 11 11 11 11 11 11 34 34 34 34 23 6 6 6 6 7 7 7 7 7 7 34 34 34 34 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 28 28 28 28 28 28 14 14 14 14 17 17 17 17 32 32 32 32 32 32 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 22 22 22 22 34 34 34 34 34 34 11 34 11 34 23 23 5 6 5 6 12 17 18 12 17 18 6 32 6 32 20 7 34 7 34 8 9 10 8 9 10 2 32 2 32 14 28 14 28 14 28 13 32 13 32 13 32 19 20 19 20 19 20 13 16 13 16 29 30 31 29 30 31 12 16 12 16 11 32 11 32 33 34 35 33 34 35 21 22 23 21 22 23 24 25 24 25 26 27 26 27 3 3 3 26 27 26 27 2 6 2 6 2 6 123.1283 129.9643 -56.1903 -49.3543 -162.6039 16.7253 179.9196 2.6717 0.6025 -176.6453 -26.9245 -127.4189 114.2393 165.1323 64.6379 -53.704 67.8334 -73.4969 76.0815 -65.2489 29.8352 -162.5225 82.1337 20.0667 -95.2772 69.3413 -171.696 -53.2162 172.2932 -68.7442 49.7356 -52.6541 16.4904 -171.656 -102.5115 -50.066 131.8273 -0.0218 -178.1286 -179.55 2.3432 90.0785 -85.2517 -0.1746 -175.5048 179.3899 4.0597 56.3975 -121.9025 -178.6254 3.0745 1.9341 -176.3659 0.2097 -179.5937 178.3219 -1.4815 -64.8281 55.7969 175.4323 117.3325 -122.0425 -2.4071 178.7853 -1.4331 -0.3118 179.4699 0.3095 175.5969 -178.8753 -3.588 -61.7414 58.7211 178.2295 123.6028 -115.9346 3.5737 146.52 -145.8809 0.6607 -31.7799 35.8192 -177.6392 -0.6364 -143.9876 147.7536 4.4024 144.2336 1.2112 -4.7351 -147.7574 30.3985 -117.1634 178.6166 -144.3445 0.1547 -0.0339 144.4654 72.4984 23.9963 -165.9729 145.525 -46.8251 -95.3272 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00036 0.00067 0.00073 0.00147 0.00176 0.00271 0.00304 0.00337 0.00401 0.00548 0.00723 0.00914 0.00993 0.01117 0.01161 0.01250 0.01486 0.01571 0.01742 0.01857 0.01908 0.02060 0.02276 0.02529 0.02683 0.03039 0.03261 0.03359 0.03542 0.03979 0.04288 0.05374 0.05731 0.06050 0.06083 0.06155 0.06240 0.06296 0.06445 0.06674 0.07971 0.08404 0.08715 0.09038 0.09679 0.10238 0.10339 0.10726 0.11651 0.12509 0.12906 0.13350 0.13910 0.15071 0.15476 0.16309 0.17565 0.17626 0.18753 0.18962 0.19372 0.20573 0.21622 0.23148 0.24060 0.24842 0.25879 0.27629 0.28354 0.29938 0.31877 0.32297 0.33194 0.33588 0.33929 0.34100 0.34149 0.34867 0.34967 0.35261 0.35272 0.35287 0.35663 0.35808 0.35881 0.35998 0.36510 0.36829 0.38214 0.38296 0.39828 0.40069 0.41832 0.43057 0.44153 0.45156 0.54818 0.57381 Angle between quadratic step and forces= 67.57 degrees. 1 2 0.00008761 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D97 D98 D99 D100 D101 D102 D103 D104 2.06351 2.05925 2.52025 9.42536 6.59519 12.63424 2.07725 2.54495 2.66214 4.74327 2.08573 2.07261 2.08571 2.62662 2.62482 2.85390 2.60945 2.71915 2.56105 2.05186 2.59631 2.05234 2.72519 2.29880 2.97378 2.87952 2.87509 2.06645 2.81835 2.06706 2.06691 2.06658 2.06616 2.08059 2.07957 2.07366 2.07852 2.07922 2.07302 2.08277 2.11361 2.08674 0.72149 1.29319 0.57999 1.25474 2.12575 2.14252 2.01400 2.02812 1.59180 1.95488 1.93936 1.87084 1.94385 1.90187 1.91365 1.89283 1.73255 0.85801 1.94817 1.81452 2.28542 2.18321 1.92493 2.18090 2.17684 2.27105 1.88080 2.13123 1.87598 2.13230 2.27490 1.92854 2.16917 2.18234 2.01970 2.24326 2.01989 2.06337 2.06643 2.10438 1.96858 1.97141 2.05213 2.06100 2.06124 2.06217 1.99264 2.05943 2.04986 2.06153 2.06365 1.99281 1.39223 1.94067 1.93316 1.90276 1.89228 1.89594 1.89821 1.93123 1.92342 1.89821 1.90012 1.90708 1.90352 0.85165 1.92272 2.46305 2.14899 2.26830 -0.98071 -0.86140 -2.83797 0.29191 3.14019 0.04663 0.01052 -3.08304 -0.46992 -2.22388 1.99385 2.88210 1.12814 -0.93731 1.18392 -1.28276 1.32787 -1.13881 0.52072 -2.83655 1.43350 0.35023 -1.66290 1.21023 -2.99666 -0.92880 3.00708 -1.19981 0.86805 -0.91899 0.28781 -2.99596 -1.78916 -0.87382 2.30082 -0.00038 -3.10893 -3.13374 0.04090 1.57217 -1.48792 -0.00305 -3.06314 3.13094 0.07086 0.98432 -2.12760 -3.11760 0.05366 0.03376 -3.07817 0.00366 -3.13450 3.11230 -0.02586 -1.13146 0.97384 3.06187 2.04784 -2.13004 -0.04201 3.12039 -0.02501 -0.00544 3.13234 0.00540 3.06474 -3.12196 -0.06262 -1.07759 1.02488 3.11069 2.15728 -2.02344 0.06237 2.55726 -2.54610 0.01153 -0.55466 0.62516 -3.10039 -0.01111 -2.51306 2.57879 0.07684 2.51735 0.02114 -0.08264 -2.57885 0.53055 -2.04489 3.11745 -2.51929 0.00270 -0.00059 2.52140 1.26534 0.41882 -2.89677 2.53989 -0.81725 -1.66377 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00014 0.00020 -0.00002 0.00000 -0.00000 -0.00001 0.00033 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00001 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00002 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0.00001 0.00012 -0.00000 -0.00001 -0.00000 -0.00013 -0.00014 -0.00013 -0.00002 -0.00003 -0.00005 -0.00002 -0.00003 -0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00007 -0.00006 -0.00008 -0.00007 -0.00008 -0.00007 0.00000 -0.00000 0.00000 -0.00014 0.00020 -0.00002 0.00000 -0.00000 -0.00001 0.00033 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00001 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00004 -0.00013 0.00003 -0.00002 -0.00001 -0.00006 -0.00003 0.00001 0.00005 0.00004 0.00001 0.00000 0.00004 0.00006 0.00005 -0.00006 -0.00004 -0.00005 -0.00003 0.00010 -0.00010 0.00003 -0.00002 0.00008 -0.00005 0.00008 -0.00005 0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 0.00002 0.00007 -0.00002 0.00004 -0.00004 -0.00008 -0.00001 -0.00005 -0.00003 -0.00008 0.00005 -0.00006 0.00002 -0.00009 0.00004 -0.00007 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00001 0.00001 0.00004 0.00005 0.00008 0.00008 0.00008 0.00003 0.00003 0.00003 -0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00009 0.00001 0.00012 -0.00000 -0.00001 -0.00000 -0.00013 -0.00014 -0.00013 -0.00002 -0.00003 -0.00005 -0.00002 -0.00003 -0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00007 -0.00006 -0.00008 -0.00007 -0.00008 -0.00007 2.06351 2.05925 2.52025 9.42523 6.59540 12.63422 2.07725 2.54495 2.66213 4.74360 2.08573 2.07261 2.08571 2.62662 2.62482 2.85390 2.60945 2.71915 2.56106 2.05186 2.59630 2.05234 2.72519 2.29880 2.97378 2.87952 2.87510 2.06645 2.81835 2.06706 2.06691 2.06658 2.06616 2.08059 2.07958 2.07366 2.07852 2.07922 2.07302 2.08276 2.11364 2.08673 0.72146 1.29319 0.58002 1.25472 2.12574 2.14253 2.01400 2.02813 1.59180 1.95499 1.93936 1.87084 1.94385 1.90187 1.91364 1.89282 1.73257 0.85803 1.94815 1.81452 2.28543 2.18321 1.92494 2.18090 2.17684 2.27104 1.88080 2.13124 1.87597 2.13230 2.27491 1.92854 2.16916 2.18235 2.01969 2.24326 2.01989 2.06337 2.06642 2.10439 1.96858 1.97140 2.05213 2.06100 2.06125 2.06216 1.99264 2.05942 2.04986 2.06153 2.06365 1.99281 1.39218 1.94067 1.93316 1.90276 1.89228 1.89594 1.89821 1.93123 1.92343 1.89821 1.90011 1.90708 1.90353 0.85163 1.92268 2.46293 2.14902 2.26828 -0.98072 -0.86146 -2.83800 0.29192 3.14024 0.04667 0.01052 -3.08304 -0.46988 -2.22382 1.99390 2.88204 1.12810 -0.93736 1.18389 -1.28266 1.32777 -1.13878 0.52070 -2.83647 1.43345 0.35031 -1.66295 1.21023 -2.99666 -0.92880 3.00716 -1.19973 0.86813 -0.91897 0.28788 -2.99598 -1.78913 -0.87385 2.30074 -0.00039 -3.10898 -3.13377 0.04082 1.57221 -1.48799 -0.00303 -3.06323 3.13099 0.07079 0.98430 -2.12762 -3.11762 0.05364 0.03371 -3.07821 0.00365 -3.13449 3.11234 -0.02581 -1.13138 0.97392 3.06195 2.04787 -2.13001 -0.04198 3.12037 -0.02505 -0.00542 3.13234 0.00538 3.06483 -3.12195 -0.06250 -1.07759 1.02486 3.11069 2.15715 -2.02358 0.06225 2.55723 -2.54613 0.01148 -0.55469 0.62514 -3.10044 -0.01113 -2.51308 2.57879 0.07684 2.51735 0.02114 -0.08263 -2.57884 0.53057 -2.04490 3.11744 -2.51929 0.00270 -0.00060 2.52139 1.26526 0.41875 -2.89685 2.53982 -0.81733 -1.66384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000389 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.593922e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 4 4 6 6 7 7 7 11 11 11 12 12 13 13 13 14 17 18 18 20 20 20 21 21 21 22 22 28 28 28 32 32 32 2 3 4 11 34 23 5 6 7 34 8 9 10 12 17 18 14 28 14 15 17 16 32 19 20 21 22 23 22 24 25 26 27 29 30 31 33 34 35 1.092 1.0897 1.3337 4.9877 3.49 6.6858 1.0992 1.3467 1.4087 2.51 1.1037 1.0968 1.1037 1.3899 1.389 1.5102 1.3809 1.4389 1.3553 1.0858 1.3739 1.0861 1.4421 1.2165 1.5737 1.5238 1.5214 1.0935 1.4914 1.0938 1.0938 1.0936 1.0934 1.101 1.1005 1.0973 1.0999 1.1003 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 11 1 1 1 5 4 4 7 6 6 6 8 8 9 2 2 2 12 12 17 11 11 14 14 14 15 12 12 13 11 11 13 11 11 19 18 18 18 21 22 20 20 22 22 24 20 20 21 21 26 3 12 12 12 29 29 30 17 17 17 33 33 34 2 2 6 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 20 20 20 20 20 21 21 21 21 21 22 22 22 22 22 23 28 28 28 28 28 28 32 32 32 32 32 32 34 34 34 3 4 4 11 34 34 23 5 6 6 7 34 34 8 9 10 9 10 10 12 17 18 17 18 18 14 28 28 15 17 17 13 16 16 13 32 32 19 20 20 21 22 23 23 23 24 25 24 25 25 26 27 26 27 27 20 29 30 31 30 31 31 33 34 35 34 35 35 6 32 32 119.3339 121.1011 119.5615 41.3384 74.0944 33.2312 71.8914 121.7968 122.7572 115.3938 116.2027 91.2032 112.0061 111.117 107.191 111.3746 108.9691 109.6438 108.4509 99.2679 49.1601 111.6219 103.9642 130.9451 125.089 110.2906 124.9563 124.7238 130.1214 107.7617 122.1108 107.4855 122.1718 130.3424 110.497 124.2841 125.0388 115.7201 128.5292 115.731 118.2223 118.398 120.5719 112.7911 112.9533 117.5783 118.0863 118.1005 118.1536 114.1698 117.9964 117.4483 118.117 118.2382 114.1797 79.7692 111.1924 110.7619 109.0203 108.4197 108.6294 108.7595 110.6516 110.204 108.7596 108.8689 109.2678 109.0637 48.7962 110.1636 141.1225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 3 3 4 4 2 4 2 2 3 3 1 1 1 34 34 34 1 1 11 11 1 1 1 5 5 4 4 4 34 34 34 4 4 7 7 2 2 17 17 18 18 2 2 12 12 18 18 2 2 12 12 17 17 11 11 28 28 11 11 11 14 14 14 15 15 17 17 14 14 15 15 11 11 11 13 13 13 11 11 11 19 19 19 18 18 23 23 18 18 23 23 18 21 22 24 24 25 25 17 17 33 33 35 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 32 32 32 32 32 2 2 2 2 3 3 4 4 4 4 11 11 11 11 11 11 34 34 34 34 23 6 6 6 6 7 7 7 7 7 7 34 34 34 34 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 28 28 28 28 28 28 14 14 14 14 17 17 17 17 32 32 32 32 32 32 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 22 22 22 22 34 34 34 34 34 11 34 11 34 23 23 5 6 5 6 12 17 18 12 17 18 6 32 6 32 20 7 34 7 34 8 9 10 8 9 10 2 32 2 32 14 28 14 28 14 28 13 32 13 32 13 32 19 20 19 20 19 20 13 16 13 16 29 30 31 29 30 31 12 16 12 16 11 32 11 32 33 34 35 33 34 35 21 22 23 21 22 23 24 25 24 25 26 27 26 27 3 3 3 26 27 26 27 2 6 2 6 2 123.1283 129.9643 -56.1903 -49.3543 -162.6039 16.7253 179.9196 2.6717 0.6025 -176.6453 -26.9245 -127.4189 114.2393 165.1323 64.6379 -53.704 67.8334 -73.4969 76.0815 -65.2489 29.8352 -162.5225 82.1337 20.0667 -95.2772 69.3413 -171.696 -53.2162 172.2932 -68.7442 49.7356 -52.6541 16.4904 -171.656 -102.5115 -50.066 131.8273 -0.0218 -178.1286 -179.55 2.3432 90.0785 -85.2517 -0.1746 -175.5048 179.3899 4.0597 56.3975 -121.9025 -178.6254 3.0745 1.9341 -176.3659 0.2097 -179.5937 178.3219 -1.4815 -64.8281 55.7969 175.4323 117.3325 -122.0425 -2.4071 178.7853 -1.4331 -0.3118 179.4699 0.3095 175.5969 -178.8753 -3.588 -61.7414 58.7211 178.2295 123.6028 -115.9346 3.5737 146.52 -145.8809 0.6607 -31.7799 35.8192 -177.6392 -0.6364 -143.9876 147.7536 4.4024 144.2336 1.2112 -4.7351 -147.7574 30.3985 -117.1634 178.6166 -144.3445 0.1547 -0.0339 144.4654 72.4984 23.9963 -165.9729 145.525 -46.8251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 325 A 310 A 310 515 325 57 56 1014.6047223161 35 35 35 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 -0.0282971926 0.000000 1.091964 0.000000 1.089709 1.883012 0.000000 1.333659 2.115548 2.097643 0.000000 2.128814 3.103097 2.450527 1.099231 0.000000 2.352867 2.634260 3.329308 1.346732 2.071635 0.000000 3.577437 3.991638 4.426733 2.339583 2.485988 1.408742 0.000000 3.869392 4.307867 4.640919 2.721629 2.768347 2.079207 1.103721 0.000000 4.370277 4.582295 5.312445 3.237440 3.522469 2.025043 1.096780 1.791122 0.000000 3.938057 4.552136 4.617820 2.610801 2.329903 2.082331 1.103712 1.804279 1.785315 0.000000 4.229764 4.987688 4.434712 3.439141 2.948376 3.742809 3.891508 4.714745 4.450957 3.107601 0.000000 4.463686 5.389063 4.343944 3.830741 3.069265 4.508448 4.665085 5.269795 5.421529 3.846322 1.389948 0.000000 3.553619 4.224276 3.357343 3.532603 3.343845 4.329695 5.099629 5.828641 5.782092 4.673576 2.270105 2.206368 0.000000 4.102968 4.986404 3.726219 3.896537 3.325231 4.827751 5.336244 5.918765 6.145821 4.723947 2.273742 1.380859 1.355252 0.000000 3.589298 4.061106 3.294359 3.936496 3.979346 4.766255 5.744682 6.460325 6.393418 5.479191 3.297329 3.272725 1.085796 2.216347 0.000000 4.646428 5.562249 4.039139 4.596710 3.962308 5.668285 6.177065 6.637784 7.058862 5.574958 3.301640 2.164098 2.218527 1.086051 2.758088 0.000000 3.629019 4.212532 3.830262 3.219358 3.110496 3.610700 4.227856 5.116220 4.743289 3.757631 1.388993 2.189301 1.373908 2.204623 2.156969 3.271226 0.000000 5.063771 5.719175 5.499626 4.010108 3.581125 3.829366 3.519616 4.405944 3.791900 2.609385 1.510221 2.638937 3.723119 3.755605 4.686884 4.738077 2.573280 0.000000 5.221229 5.665613 5.832618 4.221140 4.097494 3.713721 3.487179 4.514094 3.435772 2.847944 2.314114 3.647008 4.177579 4.553983 4.976143 5.606684 2.837141 1.216474 0.000000 6.176920 6.912487 6.580120 4.983669 4.356473 4.753275 4.004251 4.646263 4.228033 2.950227 2.778123 3.406724 5.040925 4.740840 6.073830 5.559168 4.051798 1.573659 2.370316 0.000000 6.775803 7.399806 7.344946 5.485285 4.998465 4.931434 3.861877 4.379643 3.780536 2.994290 4.038515 4.793245 6.271837 6.089743 7.253361 6.931195 5.168568 2.658234 2.909956 1.523778 0.000000 7.514242 8.154660 7.995692 6.311780 5.790834 5.874748 5.026317 5.684846 4.955146 4.089955 4.036025 4.770030 6.284094 6.079594 7.278001 6.911815 5.188363 2.658667 2.931944 1.521433 1.491408 0.000000 6.431002 7.282713 6.685752 5.264618 4.450269 5.258432 4.500521 4.961408 4.909907 3.400496 3.079962 3.243879 5.208429 4.623460 6.285379 5.271888 4.458504 2.328663 3.348715 1.093518 2.192856 2.192754 0.000000 6.461375 6.948191 7.165816 5.184164 4.909086 4.395610 3.316234 3.924945 2.972066 2.686163 4.210315 5.177352 6.329144 6.362494 7.223553 7.284923 5.121800 2.805552 2.636347 2.249819 1.093841 2.226565 3.103354 0.000000 7.282501 7.955234 7.814524 5.960450 5.385306 5.455382 4.235776 4.493914 4.219367 3.414491 4.815144 5.364416 7.013813 6.686746 8.020003 7.431977 6.011153 3.572510 3.955422 2.255555 1.093760 2.227098 2.463863 1.836440 0.000000 8.419061 9.118314 8.828817 7.212244 6.592303 6.855823 5.953773 6.512600 5.929573 4.978586 4.811196 5.328769 7.031972 6.670624 8.057339 7.400863 6.039614 3.572687 3.982633 2.252275 2.226548 1.093588 2.462926 3.119984 2.522864 0.000000 7.718952 8.253756 8.259027 6.584557 6.208486 6.046553 5.339080 6.134160 5.118387 4.510338 4.204184 5.138498 6.347469 6.343563 7.263234 7.251080 5.153648 2.804673 2.676625 2.245831 2.227731 1.093363 3.101568 2.523942 3.121573 1.835997 0.000000 5.514176 6.517034 5.338311 4.754047 3.791068 5.399764 5.242190 5.664625 6.022904 4.285752 2.508836 1.438914 3.595249 2.498169 4.626054 2.791355 3.589655 3.204661 4.392194 3.286756 4.669023 4.603162 2.674828 5.314763 5.001061 4.896038 5.214129 0.000000 5.395478 6.420936 5.308830 4.482194 3.434827 5.052222 4.682272 4.943217 5.501704 3.718168 2.879412 2.104303 4.207158 3.208501 5.238768 3.521991 4.053413 3.257167 4.445841 3.032942 4.185918 4.422496 2.289026 4.848970 4.331518 4.711782 5.189921 1.101002 0.000000 6.410106 7.363745 6.313424 5.580754 4.671213 6.054153 5.776358 6.278422 6.418190 4.738553 2.816267 2.098602 4.197338 3.229146 5.239667 3.574616 4.004283 3.163238 4.334347 2.982302 4.425197 4.041236 2.327051 5.195373 4.788585 4.174395 4.633329 1.100463 1.785750 0.000000 5.887200 6.925459 5.510904 5.311338 4.331437 6.140715 6.092734 6.424066 6.949796 5.203317 3.384277 2.074561 3.888841 2.585347 4.799892 2.421116 4.235120 4.266425 5.431137 4.367805 5.728683 5.645981 3.675043 6.392381 5.984188 5.849061 6.264013 1.097336 1.785565 1.786581 0.000000 3.781343 4.004773 4.268424 3.468678 3.765883 3.436689 4.211934 5.221233 4.444369 4.011052 2.503127 3.588722 2.498477 3.597028 2.792029 4.628495 1.442110 3.070999 2.716281 4.640484 5.466389 5.534074 5.303157 5.146300 6.409913 6.507241 5.265984 4.938151 5.293223 5.257944 5.655594 0.000000 4.861992 5.050036 5.362196 4.445513 4.665565 4.230488 4.788885 5.860294 4.834855 4.490941 2.843031 4.045309 3.234892 4.228023 3.568138 5.270340 2.099600 3.050089 2.451169 4.564745 5.353086 5.185722 5.340635 5.032251 6.382260 6.143946 4.725369 5.291074 5.711478 5.388730 6.077753 1.099906 0.000000 3.359144 3.490027 4.088040 2.873309 3.352905 2.510032 3.306769 4.332444 3.448589 3.309256 2.817146 3.983220 3.188177 4.158876 3.522479 5.192070 2.094346 3.056157 2.540684 4.524920 5.087209 5.423009 5.257794 4.600678 5.982281 6.461900 5.208514 5.233650 5.365028 5.620677 6.028016 1.100278 1.789742 0.000000 3.742312 3.774094 4.133559 3.817073 4.272269 3.937799 4.950921 5.896491 5.209381 4.894805 3.379597 4.236513 2.586021 3.890688 2.421603 4.802615 2.073789 4.141296 3.804176 5.711675 6.553770 6.622858 6.321797 6.207254 7.482086 7.584130 6.328771 5.655837 6.078071 6.053655 6.233958 1.096993 1.791507 1.789543 0.000000 C11H20BN2O(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 0 186.94149999999996 AuxInfo=1/0/N:28,32,21,22,14,13,20,11,18,12,17;1,7,4,6/E:(1,2)(3,4)(5,6)(10,11);/CRV:5.3,6.3,8.3;1.3,3.3/rA:35nC3HHC3HOCHHHC3NC3C3HHNBHCCCHHHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;s12s13;s13;s14;s11s13;s11;s18;s18;s20;s20s21;s20;s21;s21;s22;s22;s12;s28;s28;s28;s17;s32;s32;s32;/rC:-3.2935,-1.2854,.7158;-3.9059,-1.9519,.105;-3.7642,-.4442,1.2242;-1.9793,-1.4763,.8381;-1.3518,-.8118,1.4488;-1.3213,-2.4541,.1865;-.045,-2.7833,.6837;-.1171,-3.2799,1.6667;.4133,-3.4758,-.0328;.5976,-1.8897,.7657;.1188,.95,-.4023;-.1484,1.8798,.5957;-1.9965,1.7492,-.6024;-1.4351,2.3641,.4669;-2.9949,1.8428,-1.0188;-1.8435,3.1081,1.1446;-1.0603,.8961,-1.1345;1.3582,.1369,-.6914;1.2992,-.5866,-1.6675;2.7025,.0754,.1243;3.4599,-1.2462,.1667;4.0043,-.1158,-.6396;2.8264,.6641,1.0375;3.0247,-2.0965,-.3663;3.9756,-1.5147,1.0931;4.8964,.3979,-.2703;3.9442,-.1815,-1.7293;.7934,2.3106,1.5947;1.0733,1.4807,2.2619;1.708,2.7029,1.1251;.3369,3.1061,2.1971;-1.2951,-.0112,-2.2306;-.5801,.1723,-3.0461;-1.1884,-1.0525,-1.8915;-2.3156,.1416,-2.6027; 0.6575804 0.4601236 0.3455078 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= 325 325 325 325 325 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -640.035829772844 -640.035829773 1 0.7569 6.327669979571e+02 -3.512611024005e+03 1.225231771151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572644384 LenY= 1572538318 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. 0.7569 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10550 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.86D-14 1.00D-09 XBig12= 1.65D+02 4.69D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.86D-14 1.00D-09 XBig12= 1.32D+01 6.50D-01. 105 vectors produced by pass 2 Test12= 2.86D-14 1.00D-09 XBig12= 4.02D-01 1.08D-01. 105 vectors produced by pass 3 Test12= 2.86D-14 1.00D-09 XBig12= 7.60D-03 1.77D-02. 105 vectors produced by pass 4 Test12= 2.86D-14 1.00D-09 XBig12= 8.28D-05 1.08D-03. 105 vectors produced by pass 5 Test12= 2.86D-14 1.00D-09 XBig12= 7.08D-07 8.39D-05. 105 vectors produced by pass 6 Test12= 2.86D-14 1.00D-09 XBig12= 6.22D-09 6.52D-06. 50 vectors produced by pass 7 Test12= 2.86D-14 1.00D-09 XBig12= 5.61D-11 6.13D-07. 5 vectors produced by pass 8 Test12= 2.86D-14 1.00D-09 XBig12= 4.56D-13 4.42D-08. 3 vectors produced by pass 9 Test12= 2.86D-14 1.00D-09 XBig12= 4.07D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 793 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.397 -24.397 141.879 3.964 15.228 127.984 187.059 -20.125 149.329 5.862 17.808 146.556 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 C H H C H O C H H H C N C C H H N B H C C C H H H H H C H H H C H H H 13 1 1 13 1 17 13 1 1 1 13 14 13 13 1 1 14 11 1 13 13 13 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.00012 0.00001 -0.00002 0.00020 0.00008 0.00390 0.01090 0.00025 -0.00012 -0.00023 -0.01912 0.06316 -0.00768 -0.00145 -0.00033 -0.00077 0.06391 0.03860 -0.00559 -0.02372 0.02313 0.02609 0.00021 -0.00045 0.00054 0.00043 -0.00049 -0.00920 0.00344 0.00306 0.00011 -0.00897 0.00317 0.00303 0.00006 -0.12960 0.03015 -0.06800 0.22352 0.36541 -2.36238 12.25066 1.12366 -0.53580 -1.00629 -21.49684 20.40831 -8.63220 -1.63357 -1.45634 -3.45973 20.65005 55.36522 -24.96585 -26.66178 26.00767 29.33225 0.93494 -2.03198 2.40911 1.93824 -2.20066 -10.34451 15.39515 13.68279 0.51291 -10.08740 14.16994 13.53870 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0.8214 0.5568 -0.1236 -0.001 -9.0E-4 0.0019 -0.559 -0.471 1.03 -0.199 -0.168 0.368 -0.186 -0.157 0.344 2 H 1 0.4476 -0.1101 0.8875 -0.2728 0.9283 0.2527 0.8516 0.3552 -0.3854 -0.0014 -0.0011 0.0026 -0.764 -0.602 1.365 -0.272 -0.215 0.487 -0.255 -0.201 0.455 3 H 1 0.6507 -0.4145 0.6362 -0.3316 0.5986 0.7291 0.6831 0.6855 -0.2521 -0.0028 -0.002 0.0048 -0.377 -0.27 0.647 -0.135 -0.096 0.231 -0.126 -0.09 0.216 4 C 13 0.5213 0.3334 0.7856 -0.5929 0.8036 0.0524 -0.6138 -0.4931 0.6165 -0.0034 -0.0027 0.0061 -1.838 -1.418 3.256 -0.656 -0.506 1.162 -0.613 -0.473 1.086 5 H 1 0.8604 -0.5003 0.0971 0.0023 0.1944 0.9809 0.5097 0.8437 -0.1685 -0.0037 -6.0E-4 0.0043 0.267 0.045 -0.312 0.095 0.016 -0.111 0.089 0.015 -0.104 6 O 17 -0.4359 0.3536 0.8277 0.7094 -0.4309 0.5577 0.5538 0.8302 -0.063 -0.0097 -0.0083 0.018 -1.299 -1.115 2.414 -0.464 -0.398 0.861 -0.433 -0.372 0.805 7 C 13 0.8395 -0.4433 -0.3141 0.511 0.4477 0.7338 0.1846 0.7765 -0.6024 -0.0021 -0.0014 0.0034 -1.111 -0.726 1.837 -0.396 -0.259 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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) 0 2-A -640.0358298 0.756906 0. 0.750037 2.452E-9 1.122E-6 0.301399 0.3198482 -639.7159816 -639.7150374 -639.7837754 2.3071006,0.5408752,-2.8479758,1.8098428,-3.3831773,5.9899027 C01[X(C11H20B1N2O1)] -0.977997 -0.1194272 0.8305529 -0.248783 -0.1230422 -0.1442404 -0.2179355 -0.317854 0.1802314 -0.1199544 0.173279 -0.3687993 0.0742612 0.0525903 0.0624753 0.0357582 -0.0021875 -0.0011061 0.0825702 -0.0552875 0.1265128 0.0083517 -0.0258402 0.1075346 0.0273636 0.0475877 -0.0221078 0.0724019 -0.0225216 0.1009198 0.6364253 0.4974345 -0.524229 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AuxInfo=1/0/N:28,32,21,22,14,13,20,11,18,12,17;1,7,4,6/E:(1,2)(3,4)(5,6)(10,11);/CRV:5.3,6.3,8.3;1.3,3.3/rA:35nC3HHC3HOCHHHC3NC3C3HHNBHCCCHHHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;s12s13;s13;s14;s11s13;s11;s18;s18;s20;s20s21;s20;s21;s21;s22;s22;s12;s28;s28;s28;s17;s32;s32;s32;/rC:.7395,-2.8804,2.0425;1.2494,-3.8038,1.7602;-.1447,-2.9314,2.6774;1.1732,-1.6948,1.6125;.668,-.7584,1.8885;2.218,-1.5617,.7732;2.8006,-.281,.7035;3.328,-.0325,1.6407;3.5254,-.299,-.1195;2.0448,.4935,.4865;-.8933,.1185,-.4538;-1.801,.4677,.5391;-2.0743,-1.6986,.2221;-2.518,-.6409,.9439;-2.3706,-2.7426,.2562;-3.2864,-.5847,1.7094;-1.0947,-1.2448,-.6277;.1153,.9504,-1.2097;.7623,.3583,-2.0528;.4647,2.4737,-1.0255;1.9025,2.9173,-1.2659;.8485,3.2819,-2.256;-.0414,3.0721,-.263;2.6293,2.1494,-1.5462;2.3101,3.7091,-.6308;.5268,4.3259,-2.3053;.8434,2.7657,-3.2198;-1.9985,1.8006,1.0439;-1.0968,2.1697,1.5567;-2.2422,2.4954,.226;-2.8302,1.7925,1.7596;-.3058,-2.0776,-1.5016;-.3996,-1.743,-2.5452;.7542,-2.0383,-1.2093;-.662,-3.1119,-1.4197; Gaussian 16 29-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C11H20BN2O)] 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 0 186.94149999999996 AuxInfo=1/0/N:28,32,21,22,14,13,20,11,18,12,17;1,7,4,6/E:(1,2)(3,4)(5,6)(10,11);/CRV:5.3,6.3,8.3;1.3,3.3/rA:35nC3HHC3HOCHHHC3NC3C3HHNBHCCCHHHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;s12s13;s13;s14;s11s13;s11;s18;s18;s20;s20s21;s20;s21;s21;s22;s22;s12;s28;s28;s28;s17;s32;s32;s32;/rC:.7395,-2.8804,2.0425;1.2494,-3.8038,1.7602;-.1447,-2.9314,2.6774;1.1732,-1.6948,1.6125;.668,-.7584,1.8885;2.218,-1.5617,.7732;2.8006,-.281,.7035;3.328,-.0325,1.6407;3.5254,-.299,-.1195;2.0448,.4935,.4865;-.8933,.1185,-.4538;-1.801,.4677,.5391;-2.0743,-1.6986,.2221;-2.518,-.6409,.9439;-2.3706,-2.7426,.2562;-3.2864,-.5847,1.7094;-1.0947,-1.2448,-.6277;.1153,.9504,-1.2097;.7623,.3583,-2.0528;.4647,2.4737,-1.0255;1.9025,2.9173,-1.2659;.8485,3.2819,-2.256;-.0414,3.0721,-.263;2.6293,2.1494,-1.5462;2.3101,3.7091,-.6308;.5268,4.3259,-2.3053;.8434,2.7657,-3.2198;-1.9985,1.8006,1.0439;-1.0968,2.1697,1.5567;-2.2422,2.4954,.226;-2.8302,1.7925,1.7596;-.3058,-2.0776,-1.5016;-.3996,-1.743,-2.5452;.7542,-2.0383,-1.2093;-.662,-3.1119,-1.4197; chk=67_a_OlefOMe.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 12 1 1 12 1 16 12 1 1 1 12 14 12 12 1 1 14 11 1 12 12 12 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 1 1 1 0 2 0 0 1 1 2 3 1 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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: "67_a_OlefOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 840 A 745 A 745 1105 840 57 56 1014.6047223161 35 35 35 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 -0.0282971926 0.000000 1.091964 0.000000 1.089709 1.883012 0.000000 1.333659 2.115548 2.097643 0.000000 2.128814 3.103097 2.450527 1.099231 0.000000 2.352867 2.634260 3.329308 1.346732 2.071635 0.000000 3.577437 3.991638 4.426733 2.339583 2.485988 1.408742 0.000000 3.869392 4.307867 4.640919 2.721629 2.768347 2.079207 1.103721 0.000000 4.370277 4.582295 5.312445 3.237440 3.522469 2.025043 1.096780 1.791122 0.000000 3.938057 4.552136 4.617820 2.610801 2.329903 2.082331 1.103712 1.804279 1.785315 0.000000 4.229764 4.987688 4.434712 3.439141 2.948376 3.742809 3.891508 4.714745 4.450957 3.107601 0.000000 4.463686 5.389063 4.343944 3.830741 3.069265 4.508448 4.665085 5.269795 5.421529 3.846322 1.389948 0.000000 3.553619 4.224276 3.357343 3.532603 3.343845 4.329695 5.099629 5.828641 5.782092 4.673576 2.270105 2.206368 0.000000 4.102968 4.986404 3.726219 3.896537 3.325231 4.827751 5.336244 5.918765 6.145821 4.723947 2.273742 1.380859 1.355252 0.000000 3.589298 4.061106 3.294359 3.936496 3.979346 4.766255 5.744682 6.460325 6.393418 5.479191 3.297329 3.272725 1.085796 2.216347 0.000000 4.646428 5.562249 4.039139 4.596710 3.962308 5.668285 6.177065 6.637784 7.058862 5.574958 3.301640 2.164098 2.218527 1.086051 2.758088 0.000000 3.629019 4.212532 3.830262 3.219358 3.110496 3.610700 4.227856 5.116220 4.743289 3.757631 1.388993 2.189301 1.373908 2.204623 2.156969 3.271226 0.000000 5.063771 5.719175 5.499626 4.010108 3.581125 3.829366 3.519616 4.405944 3.791900 2.609385 1.510221 2.638937 3.723119 3.755605 4.686884 4.738077 2.573280 0.000000 5.221229 5.665613 5.832618 4.221140 4.097494 3.713721 3.487179 4.514094 3.435772 2.847944 2.314114 3.647008 4.177579 4.553983 4.976143 5.606684 2.837141 1.216474 0.000000 6.176920 6.912487 6.580120 4.983669 4.356473 4.753275 4.004251 4.646263 4.228033 2.950227 2.778123 3.406724 5.040925 4.740840 6.073830 5.559168 4.051798 1.573659 2.370316 0.000000 6.775803 7.399806 7.344946 5.485285 4.998465 4.931434 3.861877 4.379643 3.780536 2.994290 4.038515 4.793245 6.271837 6.089743 7.253361 6.931195 5.168568 2.658234 2.909956 1.523778 0.000000 7.514242 8.154660 7.995692 6.311780 5.790834 5.874748 5.026317 5.684846 4.955146 4.089955 4.036025 4.770030 6.284094 6.079594 7.278001 6.911815 5.188363 2.658667 2.931944 1.521433 1.491408 0.000000 6.431002 7.282713 6.685752 5.264618 4.450269 5.258432 4.500521 4.961408 4.909907 3.400496 3.079962 3.243879 5.208429 4.623460 6.285379 5.271888 4.458504 2.328663 3.348715 1.093518 2.192856 2.192754 0.000000 6.461375 6.948191 7.165816 5.184164 4.909086 4.395610 3.316234 3.924945 2.972066 2.686163 4.210315 5.177352 6.329144 6.362494 7.223553 7.284923 5.121800 2.805552 2.636347 2.249819 1.093841 2.226565 3.103354 0.000000 7.282501 7.955234 7.814524 5.960450 5.385306 5.455382 4.235776 4.493914 4.219367 3.414491 4.815144 5.364416 7.013813 6.686746 8.020003 7.431977 6.011153 3.572510 3.955422 2.255555 1.093760 2.227098 2.463863 1.836440 0.000000 8.419061 9.118314 8.828817 7.212244 6.592303 6.855823 5.953773 6.512600 5.929573 4.978586 4.811196 5.328769 7.031972 6.670624 8.057339 7.400863 6.039614 3.572687 3.982633 2.252275 2.226548 1.093588 2.462926 3.119984 2.522864 0.000000 7.718952 8.253756 8.259027 6.584557 6.208486 6.046553 5.339080 6.134160 5.118387 4.510338 4.204184 5.138498 6.347469 6.343563 7.263234 7.251080 5.153648 2.804673 2.676625 2.245831 2.227731 1.093363 3.101568 2.523942 3.121573 1.835997 0.000000 5.514176 6.517034 5.338311 4.754047 3.791068 5.399764 5.242190 5.664625 6.022904 4.285752 2.508836 1.438914 3.595249 2.498169 4.626054 2.791355 3.589655 3.204661 4.392194 3.286756 4.669023 4.603162 2.674828 5.314763 5.001061 4.896038 5.214129 0.000000 5.395478 6.420936 5.308830 4.482194 3.434827 5.052222 4.682272 4.943217 5.501704 3.718168 2.879412 2.104303 4.207158 3.208501 5.238768 3.521991 4.053413 3.257167 4.445841 3.032942 4.185918 4.422496 2.289026 4.848970 4.331518 4.711782 5.189921 1.101002 0.000000 6.410106 7.363745 6.313424 5.580754 4.671213 6.054153 5.776358 6.278422 6.418190 4.738553 2.816267 2.098602 4.197338 3.229146 5.239667 3.574616 4.004283 3.163238 4.334347 2.982302 4.425197 4.041236 2.327051 5.195373 4.788585 4.174395 4.633329 1.100463 1.785750 0.000000 5.887200 6.925459 5.510904 5.311338 4.331437 6.140715 6.092734 6.424066 6.949796 5.203317 3.384277 2.074561 3.888841 2.585347 4.799892 2.421116 4.235120 4.266425 5.431137 4.367805 5.728683 5.645981 3.675043 6.392381 5.984188 5.849061 6.264013 1.097336 1.785565 1.786581 0.000000 3.781343 4.004773 4.268424 3.468678 3.765883 3.436689 4.211934 5.221233 4.444369 4.011052 2.503127 3.588722 2.498477 3.597028 2.792029 4.628495 1.442110 3.070999 2.716281 4.640484 5.466389 5.534074 5.303157 5.146300 6.409913 6.507241 5.265984 4.938151 5.293223 5.257944 5.655594 0.000000 4.861992 5.050036 5.362196 4.445513 4.665565 4.230488 4.788885 5.860294 4.834855 4.490941 2.843031 4.045309 3.234892 4.228023 3.568138 5.270340 2.099600 3.050089 2.451169 4.564745 5.353086 5.185722 5.340635 5.032251 6.382260 6.143946 4.725369 5.291074 5.711478 5.388730 6.077753 1.099906 0.000000 3.359144 3.490027 4.088040 2.873309 3.352905 2.510032 3.306769 4.332444 3.448589 3.309256 2.817146 3.983220 3.188177 4.158876 3.522479 5.192070 2.094346 3.056157 2.540684 4.524920 5.087209 5.423009 5.257794 4.600678 5.982281 6.461900 5.208514 5.233650 5.365028 5.620677 6.028016 1.100278 1.789742 0.000000 3.742312 3.774094 4.133559 3.817073 4.272269 3.937799 4.950921 5.896491 5.209381 4.894805 3.379597 4.236513 2.586021 3.890688 2.421603 4.802615 2.073789 4.141296 3.804176 5.711675 6.553770 6.622858 6.321797 6.207254 7.482086 7.584130 6.328771 5.655837 6.078071 6.053655 6.233958 1.096993 1.791507 1.789543 0.000000 C11H20BN2O(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 0 186.94149999999996 AuxInfo=1/0/N:28,32,21,22,14,13,20,11,18,12,17;1,7,4,6/E:(1,2)(3,4)(5,6)(10,11);/CRV:5.3,6.3,8.3;1.3,3.3/rA:35nC3HHC3HOCHHHC3NC3C3HHNBHCCCHHHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;s12s13;s13;s14;s11s13;s11;s18;s18;s20;s20s21;s20;s21;s21;s22;s22;s12;s28;s28;s28;s17;s32;s32;s32;/rC:-3.2935,-1.2854,.7158;-3.9059,-1.9519,.105;-3.7642,-.4442,1.2242;-1.9793,-1.4763,.8381;-1.3518,-.8118,1.4488;-1.3213,-2.4541,.1865;-.045,-2.7833,.6837;-.1171,-3.2799,1.6667;.4133,-3.4758,-.0328;.5976,-1.8897,.7657;.1188,.95,-.4023;-.1484,1.8798,.5957;-1.9965,1.7492,-.6024;-1.4351,2.3641,.4669;-2.9949,1.8428,-1.0188;-1.8435,3.1081,1.1446;-1.0603,.8961,-1.1345;1.3582,.1369,-.6914;1.2992,-.5866,-1.6675;2.7025,.0754,.1243;3.4599,-1.2462,.1667;4.0043,-.1158,-.6396;2.8264,.6641,1.0375;3.0247,-2.0965,-.3663;3.9756,-1.5147,1.0931;4.8964,.3979,-.2703;3.9442,-.1815,-1.7293;.7934,2.3106,1.5947;1.0733,1.4807,2.2619;1.708,2.7029,1.1251;.3369,3.1061,2.1971;-1.2951,-.0112,-2.2306;-.5801,.1723,-3.0461;-1.1884,-1.0525,-1.8915;-2.3156,.1416,-2.6027; 0.6575804 0.4601236 0.3455078 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= 835 835 835 835 835 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -640.400097328989 -640.562870105304 -0.162772776315 -640.731665010164 -0.168794904860 -640.731937737614 -0.000272727450 -640.731997181148 -0.000059443534 -640.732007368158 -0.000010187010 -640.732007783372 -0.000000415215 -640.732007867736 -0.000000084364 -640.732007878183 -0.000000010447 -640.732007880660 -0.000000002477 -640.732007881278 -0.000000000618 -640.732007881443 -0.000000000164 -640.732007881498 -0.000000000056 -640.732007881 13 0.7574 6.370662404663e+02 -3.518186055715e+03 1.225811382243e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571434594 LenY= 1570728154 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. 0.7574 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 C H H C H O C H H H C N C C H H N B H C C C H H H H H C H H H C H H H 13 1 1 13 1 17 13 1 1 1 13 14 13 13 1 1 14 11 1 13 13 13 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.00011 0.00001 -0.00002 0.00006 0.00008 0.00308 0.00839 0.00029 -0.00014 -0.00024 -0.02508 0.02860 -0.00688 -0.00439 -0.00036 -0.00081 0.02902 0.00622 -0.00607 -0.01689 0.01741 0.01966 0.00020 -0.00045 0.00063 0.00051 -0.00051 -0.00626 0.00344 0.00307 0.00011 -0.00606 0.00316 0.00310 0.00007 -0.12207 0.02730 -0.09255 0.06511 0.36949 -1.86751 9.43137 1.28819 -0.62551 -1.09501 -28.19426 9.24043 -7.73580 -4.93689 -1.60186 -3.63115 9.37617 8.92077 -27.14604 -18.98540 19.56807 22.10629 0.87884 -2.03178 2.80995 2.26867 -2.26315 -7.04122 15.39174 13.72760 0.50800 -6.81435 14.10353 13.84740 0.29564 -0.04356 0.00974 -0.03302 0.02323 0.13184 -0.66637 3.36535 0.45966 -0.22320 -0.39073 -10.06041 3.29722 -2.76032 -1.76160 -0.57158 -1.29568 3.34565 3.18315 -9.68638 -6.77446 6.98237 7.88807 0.31359 -0.72499 1.00266 0.80952 -0.80755 -2.51248 5.49215 4.89835 0.18127 -2.43153 5.03249 4.94110 0.10549 -0.04072 0.00911 -0.03087 0.02172 0.12325 -0.62294 3.14596 0.42969 -0.20865 -0.36526 -9.40459 3.08228 -2.58038 -1.64677 -0.53432 -1.21122 3.12755 2.97565 -9.05495 -6.33285 6.52721 7.37386 0.29315 -0.67773 0.93730 0.75675 -0.75490 -2.34870 5.13413 4.57904 0.16945 -2.27302 4.70443 4.61900 0.09861 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 0.001499 0.001002 0.001421 0.000769 0.000447 -0.001694 -0.000136 -0.001689 -0.002161 -0.006688 -0.053450 -0.169662 -0.000297 -0.011737 0.004620 -0.002155 -0.172975 -0.068393 -0.017757 0.003685 0.022755 0.026951 0.003072 0.000298 0.000741 0.004860 0.002796 -0.000782 -0.001741 0.000450 -0.003279 -0.000871 -0.002136 -0.000035 0.000996 0.000191 0.000007 -0.000566 0.001220 -0.000636 0.002180 0.009734 0.001369 0.003996 0.011015 0.050802 0.137072 0.002755 0.014015 -0.002544 0.002265 0.130751 0.079837 0.007277 -0.001313 -0.002311 -0.004715 -0.003287 0.003444 -0.001695 -0.001708 -0.004194 -0.002589 -0.003613 0.000262 0.000350 -0.002370 -0.003573 0.001376 -0.002488 -0.001690 -0.001008 -0.000855 -0.001989 0.000189 -0.000485 -0.009598 0.000320 -0.001835 -0.004328 0.002647 0.032590 -0.002458 -0.002278 -0.002076 -0.000110 0.042224 -0.011444 0.010480 -0.002371 -0.020444 -0.022237 0.000215 -0.003741 0.000954 -0.003152 0.001398 0.003371 0.005354 -0.000712 0.002929 0.003241 0.005709 -0.001341 0.001492 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 0.001080 0.001272 0.001156 0.003415 0.002385 0.003479 0.012987 0.000959 0.000361 0.004379 0.056015 0.176274 0.000773 0.014161 -0.001279 -0.003010 0.166157 0.093434 0.002895 -0.001306 -0.029303 -0.031490 -0.000183 -0.003421 -0.002860 0.001141 -0.002549 0.001050 -0.000104 0.003223 0.001306 0.001105 0.000135 0.003073 0.002350 -0.000817 -0.000300 -0.001326 -0.001545 -0.003576 -0.000763 -0.000478 -0.000291 -0.000389 -0.001209 -0.050683 -0.153199 -0.004728 -0.016336 0.002271 -0.003595 -0.143471 -0.076041 -0.008309 -0.000733 -0.006840 -0.008158 0.004558 0.000670 0.002675 0.001304 -0.003118 0.004657 0.003627 0.003431 0.001421 0.004603 0.003113 0.003735 0.004896 -0.000487 -0.000194 -0.000489 -0.000982 -0.002796 -0.000642 -0.001794 -0.002252 0.000281 -0.008593 -0.105539 -0.326387 -0.006918 -0.028923 -0.000215 0.003797 -0.334825 -0.147424 0.010807 -0.002234 0.004859 0.005385 0.000791 0.001826 -0.001514 0.001202 0.001476 0.005544 0.002334 0.004705 0.004895 0.005430 0.003431 0.004901 0.002105 0.1931 0.126 0.9731 -0.4956 0.8684 -0.0141 0.8468 0.4795 -0.2301 -0.0019 -4.0E-4 0.0023 -0.257 -0.056 0.313 -0.092 -0.02 0.112 -0.086 -0.019 0.104 1 C 13 0.1262 0.03 0.9916 -0.5582 0.8284 0.046 0.82 0.5593 -0.1213 -0.0011 -9.0E-4 0.0019 -0.562 -0.46 1.021 -0.2 -0.164 0.364 -0.187 -0.153 0.341 2 H 1 0.4437 -0.0853 0.8921 -0.3015 0.9232 0.2383 0.8439 0.3747 -0.3839 -0.0015 -0.0011 0.0025 -0.783 -0.571 1.354 -0.279 -0.204 0.483 -0.261 -0.19 0.452 3 H 1 0.6263 -0.3554 0.6939 -0.3936 0.6241 0.6749 0.6729 0.6959 -0.251 -0.0029 -0.002 0.0049 -0.387 -0.268 0.654 -0.138 -0.096 0.233 -0.129 -0.089 0.218 4 C 13 0.5101 0.3535 0.7841 -0.6009 0.7987 0.0309 -0.6153 -0.487 0.6198 -0.0034 -0.0025 0.0059 -1.813 -1.355 3.168 -0.647 -0.483 1.13 -0.605 -0.452 1.057 5 H 1 0.8636 -0.4934 0.1041 0.0057 0.2159 0.9764 0.5042 0.8426 -0.1893 -0.0038 -6.0E-4 0.0044 0.273 0.046 -0.319 0.097 0.016 -0.114 0.091 0.015 -0.106 6 O 17 -0.4065 0.3428 0.8469 0.7176 -0.454 0.5282 0.5656 0.8224 -0.0615 -0.0101 -0.0087 0.0188 -1.355 -1.168 2.523 -0.483 -0.417 0.9 -0.452 -0.39 0.841 7 C 13 0.8461 -0.4359 -0.3068 0.5005 0.4514 0.7387 0.1835 0.7786 -0.6001 -0.0021 -0.0013 0.0033 -1.108 -0.669 1.777 -0.396 -0.239 0.634 -0.37 -0.223 0.593 8 H 1 0.829 -0.0706 0.5548 -0.5565 -0.0058 0.8308 0.0554 0.9975 0.0441 -0.0025 -0.0016 0.004 -1.308 -0.841 2.149 -0.467 -0.3 0.767 -0.436 -0.281 0.717 9 H 1 -0.5371 0.4359 0.7222 0.8204 0.0707 0.5674 0.1963 0.8972 -0.3956 -0.0086 -0.0071 0.0158 -4.597 -3.813 8.41 -1.64 -1.361 3.001 -1.533 -1.272 2.805 10 H 1 0.6054 0.3171 0.73 0.7237 -0.601 -0.3391 0.3312 0.7337 -0.5933 -0.0852 -0.0762 0.1614 -11.437 -10.227 21.664 -4.081 -3.649 7.73 -3.815 -3.411 7.226 11 C 13 0.8979 -0.0389 0.4386 -0.2909 0.6954 0.6571 0.3305 0.7175 -0.6131 -0.2521 -0.245 0.4972 -9.724 -9.451 19.174 -3.47 -3.372 6.842 -3.244 -3.152 6.396 12 N 14 0.4032 0.451 0.7963 0.8385 -0.5305 -0.1241 0.3665 0.7177 -0.5921 -0.0088 -1.0E-4 0.0089 -1.177 -0.012 1.188 -0.42 -0.004 0.424 -0.393 -0.004 0.396 13 C 13 0.4884 0.3859 0.7827 0.7965 -0.5634 -0.2192 0.3564 0.7305 -0.5825 -0.0267 -0.0173 0.044 -3.587 -2.316 5.903 -1.28 -0.826 2.106 -1.196 -0.773 1.969 14 C 13 0.3153 0.6726 -0.6694 -0.0875 0.723 0.6853 0.9449 -0.1575 0.2869 -0.0029 -0.0026 0.0055 -1.563 -1.383 2.947 -0.558 -0.494 1.051 -0.521 -0.461 0.983 15 H 1 0.8086 0.0284 0.5877 0.392 0.7188 -0.5741 -0.4387 0.6946 0.5701 -0.0049 -0.0024 0.0073 -2.6 -1.285 3.885 -0.928 -0.459 1.386 -0.867 -0.429 1.296 16 H 1 -0.2162 0.6947 0.686 0.9253 -0.0785 0.3711 0.3117 0.715 -0.6258 -0.2516 -0.2446 0.4962 -9.704 -9.435 19.139 -3.463 -3.366 6.829 -3.237 -3.147 6.384 17 N 14 0.526 0.3271 0.7851 0.7669 -0.5814 -0.2716 0.3676 0.745 -0.5566 -0.1238 -0.1123 0.2361 -21.196 -19.226 40.422 -7.563 -6.86 14.424 -7.07 -6.413 13.483 18 B 11 0.9249 -0.2131 0.3148 0.3597 0.7583 -0.5436 -0.1229 0.616 0.7781 -0.0213 9.0E-4 0.0203 -11.339 0.482 10.857 -4.046 0.172 3.874 -3.782 0.161 3.622 19 H 1 0.1706 0.6269 0.7602 0.1502 0.7459 -0.6489 0.9738 -0.2249 -0.0331 -0.0044 4.0E-4 0.004 -0.587 0.049 0.538 -0.21 0.018 0.192 -0.196 0.016 0.18 20 C 13 0.352 0.6852 -0.6377 0.438 0.4815 0.7592 0.8272 -0.5466 -0.1306 -0.0219 -0.0213 0.0432 -2.937 -2.859 5.797 -1.048 -1.02 2.068 -0.98 -0.954 1.934 21 C 13 0.4298 0.805 -0.4089 0.324 0.2851 0.902 0.8428 -0.5202 -0.1383 -0.0243 -0.0235 0.0477 -3.256 -3.149 6.405 -1.162 -1.124 2.285 -1.086 -1.05 2.136 22 C 13 0.3764 0.7445 -0.5514 -0.4604 0.6668 0.586 0.8039 0.0332 0.5938 -0.004 -0.0025 0.0064 -2.116 -1.316 3.431 -0.755 -0.469 1.224 -0.706 -0.439 1.145 23 H 1 -0.3491 -0.3413 0.8727 0.7838 0.404 0.4716 -0.5136 0.8487 0.1265 -0.0047 -0.0011 0.0058 -2.52 -0.567 3.087 -0.899 -0.202 1.102 -0.841 -0.189 1.03 24 H 1 0.5784 0.8128 -0.0697 -0.4637 0.3978 0.7917 0.6712 -0.4256 0.607 -0.0036 -0.0014 0.005 -1.921 -0.733 2.654 -0.685 -0.261 0.947 -0.641 -0.244 0.885 25 H 1 -0.0732 -0.4541 0.888 -0.2456 0.8711 0.4252 0.9666 0.187 0.1753 -0.0039 -0.0014 0.0053 -2.067 -0.77 2.837 -0.738 -0.275 1.012 -0.689 -0.257 0.946 26 H 1 0.2767 0.9572 -0.0851 0.5862 -0.098 0.8042 0.7614 -0.2724 -0.5883 -0.0051 -0.0011 0.0061 -2.701 -0.563 3.263 -0.964 -0.201 1.164 -0.901 -0.188 1.089 27 H 1 0.3394 0.7409 -0.5795 0.8361 -0.5199 -0.1751 0.431 0.4251 0.7959 -0.0064 -0.0024 0.0089 -0.865 -0.323 1.188 -0.309 -0.115 0.424 -0.288 -0.108 0.396 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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)|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) GINC-NODO01 AIMARA 2024-09-29T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-640.7320079 S2=0.75739 S2-1=0. S2A=0.750043 RMSD=7.965e-09 Dipole=-0.9600592,-0.1351685,0.7787139 Quadrupole=2.1939865,0.8250461,-3.0190326,1.5812356,-3.507457,5.9612607 PG=C01 [X(C11H20B1N2O1)] 0 0.739541519 -2.8803885674 2.0425433766 0 1.2494074346 -3.8038068036 1.7601953466 0 -0.1446630783 -2.9314332228 2.6774002703 0 1.1732010634 -1.6947989842 1.6124693239 0 0.6680378254 -0.758358555 1.8885107001 0 2.2180096999 -1.5617087697 0.7732142477 0 2.8006346293 -0.2809906566 0.7034844068 0 3.3280064911 -0.0324865346 1.64067431 0 3.5254359939 -0.2989591363 -0.1194769462 0 2.0448271727 0.4934995819 0.4864586514 0 -0.8932752366 0.1184600156 -0.4537981646 0 -1.8010472307 0.467699862 0.5391458024 0 -2.0742860569 -1.6986082147 0.2221099705 0 -2.5180309058 -0.6408551606 0.9438829986 0 -2.3705898642 -2.7426381365 0.2561590772 0 -3.2864081764 -0.5847374245 1.7093598404 0 -1.0947259078 -1.2448019477 -0.6276814967 0 0.1153045285 0.9503746221 -1.2097419755 0 0.7622964698 0.3583163531 -2.0527594034 0 0.4647234918 2.4736518759 -1.0255291749 0 1.9025337504 2.9173192025 -1.2658613811 0 0.8485317091 3.2819341319 -2.2560291688 0 -0.0414145232 3.0721185818 -0.2630050443 0 2.6293078009 2.1494109805 -1.5462270023 0 2.3100943737 3.7091001213 -0.6308121958 0 0.5267505542 4.3259463406 -2.3053347569 0 0.843412539 2.765730246 -3.2198494962 0 -1.9984790098 1.8006430227 1.0438810446 0 -1.0967965119 2.1696625913 1.5567148905 0 -2.2421942131 2.4953686882 0.2259696902 0 -2.8302368836 1.7924852052 1.7596037377 0 -0.3058255233 -2.0775747913 -1.5016420278 0 -0.3996461047 -1.7430165999 -2.545223675 0 0.7541746469 -2.0382604188 -1.2092956874 0 -0.6619804674 -3.1119014987 -1.4196870887