Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 76 77 388 (5D, 7F) def2SVP 108 108 C1[X(C16H16BN4O)] C1[X(C16H16BN4O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 275.0083999999999 0 2 AuxInfo=1/0/N:9,12,6,8,5,7,21,22,3,4,1,2,20,17,19,18,27,25;29,34,31,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2;1.3,3.3/rA:38nC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2C3C3C3HHNHNHC3HC3HOCHHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s2s7;s1s5;s17;;s21;s21;s22;s20s22;s25;s20s21;s27;;s29;s29;s31;s31;s33;s34;s34;s34;s29;/rC:1.4537,1.1052,-.0913;.7365,-1.1911,-.5277;2.5432,.2179,.1442;2.1114,-1.1648,-.1231;2.7145,2.9241,.4936;3.7551,.7434,.5674;.7929,-3.4735,-.7147;2.8165,-2.3568,-.0344;3.838,2.1303,.7433;2.7738,4.0089,.6338;4.6232,.1074,.7626;2.1395,-3.5397,-.3435;.2519,-4.3986,-.947;3.8672,-2.378,.2682;4.7668,2.5976,1.0751;2.6432,-4.5066,-.2932;.2326,.2731,-.5487;.0972,-2.3418,-.8077;1.5427,2.4373,.0854;-1.0788,.9935,-.8586;-2.4663,2.7476,-.9632;-3.176,1.6385,-1.3134;-2.7772,3.7845,-.8869;-4.2192,1.5228,-1.587;-2.3001,.5791,-1.2651;-2.5415,-.3995,-1.3575;-1.1876,2.3311,-.6956;-.3477,2.8542,-.3867;-2.8897,.7304,2.15;-2.153,1.3082,2.7076;-2.557,-.4624,1.6594;-1.5564,-.8908,1.7994;-3.4071,-1.1972,.9144;-3.0087,-2.5308,.6574;-2.9177,-3.1086,1.5932;-3.8001,-2.9837,.0467;-2.0478,-2.5625,.1127;-3.8869,1.1471,1.9948; /usr/local/CompChem/Gaussian/g16/g16 Output=28_OMe_a.log chk=28_OMe_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 12 12 12 1 1 14 1 14 1 12 1 12 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 0 0 0 1 1 2 1 2 1 0 1 0 1 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 18 20 20 21 21 21 22 22 25 27 29 29 29 31 31 33 34 34 34 3 17 19 4 17 18 4 6 8 9 10 19 9 11 12 13 18 12 14 15 16 20 37 25 27 22 23 27 24 25 26 28 30 31 38 32 33 34 35 36 37 1.4247 1.5469 1.3467 1.4335 1.5486 1.3458 1.4731 1.3871 1.3877 1.3981 1.0955 1.333 1.4004 1.0937 1.3983 1.0966 1.3317 1.3975 1.0937 1.0914 1.0915 1.528 2.3446 1.3523 1.3519 1.3625 1.0852 1.3711 1.0847 1.3754 1.0121 1.0366 1.0898 1.3319 1.0919 1.0974 1.3482 1.4154 1.1035 1.0975 1.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 2 2 2 7 1 17 17 25 22 22 23 21 21 24 20 20 22 20 20 21 30 30 31 29 29 32 31 33 33 33 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 25 25 25 27 27 27 29 29 29 31 31 31 33 34 34 34 34 34 34 17 19 19 17 18 18 4 6 6 3 8 8 10 19 19 9 11 11 13 18 18 12 14 14 6 15 15 8 16 16 2 20 20 7 37 37 5 25 27 27 23 27 27 24 25 25 22 26 26 21 28 28 31 38 38 32 33 33 34 35 36 37 36 37 37 108.519 122.9423 128.5372 107.3764 122.0045 130.6183 109.2931 118.8595 131.8456 110.4615 119.3153 130.2228 119.7309 123.6267 116.6424 117.7247 121.8426 120.4326 119.4372 124.1822 116.3804 117.8256 121.4982 120.6761 119.4908 119.671 120.838 119.0224 119.9057 121.071 104.3395 118.9387 136.7039 117.6415 115.682 111.7474 117.3548 133.755 120.7399 105.4743 130.2886 106.7797 122.9316 130.7382 106.6351 122.6266 110.4625 122.627 126.1297 110.6116 118.0366 131.3387 119.6299 119.1985 121.1684 122.0341 122.2818 115.6323 115.8735 111.2571 106.6698 111.1801 108.3762 109.3487 109.9367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 18 18 37 37 34 34 21 21 -1 -2 174.4504 estimate D2E/DX2|estimate D2E/DX2 187.6773 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 17 17 19 19 3 3 19 19 3 17 17 17 18 18 4 4 18 18 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 19 19 9 10 3 3 11 11 13 13 18 18 12 12 13 13 4 4 14 14 1 1 2 2 2 2 2 7 7 7 17 17 27 27 17 17 25 25 23 23 27 27 22 22 23 23 21 21 24 24 30 30 38 38 29 32 31 31 31 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 29 29 29 29 31 31 33 33 33 3 3 3 3 17 17 17 17 19 19 4 4 4 4 17 17 17 17 18 18 18 18 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 19 19 9 9 9 9 12 12 12 12 18 18 18 18 12 12 12 12 20 20 20 20 34 34 34 34 34 34 25 25 25 25 27 27 27 27 22 22 22 22 27 27 27 27 25 25 25 25 31 31 31 31 33 33 34 34 34 4 6 4 6 2 20 2 20 5 5 3 8 3 8 1 20 1 20 7 37 7 37 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 1 5 15 5 15 8 16 8 16 2 37 2 37 7 16 7 16 25 27 25 27 33 35 36 33 35 36 22 26 22 26 21 28 21 28 24 25 24 25 20 28 20 28 20 26 20 26 32 33 32 33 34 34 35 36 37 -0.3818 -179.9544 179.1993 -0.3734 0.8642 179.5751 -178.6864 0.0246 0.3087 179.8009 0.8592 -179.3351 -178.8361 0.9696 -1.0359 -179.3908 178.6237 0.2688 -0.8924 134.8278 179.4907 -44.7891 -0.3096 179.9123 179.188 -0.5901 0.1289 -179.9993 -179.3296 0.5421 -0.2402 179.8542 179.5214 -0.3842 179.7585 -0.0733 -0.2186 179.9497 -0.011 -179.9887 0.1458 179.9755 -179.7279 0.1018 -179.2701 0.3678 0.5817 -179.7804 0.1195 -137.2392 179.9755 42.6168 -0.4825 179.8839 179.4239 -0.2096 -179.7748 -2.1189 -1.5961 176.0598 22.4494 -97.2122 140.7225 159.2201 39.5585 -82.5068 175.9317 5.4883 -1.9779 -172.4213 -176.7632 2.0688 1.4802 -179.6878 -0.8502 179.2623 179.1146 -0.773 -0.4415 -179.0684 179.5264 0.8996 1.7429 171.7738 -178.156 -8.125 0.1181 -177.1509 179.461 2.1919 -169.4795 13.0882 62.0207 -179.9711 -60.1196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 410 A 388 A 662 410 1691.2159958394 38 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 41 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00282 0.00353 0.00601 0.00699 0.00986 0.01221 0.01440 0.01445 0.01573 0.01638 0.01799 0.01828 0.01891 0.02008 0.02088 0.02103 0.02124 0.02160 0.02167 0.02176 0.02198 0.02275 0.02334 0.02354 0.02384 0.02458 0.02777 0.02949 0.02992 0.03302 0.03416 0.04819 0.05786 0.06114 0.07831 0.10525 0.11476 0.12254 0.14915 0.15783 0.15846 0.15979 0.15996 0.16000 0.16001 0.16003 0.16011 0.16012 0.16023 0.16151 0.16299 0.18845 0.21621 0.21911 0.22097 0.22386 0.22486 0.23301 0.23452 0.24151 0.24363 0.24638 0.25105 0.25350 0.26698 0.27241 0.28669 0.31103 0.33303 0.33576 0.33795 0.33986 0.34066 0.34187 0.34393 0.34395 0.34540 0.34644 0.34655 0.34663 0.34850 0.35346 0.35399 0.35470 0.36189 0.39140 0.41521 0.43394 0.43815 0.43955 0.44172 0.44578 0.44821 0.46183 0.46664 0.46875 0.47804 0.50694 0.53241 0.53439 0.53747 0.54698 0.56023 0.57123 0.57827 0.70746 1.38739 -1.20467923e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.69033 2.93296 2.54781 2.71121 2.93808 2.54379 2.77838 2.62110 2.62207 2.64046 2.07004 2.52008 2.64534 2.06670 2.64020 2.07392 2.51725 2.63932 2.06677 2.06234 2.06247 2.90497 4.42661 2.55271 2.56037 2.57740 2.05099 2.58853 2.05095 2.59878 1.94539 1.96439 2.05891 2.51488 2.06399 2.06842 2.57356 2.68097 2.08238 2.07326 2.08096 1.89820 2.13757 2.24741 1.87446 2.11719 2.29153 1.90779 2.07943 2.29596 1.93089 2.08873 2.26357 2.09140 2.15739 2.03439 2.05551 2.12475 2.10292 2.08425 2.16953 2.02939 2.05868 2.11856 2.10594 2.08329 2.08929 2.11060 2.07196 2.09559 2.11563 1.81339 2.05662 2.41314 2.06024 2.34045 1.81755 2.05317 2.35438 2.08698 1.84180 2.27842 1.85981 2.14496 2.28256 1.86582 2.13481 1.92548 2.17071 2.18550 1.93184 2.06266 2.28851 2.08874 2.07490 2.11945 2.15074 2.12245 2.00824 2.02432 1.92808 1.86359 1.91402 1.89929 1.93770 1.91968 2.67591 3.59080 0.00441 -3.13885 -3.13860 0.00133 -0.00831 3.12558 3.13481 -0.01448 -0.00062 3.13925 -0.00709 3.13645 3.13174 -0.00791 0.00921 -3.12215 -3.12924 0.02258 0.00772 -2.68635 -3.13738 0.45173 0.00176 3.14115 -3.13789 0.00150 -0.00097 3.14110 3.13853 -0.00259 0.00176 -3.14021 -3.13746 0.00375 -3.14088 0.00035 0.00073 -3.14122 -0.00041 3.14120 0.00001 -3.14122 3.14113 -0.00010 3.13457 -0.00354 -0.00430 3.14078 -0.00168 2.81368 -3.14063 -0.32527 0.00397 -3.14115 -3.13725 0.00081 -3.11025 0.02263 0.02012 -3.13019 -0.95422 -2.88422 0.89948 2.38654 0.45654 -2.04295 3.12755 0.04218 -0.00618 -3.09155 -3.13053 -0.00686 0.00466 3.12832 -0.00401 3.13896 3.13783 -0.00238 -0.00142 -3.12203 3.14040 0.01979 0.00543 3.09022 -3.13493 -0.05014 -0.00947 -3.08430 3.11735 0.04252 -2.89231 0.31093 1.10966 -3.11094 -1.03162 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00005 -0.00002 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00004 0.00000 0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00009 0.00002 0.00002 -0.00006 -0.00001 0.00000 -0.00003 -0.00005 -0.00004 -0.00007 -0.00005 -0.00004 0.00002 0.00003 0.00004 -0.00000 -0.00001 -0.00006 0.00001 -0.00001 0.00004 0.00001 -0.00000 0.00005 0.00002 0.00008 -0.00002 -0.00003 -0.00004 -0.00005 0.00000 -0.00000 -0.00000 -0.00001 -0.00011 -0.00011 -0.00005 -0.00006 -0.00005 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 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0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 -0.00008 0.00002 -0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00008 0.00001 0.00000 -0.00007 -0.00024 -0.00024 -0.00025 -0.00015 -0.00015 -0.00015 -0.00006 -0.00004 0.00001 0.00003 0.00005 0.00001 -0.00000 -0.00004 0.00003 -0.00001 0.00005 0.00001 -0.00000 0.00004 0.00002 0.00006 -0.00001 -0.00003 -0.00005 -0.00006 0.00001 -0.00001 0.00000 -0.00001 -0.00007 -0.00008 0.00001 -0.00000 0.00000 2.69034 2.93294 2.54781 2.71121 2.93807 2.54379 2.77838 2.62110 2.62207 2.64046 2.07004 2.52008 2.64534 2.06670 2.64019 2.07392 2.51726 2.63932 2.06677 2.06234 2.06247 2.90497 4.42663 2.55271 2.56037 2.57740 2.05099 2.58853 2.05095 2.59878 1.94539 1.96438 2.05891 2.51489 2.06398 2.06842 2.57356 2.68097 2.08238 2.07326 2.08096 1.89820 2.13758 2.24741 1.87446 2.11720 2.29152 1.90779 2.07943 2.29596 1.93089 2.08872 2.26358 2.09140 2.15739 2.03439 2.05551 2.12475 2.10292 2.08426 2.16954 2.02939 2.05868 2.11857 2.10594 2.08330 2.08929 2.11060 2.07197 2.09559 2.11563 1.81340 2.05664 2.41311 2.06023 2.34038 1.81759 2.05317 2.35439 2.08697 1.84180 2.27842 1.85980 2.14496 2.28256 1.86582 2.13480 1.92548 2.17072 2.18548 1.93184 2.06267 2.28850 2.08874 2.07490 2.11944 2.15074 2.12246 2.00824 2.02432 1.92808 1.86358 1.91402 1.89928 1.93771 1.91969 2.67593 3.59081 0.00439 -3.13886 -3.13861 0.00132 -0.00830 3.12554 3.13482 -0.01452 -0.00061 3.13926 -0.00710 3.13642 3.13174 -0.00793 0.00921 -3.12208 -3.12925 0.02264 0.00773 -2.68624 -3.13736 0.45186 0.00177 3.14119 -3.13788 0.00154 -0.00096 3.14111 3.13854 -0.00258 0.00177 -3.14019 -3.13748 0.00374 -3.14089 0.00034 0.00072 -3.14124 -0.00041 3.14120 0.00001 -3.14121 3.14114 -0.00009 3.13454 -0.00356 -0.00432 3.14076 -0.00167 2.81360 -3.14060 -0.32534 0.00397 -3.14115 -3.13725 0.00081 -3.11016 0.02264 0.02012 -3.13026 -0.95446 -2.88446 0.89923 2.38639 0.45639 -2.04310 3.12749 0.04214 -0.00617 -3.09152 -3.13048 -0.00685 0.00466 3.12828 -0.00398 3.13894 3.13788 -0.00237 -0.00142 -3.12199 3.14042 0.01985 0.00542 3.09019 -3.13497 -0.05020 -0.00946 -3.08431 3.11735 0.04251 -2.89238 0.31085 1.10966 -3.11095 -1.03162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000752 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.253826e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 18 20 20 21 21 21 22 22 25 27 29 29 29 31 31 33 34 34 34 3 17 19 4 17 18 4 6 8 9 10 19 9 11 12 13 18 12 14 15 16 20 37 25 27 22 23 27 24 25 26 28 30 31 38 32 33 34 35 36 37 1.4237 1.5521 1.3482 1.4347 1.5548 1.3461 1.4703 1.387 1.3875 1.3973 1.0954 1.3336 1.3999 1.0937 1.3971 1.0975 1.3321 1.3967 1.0937 1.0913 1.0914 1.5372 2.3425 1.3508 1.3549 1.3639 1.0853 1.3698 1.0853 1.3752 1.0295 1.0395 1.0895 1.3308 1.0922 1.0946 1.3619 1.4187 1.102 1.0971 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 2 2 2 7 1 17 17 25 22 22 23 21 21 24 20 20 22 20 20 21 30 30 31 29 29 32 31 33 33 33 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 25 25 25 27 27 27 29 29 29 31 31 31 33 34 34 34 34 34 34 17 19 19 17 18 18 4 6 6 3 8 8 10 19 19 9 11 11 13 18 18 12 14 14 6 15 15 8 16 16 2 20 20 7 37 37 5 25 27 27 23 27 27 24 25 25 22 26 26 21 28 28 31 38 38 32 33 33 34 35 36 37 36 37 37 108.759 122.4738 128.7671 107.3986 121.306 131.2952 109.3082 119.1427 131.549 110.6319 119.6752 129.6928 119.8285 123.6094 116.5621 117.772 121.7393 120.4887 119.419 124.3052 116.2756 117.9538 121.3845 120.6617 119.364 119.7075 120.9285 118.7146 120.0684 121.2167 103.8994 117.8357 138.2626 118.0433 134.0976 104.1379 117.638 134.8959 119.5751 105.5275 130.5437 106.559 122.8973 130.7809 106.9037 122.3154 110.3221 124.3724 125.2197 110.6865 118.1815 131.1219 119.6762 118.8832 121.4353 123.2285 121.6073 115.0637 115.9848 110.4709 106.7756 109.6653 108.8211 111.0223 109.9898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 18 37 34 21 -1 153.3185 -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 17 17 19 19 3 3 19 19 3 17 17 17 18 18 4 4 18 18 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 19 19 9 10 3 3 11 11 13 13 18 18 12 12 13 13 4 4 14 14 1 1 2 2 2 2 2 7 7 7 17 17 27 27 17 17 25 25 23 23 27 27 22 22 23 23 21 21 24 24 30 30 38 38 29 32 31 31 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 29 29 29 29 31 31 33 33 3 3 3 3 17 17 17 17 19 19 4 4 4 4 17 17 17 17 18 18 18 18 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 19 19 9 9 9 9 12 12 12 12 18 18 18 18 12 12 12 12 20 20 20 20 34 34 34 34 34 34 25 25 25 25 27 27 27 27 22 22 22 22 27 27 27 27 25 25 25 25 31 31 31 31 33 33 34 34 4 6 4 6 2 20 2 20 5 5 3 8 3 8 1 20 1 20 7 37 7 37 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 1 5 15 5 15 8 16 8 16 2 37 2 37 7 16 7 16 25 27 25 27 33 35 36 33 35 36 22 26 22 26 21 28 21 28 24 25 24 25 20 28 20 28 20 26 20 26 32 33 32 33 34 34 35 36 0.2527 -179.8426 -179.8283 0.0764 -0.4761 179.0828 179.6115 -0.8296 -0.0357 179.866 -0.4064 179.7054 179.4352 -0.453 0.5279 -178.8861 -179.292 1.294 0.4424 -153.9164 -179.7587 25.8825 0.1007 179.9745 -179.7881 0.0857 -0.0555 179.972 179.8243 -0.1483 0.1006 -179.9209 -179.7634 0.2151 -179.9593 0.0199 0.0418 -179.9789 -0.0237 179.9774 0.0006 -179.9784 179.9735 -0.0055 179.5975 -0.2029 -0.2463 179.9532 -0.0964 161.2118 -179.9447 -18.6365 0.2272 -179.9747 -179.7514 0.0466 -178.2042 1.2967 1.1526 -179.3465 -54.6726 -165.2537 51.5362 136.7388 26.1577 -117.0524 179.1955 2.4169 -0.3539 -177.1326 -179.3659 -0.3933 0.2671 179.2398 -0.2298 179.8491 179.7845 -0.1365 -0.0814 -178.8792 179.9317 1.1338 0.3113 177.0566 -179.618 -2.8727 -0.5426 -176.7172 178.6108 2.4362 -165.7174 17.8148 63.5788 -178.2439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0293582654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.0083999999999 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0.3648501 0.2418596 0.1566708 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= 409 409 409 409 409 MxSgAt= 38 MxSgA2= 38. 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= 409 409 409 409 409 MxSgAt= 38 MxSgA2= 38. 1 0.7677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C C C H H C H H H H B N N C C C H H N H N H C H C H O C H H H H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 13 13 13 1 1 14 1 14 1 13 1 13 1 17 13 1 1 1 1 -0.03315 -0.03636 0.01264 0.01312 -0.01602 -0.01533 -0.01600 -0.01556 0.02011 0.00061 0.00061 0.02025 0.00061 0.00063 -0.00168 -0.00169 0.04427 0.02464 0.02481 -0.03650 -0.00370 0.00161 -0.00024 -0.00060 0.02948 -0.00142 0.03321 -0.00168 0.00087 -0.00005 0.00257 0.00026 0.00021 0.00029 -0.00000 0.00000 -0.00000 -0.00004 -37.26396 -40.87037 14.20948 14.74444 -18.01432 -17.22923 -17.98374 -17.49654 22.61207 2.73232 2.74522 22.76871 2.73828 2.81724 -7.49758 -7.54515 63.49653 7.96056 8.01659 -41.03187 -4.16439 1.80734 -1.06343 -2.69479 9.52583 -6.35010 10.72920 -7.52620 0.97289 -0.24383 2.88897 1.14253 -0.13020 0.33067 -0.01003 0.00804 -0.00569 -0.18186 -13.29671 -14.58356 5.07030 5.26118 -6.42796 -6.14782 -6.41704 -6.24320 8.06855 0.97496 0.97956 8.12444 0.97709 1.00526 -2.67532 -2.69230 22.65714 2.84052 2.86052 -14.64119 -1.48596 0.64490 -0.37946 -0.96157 3.39905 -2.26587 3.82845 -2.68553 0.34715 -0.08700 1.03085 0.40768 -0.04646 0.11799 -0.00358 0.00287 -0.00203 -0.06489 -12.42992 -13.63289 4.73977 4.91822 -6.00893 -5.74705 -5.99873 -5.83622 7.54257 0.91140 0.91571 7.59483 0.91339 0.93973 -2.50092 -2.51679 21.18016 2.65536 2.67405 -13.68676 -1.38909 0.60286 -0.35472 -0.89889 3.17748 -2.11816 3.57888 -2.51047 0.32452 -0.08133 0.96366 0.38111 -0.04343 0.11030 -0.00335 0.00268 -0.00190 -0.06066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 -0.001311 0.001076 -0.037410 -0.043207 0.024197 0.019525 0.020680 0.016828 -0.042141 0.002907 0.001567 -0.047863 0.000584 -0.001333 0.004920 -0.004541 -0.100886 -0.079962 -0.072275 0.007655 -0.002771 -0.013590 -0.000763 0.004848 -0.082989 -0.004519 -0.098565 0.004959 -0.001308 -0.000100 0.005164 0.000951 0.003276 0.000857 0.000176 0.000614 0.001423 0.001234 0.009169 0.015194 -0.055236 -0.052823 0.021751 0.023876 0.026732 0.028860 -0.059377 -0.001052 0.000331 -0.055345 0.001584 0.003746 -0.005268 0.005727 -0.134756 -0.088277 -0.089806 0.001510 -0.005742 -0.020396 0.002786 -0.003528 -0.103610 0.008881 -0.110416 -0.000135 -0.001588 -0.001516 -0.002492 -0.001838 -0.000422 0.000284 0.000256 0.000259 0.000810 -0.001309 -0.007858 -0.016270 0.092646 0.096030 -0.045949 -0.043401 -0.047412 -0.045688 0.101518 -0.001855 -0.001898 0.103207 -0.002169 -0.002413 0.000348 -0.001186 0.235641 0.168238 0.162081 -0.009165 0.008513 0.033986 -0.002023 -0.001320 0.186599 -0.004362 0.208981 -0.004824 0.002896 0.001615 -0.002672 0.000888 -0.002854 -0.001140 -0.000432 -0.000873 -0.002234 0.000076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 0.002571 0.004953 0.005367 0.000782 -0.000544 0.001219 -0.006142 -0.003535 0.008263 0.001063 0.002480 0.001600 -0.002339 -0.001646 0.006946 -0.007066 0.010885 0.005819 0.012250 -0.003183 -0.001074 0.000154 -0.002092 0.000489 0.006898 0.005938 0.009832 0.007108 0.001002 -0.000365 -0.000394 0.001667 0.002310 0.001529 0.000979 0.001107 0.002193 -0.000461 -0.002115 -0.008630 0.042829 0.042034 -0.023518 -0.021477 -0.020006 -0.019519 0.047386 -0.001721 -0.001480 0.047630 -0.000612 -0.000184 -0.002411 0.001823 0.116621 0.066442 0.076143 -0.010325 0.004476 0.014170 -0.000028 -0.001661 0.071285 -0.000748 0.086053 -0.004208 0.003822 0.001668 0.003034 0.003679 0.001598 0.000784 0.000727 0.000224 0.001015 0.001517 -0.002581 -0.002887 0.015850 0.015525 -0.008416 -0.008463 -0.005348 -0.006846 0.016692 -0.000466 -0.001051 0.016536 0.000300 -0.000120 -0.001585 0.001444 0.032057 0.021715 0.029561 0.000246 0.003518 0.005879 -0.000134 0.000064 0.029876 -0.002506 0.053750 -0.002481 0.003692 -0.000750 -0.000283 0.002817 0.000782 0.000729 0.000748 0.000229 0.000683 0.000070 0.2408 0.1049 0.9649 0.9398 -0.2735 -0.2048 0.2424 0.9561 -0.1645 -0.0087 -0.0016 0.0103 -1.163 -0.214 1.377 -0.415 -0.077 0.492 -0.388 -0.072 0.459 1 C 13 0.3765 0.0231 0.9261 0.8529 -0.3989 -0.3368 0.3617 0.9167 -0.1699 -0.0199 0.0022 0.0177 -2.664 0.291 2.373 -0.95 0.104 0.847 -0.889 0.097 0.792 2 C 13 -0.1122 0.991 -0.0729 0.9517 0.086 -0.2949 0.286 0.1024 0.9528 -0.057 -0.0502 0.1072 -7.65 -6.736 14.386 -2.73 -2.404 5.133 -2.552 -2.247 4.799 3 C 13 0.6974 0.6687 -0.2577 -0.6658 0.7377 0.1123 0.2652 0.0933 0.9597 -0.058 -0.0512 0.1092 -7.782 -6.866 14.648 -2.777 -2.45 5.227 -2.596 -2.29 4.886 4 C 13 0.287 0.1078 0.9518 -0.2278 0.9728 -0.0415 0.9304 0.2049 -0.3038 -0.054 0.0222 0.0318 -7.245 2.984 4.261 -2.585 1.065 1.521 -2.417 0.995 1.421 5 C 13 0.2888 0.1031 0.9518 -0.6289 0.77 0.1074 0.7219 0.6296 -0.2872 -0.0508 0.0217 0.0291 -6.821 2.912 3.909 -2.434 1.039 1.395 -2.275 0.971 1.304 6 C 13 0.2662 0.0845 0.9602 0.7096 0.657 -0.2545 -0.6523 0.7492 0.115 -0.0534 0.0222 0.0313 -7.17 2.975 4.195 -2.558 1.062 1.497 -2.392 0.992 1.399 7 C 13 0.2761 0.0931 0.9566 0.9366 0.1971 -0.2895 -0.2155 0.9759 -0.0328 -0.052 0.0221 0.0299 -6.976 2.968 4.008 -2.489 1.059 1.43 -2.327 0.99 1.337 8 C 13 -0.4431 0.8957 0.0368 0.8491 0.4325 -0.3034 0.2877 0.1032 0.9521 -0.0628 -0.0549 0.1176 -8.424 -7.363 15.787 -3.006 -2.627 5.633 -2.81 -2.456 5.266 9 C 13 0.2875 0.1008 0.9525 -0.2537 0.967 -0.0257 0.9236 0.2342 -0.3035 -0.0024 -0.0013 0.0037 -1.293 -0.703 1.997 -0.461 -0.251 0.712 -0.431 -0.235 0.666 10 H 1 0.2855 0.1052 0.9526 -0.5885 0.8037 0.0877 0.7564 0.5857 -0.2914 -0.0025 -0.0016 0.0041 -1.311 -0.853 2.165 -0.468 -0.305 0.772 -0.437 -0.285 0.722 11 H 1 0.8524 0.4367 -0.2875 -0.4448 0.8947 0.0403 0.2749 0.0935 0.9569 -0.0631 -0.0554 0.1185 -8.469 -7.434 15.902 -3.022 -2.652 5.674 -2.825 -2.48 5.304 12 C 13 0.2759 0.0918 0.9568 0.7258 0.6327 -0.27 -0.6302 0.7689 0.1079 -0.0023 -0.0012 0.0035 -1.236 -0.655 1.891 -0.441 -0.234 0.675 -0.412 -0.218 0.631 13 H 1 0.2884 0.0947 0.9528 0.9147 0.2671 -0.3034 -0.2832 0.959 -0.0095 -0.0025 -0.0018 0.0042 -1.324 -0.935 2.259 -0.472 -0.334 0.806 -0.442 -0.312 0.753 14 H 1 -0.4461 0.8942 0.0374 0.2878 0.1038 0.9521 0.8474 0.4355 -0.3036 -0.0088 -6.0E-4 0.0094 -4.695 -0.295 4.99 -1.675 -0.105 1.781 -1.566 -0.099 1.665 15 H 1 0.8504 0.4414 -0.2864 0.2755 0.0903 0.9571 -0.4483 0.8928 0.0448 -0.0088 -5.0E-4 0.0093 -4.707 -0.28 4.988 -1.68 -0.1 1.78 -1.57 -0.093 1.664 16 H 1 -0.6506 0.7466 0.1389 0.6987 0.6601 -0.2757 0.2976 0.0823 0.9511 -0.1383 -0.1366 0.2749 -23.675 -23.392 47.067 -8.448 -8.347 16.795 -7.897 -7.803 15.7 17 B 11 0.9695 -0.0547 -0.2387 0.0335 0.9952 -0.0923 0.2426 0.0815 0.9667 -0.0966 -0.0901 0.1867 -3.728 -3.475 7.202 -1.33 -1.24 2.57 -1.243 -1.159 2.402 18 N 14 0.7644 -0.6264 -0.1528 0.5791 0.7711 -0.2646 0.2836 0.1137 0.9522 -0.0975 -0.0907 0.1883 -3.762 -3.5 7.262 -1.342 -1.249 2.591 -1.255 -1.167 2.422 19 N 14 0.4355 0.0744 0.8971 0.1901 0.9665 -0.1724 0.8799 -0.2456 -0.4068 -0.0142 8.0E-4 0.0133 -1.9 0.113 1.787 -0.678 0.04 0.638 -0.634 0.038 0.596 20 C 13 0.4656 0.8292 -0.3093 0.8331 -0.5286 -0.1629 0.2985 0.1818 0.9369 -0.0077 -0.003 0.0106 -1.028 -0.398 1.425 -0.367 -0.142 0.509 -0.343 -0.133 0.475 21 C 13 0.2986 0.938 -0.1758 0.9178 -0.3328 -0.2167 0.2618 0.0966 0.9603 -0.0214 -0.017 0.0384 -2.878 -2.28 5.158 -1.027 -0.814 1.841 -0.96 -0.761 1.721 22 C 13 0.2194 0.1218 0.968 0.8807 0.4022 -0.2502 -0.4199 0.9074 -0.019 -0.002 -0.0017 0.0038 -1.092 -0.912 2.004 -0.39 -0.326 0.715 -0.364 -0.304 0.669 23 H 1 -0.0741 0.9938 -0.0829 0.2371 0.0983 0.9665 0.9686 0.052 -0.2429 -0.0036 -0.0017 0.0053 -1.905 -0.918 2.823 -0.68 -0.328 1.007 -0.635 -0.306 0.942 24 H 1 0.0567 0.9918 -0.1148 0.9692 -0.0823 -0.232 0.2395 0.0981 0.9659 -0.1067 -0.1006 0.2073 -4.114 -3.881 7.996 -1.468 -1.385 2.853 -1.372 -1.295 2.667 25 N 14 0.9262 -0.3657 -0.092 0.1441 0.1177 0.9825 0.3485 0.9233 -0.1617 -0.0068 -0.0048 0.0116 -3.622 -2.546 6.168 -1.293 -0.908 2.201 -1.208 -0.849 2.057 26 H 1 0.7433 0.6031 -0.2894 -0.6214 0.7827 0.0351 0.2477 0.1537 0.9566 -0.1241 -0.1158 0.2399 -4.786 -4.467 9.252 -1.708 -1.594 3.301 -1.596 -1.49 3.086 27 N 14 0.3888 -0.0776 0.9181 -0.4788 0.8343 0.2732 0.7872 0.5458 -0.2872 -0.0064 -0.005 0.0114 -3.413 -2.682 6.094 -1.218 -0.957 2.175 -1.138 -0.895 2.033 28 H 1 0.5482 0.5918 -0.591 0.7172 -0.6962 -0.0319 0.4303 0.4063 0.8061 -0.0043 -0.0025 0.0068 -0.583 -0.329 0.912 -0.208 -0.117 0.325 -0.195 -0.11 0.304 29 C 13 -0.0175 0.9731 0.2299 0.861 0.1315 -0.4912 0.5082 -0.1893 0.8402 -0.0017 -0.0011 0.0028 -0.9 -0.591 1.49 -0.321 -0.211 0.532 -0.3 -0.197 0.497 30 H 1 -0.3163 0.1152 0.9417 0.0875 0.9919 -0.092 0.9446 -0.0533 0.3238 -0.0037 -0.0025 0.0062 -0.5 -0.336 0.836 -0.178 -0.12 0.298 -0.167 -0.112 0.279 31 C 13 0.2381 0.7339 -0.6361 0.739 -0.5619 -0.3717 0.6303 0.3816 0.6761 -0.0037 -0.0022 0.0059 -1.995 -1.157 3.152 -0.712 -0.413 1.125 -0.665 -0.386 1.051 32 H 1 -0.2011 -0.1043 0.974 -0.4348 0.9005 0.0066 0.8778 0.4222 0.2264 -0.0033 -0.0015 0.0048 0.236 0.111 -0.347 0.084 0.04 -0.124 0.079 0.037 -0.116 33 O 17 -0.1417 -0.2729 0.9516 -0.6641 0.7391 0.1131 0.7341 0.6159 0.2859 -0.0015 -0.001 0.0024 -0.197 -0.131 0.328 -0.07 -0.047 0.117 -0.066 -0.044 0.109 34 C 13 -0.3262 -0.2945 0.8982 0.7107 -0.7029 0.0276 0.6233 0.6474 0.4387 -9.0E-4 -8.0E-4 0.0017 -0.502 -0.407 0.91 -0.179 -0.145 0.325 -0.168 -0.136 0.304 35 H 1 -0.017 -0.1756 0.9843 -0.6569 0.7442 0.1214 0.7538 0.6445 0.128 -9.0E-4 -7.0E-4 0.0016 -0.49 -0.363 0.853 -0.175 -0.13 0.304 -0.163 -0.121 0.285 36 H 1 -0.2215 -0.0542 0.9736 -0.6318 0.7685 -0.1009 0.7428 0.6375 0.2045 -0.0025 -0.0011 0.0036 -1.335 -0.577 1.912 -0.476 -0.206 0.682 -0.445 -0.193 0.638 37 H 1 7.70123036e-01 -3.99936217e-01 -2.31885209e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6 6 6 6 6 6 6 6 6 1 1 6 1 1 1 1 5 7 7 6 6 6 1 1 7 1 7 1 6 1 6 1 8 6 1 1 1 1 0.000095736 -0.000478129 0.000267813 0.000072010 -0.000390950 -0.000056716 -0.000396745 0.000332798 -0.000073219 0.000203690 0.000036752 -0.000224542 0.001264646 0.000166526 0.000339135 0.000268467 0.000124563 0.000081933 0.000744167 -0.000930965 0.000063731 -0.000116515 -0.000055298 0.000066245 -0.000348674 -0.000090910 -0.000081459 -0.000072920 -0.000011481 0.000003091 -0.000033749 -0.000050886 -0.000034136 -0.000210809 0.000168112 -0.000010870 -0.000026271 0.000060084 0.000031569 0.000011559 -0.000043373 -0.000007970 -0.000004270 0.000031921 -0.000005146 0.000013840 -0.000009850 0.000024558 -0.000266001 0.000348084 -0.000067149 -0.000457691 0.000908565 0.000026888 -0.000499892 0.000187773 -0.000176661 -0.000732295 -0.000491192 -0.000016030 0.000064630 0.000365455 0.000327058 -0.000650962 0.000115635 -0.000407075 0.000079992 -0.000051701 -0.000079492 -0.000071859 -0.000105784 0.000012215 0.001453478 0.000451537 0.000883451 -0.000520401 -0.000096728 0.000041429 0.000483620 -0.000071670 -0.000677899 -0.000442987 0.000050916 -0.000076455 0.000457611 0.002208494 0.001340230 -0.000069996 -0.000088165 0.000151366 -0.000171011 -0.000260393 -0.000305682 0.000607752 -0.000239531 0.000265846 -0.000457700 -0.002232945 -0.001547157 -0.000231469 0.000740376 0.000798429 -0.000176058 0.000230879 0.000118148 0.000301187 -0.000312638 -0.000351035 -0.000162688 -0.000417165 -0.000562293 -0.000001421 -0.000098718 -0.000082147 0.002232945 0.000506227 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7677 0.7677 0.7677 0.7676 0.7675 0.7674 0.7673 0.7675 0.7675 0.7676 0.7676 0.7675 0.7675 0.7675 0.7675 0.7676 0.7676 0.7676 0.7677 0.7676 0.7676 0.7676 0.7676 0.7676 0.7677 0.7677 0.7677 0.7677 0.7677 0.7677 0.7677 0.7677 0.7677 0.7677 0.7677 0.7677 0.7677 0.7677 0.7677 open 1 1 1 -937.417118700541 -937.417118987297 -0.000000286755 -937.417119008718 -0.000000021421 -937.417119009395 -0.000000000677 -937.417119009784 -0.000000000389 -937.417119009807 -0.000000000023 -937.417119010 6 0.7677 9.275666620570e+02 -5.515372414071e+03 1.980982786642e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572517634 LenY= 1572349093 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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1.41335 1.41558 1.41767 1.42417 1.43038 1.44131 1.46051 1.46953 1.50156 1.51404 1.52063 1.57879 1.58692 1.59139 1.59435 1.60389 1.61951 1.62889 1.64662 1.66840 1.68665 1.70828 1.71227 1.76453 1.77905 1.78018 1.78512 1.79623 1.79646 1.81242 1.81684 1.82645 1.83773 1.84380 1.84518 1.84976 1.86468 1.86838 1.87332 1.88160 1.88899 1.89327 1.89751 1.90790 1.90830 1.92582 1.93330 1.93897 1.94688 1.95149 1.96189 1.97969 1.99547 2.00457 2.01719 2.02007 2.02676 2.03126 2.04235 2.04828 2.06696 2.07100 2.07972 2.08229 2.08609 2.10619 2.11433 2.11937 2.13355 2.14240 2.16600 2.18916 2.21448 2.22547 2.23942 2.25146 2.25416 2.25766 2.25919 2.26760 2.30344 2.30946 2.34108 2.34223 2.34912 2.35530 2.36955 2.37709 2.40560 2.40872 2.41983 2.43643 2.44543 2.45807 2.48056 2.48226 2.49491 2.50042 2.51377 2.52300 2.54135 2.55304 2.55994 2.57671 2.60009 2.61075 2.66446 2.69533 2.71260 2.72520 2.72822 2.73955 2.74715 2.75777 2.76749 2.80335 2.80901 2.81180 2.81954 2.84174 2.85219 2.85915 2.87058 2.91559 2.92710 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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)|Beta|Orbitals: 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AuxInfo=1/0/N:9,12,6,8,5,7,21,22,3,4,1,2,20,17,19,18,27,25;29,34,31,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2;1.3,3.3/rA:38nC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2C3C3C3HHNHNHC3HC3HOCHHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s2s7;s1s5;s17;;s21;s21;s22;s20s22;s25;s20s21;s27;;s29;s29;s31;s31;s33;s34;s34;s34;s29;/rC:1.6236,1.3082,-.2774;.7157,-.9353,.0809;2.6907,.4058,-.0055;2.1445,-.9419,.2111;3.0848,3.0631,-.4993;3.9922,.885,.0135;.6461,-3.1907,.5057;2.8022,-2.1284,.5022;4.1894,2.2475,-.2401;3.2304,4.1302,-.6994;4.8436,.2298,.2181;2.032,-3.2833,.6559;.0303,-4.0923,.6175;3.8901,-2.1653,.6088;5.1918,2.6791,-.2383;2.4941,-4.245,.8857;.2845,.5247,-.2353;-.0052,-2.0627,.2267;1.8277,2.6185,-.5204;-1.0143,1.3094,-.4812;-2.2101,3.1527,-.9236;-3.0823,2.1169,-.76;-2.3915,4.1992,-1.1469;-4.1661,2.0882,-.8099;-2.3287,.9977,-.4942;-2.7067,.0642,-.2813;-.9534,2.6359,-.75;-.0183,3.0892,-.7759;-3.3563,-.7139,2.5313;-2.9359,-.7852,3.5339;-2.9566,-1.5626,1.5874;-2.2069,-2.3414,1.7594;-3.4062,-1.4677,.3054;-3.1645,-2.5938,-.523;-3.7024,-3.4762,-.1404;-3.5551,-2.3449,-1.5176;-2.0817,-2.7857,-.581;-4.0905,.0669,2.3214; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 108 C1[X(C16H16BN4O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.0083999999999 AuxInfo=1/0/N:9,12,6,8,5,7,21,22,3,4,1,2,20,17,19,18,27,25;29,34,31,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2;1.3,3.3/rA:38nC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2C3C3C3HHNHNHC3HC3HOCHHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s2s7;s1s5;s17;;s21;s21;s22;s20s22;s25;s20s21;s27;;s29;s29;s31;s31;s33;s34;s34;s34;s29;/rC:1.6236,1.3081,-.2774;.7157,-.9353,.0809;2.6907,.4058,-.0055;2.1445,-.9419,.2111;3.0848,3.0631,-.4993;3.9922,.885,.0135;.6461,-3.1907,.5057;2.8022,-2.1284,.5022;4.1894,2.2475,-.2401;3.2304,4.1302,-.6994;4.8436,.2298,.2181;2.032,-3.2833,.6559;.0303,-4.0923,.6175;3.8901,-2.1653,.6089;5.1918,2.6791,-.2383;2.4941,-4.245,.8857;.2845,.5247,-.2353;-.0052,-2.0627,.2267;1.8277,2.6185,-.5204;-1.0143,1.3094,-.4812;-2.2101,3.1527,-.9236;-3.0823,2.1169,-.76;-2.3915,4.1992,-1.1469;-4.1661,2.0882,-.8099;-2.3287,.9977,-.4942;-2.7067,.0642,-.2813;-.9534,2.6359,-.75;-.0183,3.0892,-.7759;-3.3563,-.7139,2.5313;-2.9359,-.7852,3.5339;-2.9566,-1.5626,1.5874;-2.2069,-2.3414,1.7594;-3.4062,-1.4677,.3054;-3.1645,-2.5938,-.523;-3.7024,-3.4762,-.1404;-3.5551,-2.3449,-1.5176;-2.0817,-2.7857,-.581;-4.0905,.0669,2.3214; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 12 12 12 1 1 14 1 14 1 12 1 12 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 0 0 0 1 1 2 1 2 1 0 1 0 1 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "28_OMe_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 18 20 20 21 21 21 22 22 25 27 29 29 29 31 31 33 34 34 34 3 17 19 4 17 18 4 6 8 9 10 19 9 11 12 13 18 12 14 15 16 20 37 25 27 22 23 27 24 25 26 28 30 31 38 32 33 34 35 36 37 1.4237 1.5521 1.3482 1.4347 1.5548 1.3461 1.4703 1.387 1.3875 1.3973 1.0954 1.3336 1.3999 1.0937 1.3971 1.0975 1.3321 1.3967 1.0937 1.0913 1.0914 1.5372 2.3425 1.3508 1.3549 1.3639 1.0853 1.3698 1.0853 1.3752 1.0295 1.0395 1.0895 1.3308 1.0922 1.0946 1.3619 1.4187 1.102 1.0971 1.1012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 2 2 2 7 1 17 17 25 22 22 23 21 21 24 20 20 22 20 20 21 30 30 31 29 29 32 31 33 33 33 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 25 25 25 27 27 27 29 29 29 31 31 31 33 34 34 34 34 34 34 17 19 19 17 18 18 4 6 6 3 8 8 10 19 19 9 11 11 13 18 18 12 14 14 6 15 15 8 16 16 2 20 20 7 37 37 5 25 27 27 23 27 27 24 25 25 22 26 26 21 28 28 31 38 38 32 33 33 34 35 36 37 36 37 37 108.759 122.4738 128.7671 107.3986 121.306 131.2952 109.3082 119.1427 131.549 110.6319 119.6752 129.6928 119.8285 123.6094 116.5621 117.772 121.7393 120.4887 119.419 124.3052 116.2756 117.9538 121.3845 120.6617 119.364 119.7075 120.9285 118.7146 120.0684 121.2167 103.8994 117.8357 138.2626 118.0433 134.0976 104.1379 117.638 134.8959 119.5751 105.5275 130.5437 106.559 122.8973 130.7809 106.9037 122.3154 110.3221 124.3724 125.2197 110.6865 118.1815 131.1219 119.6762 118.8832 121.4353 123.2285 121.6073 115.0637 115.9848 110.4709 106.7756 109.6653 108.8211 111.0223 109.9898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 18 18 37 37 34 34 21 21 -1 -2 153.3185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 205.7376 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 17 17 19 19 3 3 19 19 3 17 17 17 18 18 4 4 18 18 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 19 19 9 10 3 3 11 11 13 13 18 18 12 12 13 13 4 4 14 14 1 1 2 2 2 2 2 7 7 7 17 17 27 27 17 17 25 25 23 23 27 27 22 22 23 23 21 21 24 24 30 30 38 38 29 32 31 31 31 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 29 29 29 29 31 31 33 33 33 3 3 3 3 17 17 17 17 19 19 4 4 4 4 17 17 17 17 18 18 18 18 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 19 19 9 9 9 9 12 12 12 12 18 18 18 18 12 12 12 12 20 20 20 20 34 34 34 34 34 34 25 25 25 25 27 27 27 27 22 22 22 22 27 27 27 27 25 25 25 25 31 31 31 31 33 33 34 34 34 4 6 4 6 2 20 2 20 5 5 3 8 3 8 1 20 1 20 7 37 7 37 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 1 5 15 5 15 8 16 8 16 2 37 2 37 7 16 7 16 25 27 25 27 33 35 36 33 35 36 22 26 22 26 21 28 21 28 24 25 24 25 20 28 20 28 20 26 20 26 32 33 32 33 34 34 35 36 37 0.2527 -179.8426 -179.8283 0.0764 -0.4761 179.0828 179.6115 -0.8296 -0.0357 179.866 -0.4064 179.7054 179.4352 -0.453 0.5279 -178.8861 -179.292 1.294 0.4424 -153.9164 -179.7587 25.8825 0.1007 179.9745 -179.7881 0.0857 -0.0555 179.972 179.8243 -0.1483 0.1006 -179.9209 -179.7634 0.2151 -179.9593 0.0199 0.0418 -179.9789 -0.0237 179.9774 0.0006 -179.9784 179.9735 -0.0055 179.5975 -0.2029 -0.2463 179.9532 -0.0964 161.2118 -179.9447 -18.6365 0.2272 -179.9747 -179.7514 0.0466 -178.2042 1.2967 1.1526 -179.3465 -54.6726 -165.2537 51.5362 136.7388 26.1577 -117.0524 179.1955 2.4169 -0.3539 -177.1326 -179.3659 -0.3933 0.2671 179.2398 -0.2298 179.8491 179.7845 -0.1365 -0.0814 -178.8792 179.9317 1.1338 0.3113 177.0566 -179.618 -2.8727 -0.5426 -176.7172 178.6108 2.4362 -165.7174 17.8148 63.5788 -178.2439 -59.1074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00233 0.00331 0.00390 0.00472 0.00660 0.00854 0.01005 0.01051 0.01222 0.01413 0.01483 0.01571 0.01649 0.01766 0.01798 0.01936 0.02073 0.02208 0.02388 0.02477 0.02605 0.02683 0.02770 0.02875 0.03060 0.03132 0.03258 0.03740 0.03801 0.04286 0.04727 0.05572 0.05874 0.06339 0.07732 0.08431 0.09215 0.09588 0.09925 0.10048 0.10220 0.10565 0.10711 0.10946 0.11255 0.11730 0.11889 0.12735 0.13092 0.13247 0.13418 0.14431 0.16592 0.18112 0.18456 0.18967 0.19399 0.19676 0.20098 0.21282 0.21635 0.21902 0.23139 0.23502 0.23784 0.24493 0.25315 0.27078 0.27903 0.29085 0.31611 0.33507 0.33890 0.34123 0.34591 0.34969 0.35200 0.35576 0.36022 0.36069 0.36377 0.36623 0.36667 0.36726 0.37181 0.37443 0.38269 0.38483 0.38547 0.38983 0.40220 0.41497 0.43007 0.44959 0.45656 0.46042 0.46400 0.46659 0.48297 0.49959 0.50421 0.52169 0.56277 0.57251 0.57966 0.66737 1.44122 Angle between quadratic step and forces= 81.69 degrees. 1 2 0.00029402 0.00000007 0.00000002 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 R40 R41 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 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 2.69033 2.93296 2.54781 2.71121 2.93808 2.54379 2.77838 2.62110 2.62207 2.64046 2.07004 2.52008 2.64534 2.06670 2.64020 2.07392 2.51725 2.63932 2.06677 2.06234 2.06247 2.90497 4.42661 2.55271 2.56037 2.57740 2.05099 2.58853 2.05095 2.59878 1.94539 1.96439 2.05891 2.51488 2.06399 2.06842 2.57356 2.68097 2.08238 2.07326 2.08096 1.89820 2.13757 2.24741 1.87446 2.11719 2.29153 1.90779 2.07943 2.29596 1.93089 2.08873 2.26357 2.09140 2.15739 2.03439 2.05551 2.12475 2.10292 2.08425 2.16953 2.02939 2.05868 2.11856 2.10594 2.08329 2.08929 2.11060 2.07196 2.09559 2.11563 1.81339 2.05662 2.41314 2.06024 2.34045 1.81755 2.05317 2.35438 2.08698 1.84180 2.27842 1.85981 2.14496 2.28256 1.86582 2.13481 1.92548 2.17071 2.18550 1.93184 2.06266 2.28851 2.08874 2.07490 2.11945 2.15074 2.12245 2.00824 2.02432 1.92808 1.86359 1.91402 1.89929 1.93770 1.91968 2.67591 3.59080 0.00441 -3.13885 -3.13860 0.00133 -0.00831 3.12558 3.13481 -0.01448 -0.00062 3.13925 -0.00709 3.13645 3.13174 -0.00791 0.00921 -3.12215 -3.12924 0.02258 0.00772 -2.68635 -3.13738 0.45173 0.00176 3.14115 -3.13789 0.00150 -0.00097 3.14110 3.13853 -0.00259 0.00176 -3.14021 -3.13746 0.00375 -3.14088 0.00035 0.00073 -3.14122 -0.00041 3.14120 0.00001 -3.14122 3.14113 -0.00010 3.13457 -0.00354 -0.00430 3.14078 -0.00168 2.81368 -3.14063 -0.32527 0.00397 -3.14115 -3.13725 0.00081 -3.11025 0.02263 0.02012 -3.13019 -0.95422 -2.88422 0.89948 2.38654 0.45654 -2.04295 3.12755 0.04218 -0.00618 -3.09155 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-0.00011 -0.00013 -0.00011 2.69034 2.93294 2.54781 2.71121 2.93807 2.54379 2.77838 2.62110 2.62206 2.64047 2.07004 2.52008 2.64534 2.06670 2.64019 2.07392 2.51727 2.63932 2.06677 2.06234 2.06247 2.90497 4.42676 2.55270 2.56038 2.57740 2.05099 2.58853 2.05095 2.59878 1.94539 1.96439 2.05891 2.51489 2.06399 2.06842 2.57356 2.68098 2.08238 2.07326 2.08096 1.89819 2.13758 2.24741 1.87446 2.11721 2.29152 1.90779 2.07943 2.29596 1.93088 2.08872 2.26358 2.09140 2.15739 2.03439 2.05551 2.12475 2.10292 2.08426 2.16954 2.02939 2.05868 2.11857 2.10594 2.08330 2.08929 2.11060 2.07197 2.09558 2.11563 1.81340 2.05665 2.41310 2.06023 2.34030 1.81763 2.05317 2.35439 2.08697 1.84181 2.27842 1.85980 2.14496 2.28256 1.86582 2.13480 1.92548 2.17072 2.18549 1.93184 2.06267 2.28850 2.08875 2.07490 2.11945 2.15073 2.12246 2.00825 2.02432 1.92807 1.86358 1.91403 1.89928 1.93770 1.91970 2.67591 3.59095 0.00439 -3.13886 -3.13864 0.00130 -0.00830 3.12548 3.13484 -0.01456 -0.00060 3.13925 -0.00711 3.13639 3.13175 -0.00794 0.00922 -3.12200 -3.12926 0.02270 0.00774 -2.68606 -3.13732 0.45205 0.00178 3.14122 -3.13788 0.00156 -0.00095 3.14111 3.13855 -0.00257 0.00177 -3.14019 -3.13750 0.00372 -3.14090 0.00033 0.00071 -3.14124 -0.00041 3.14120 0.00002 -3.14121 3.14114 -0.00009 3.13454 -0.00357 -0.00432 3.14076 -0.00168 2.81344 -3.14061 -0.32549 0.00397 -3.14115 -3.13725 0.00081 -3.11009 0.02266 0.02012 -3.13032 -0.95468 -2.88464 0.89896 2.38626 0.45631 -2.04328 3.12743 0.04199 -0.00617 -3.09162 -3.13042 -0.00686 0.00467 3.12822 -0.00399 3.13893 3.13790 -0.00237 -0.00143 -3.12192 3.14043 0.01994 0.00542 3.09029 -3.13498 -0.05011 -0.00946 -3.08433 3.11735 0.04249 -2.89249 0.31072 1.10955 -3.11107 -1.03172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001414 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.438950e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 18 20 20 21 21 21 22 22 25 27 29 29 29 31 31 33 34 34 34 3 17 19 4 17 18 4 6 8 9 10 19 9 11 12 13 18 12 14 15 16 20 37 25 27 22 23 27 24 25 26 28 30 31 38 32 33 34 35 36 37 1.4237 1.5521 1.3482 1.4347 1.5548 1.3461 1.4703 1.387 1.3875 1.3973 1.0954 1.3336 1.3999 1.0937 1.3971 1.0975 1.3321 1.3967 1.0937 1.0913 1.0914 1.5372 2.3425 1.3508 1.3549 1.3639 1.0853 1.3698 1.0853 1.3752 1.0295 1.0395 1.0895 1.3308 1.0922 1.0946 1.3619 1.4187 1.102 1.0971 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 2 2 2 7 1 17 17 25 22 22 23 21 21 24 20 20 22 20 20 21 30 30 31 29 29 32 31 33 33 33 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 25 25 25 27 27 27 29 29 29 31 31 31 33 34 34 34 34 34 34 17 19 19 17 18 18 4 6 6 3 8 8 10 19 19 9 11 11 13 18 18 12 14 14 6 15 15 8 16 16 2 20 20 7 37 37 5 25 27 27 23 27 27 24 25 25 22 26 26 21 28 28 31 38 38 32 33 33 34 35 36 37 36 37 37 108.759 122.4738 128.7671 107.3986 121.306 131.2952 109.3082 119.1427 131.549 110.6319 119.6752 129.6928 119.8285 123.6094 116.5621 117.772 121.7393 120.4887 119.419 124.3052 116.2756 117.9538 121.3845 120.6617 119.364 119.7075 120.9285 118.7146 120.0684 121.2167 103.8994 117.8357 138.2626 118.0433 134.0976 104.1379 117.638 134.8959 119.5751 105.5275 130.5437 106.559 122.8973 130.7809 106.9037 122.3154 110.3221 124.3724 125.2197 110.6865 118.1815 131.1219 119.6762 118.8832 121.4353 123.2285 121.6073 115.0637 115.9848 110.4709 106.7756 109.6653 108.8211 111.0223 109.9898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 18 37 34 21 -1 153.3185 -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 17 17 19 19 3 3 19 19 3 17 17 17 18 18 4 4 18 18 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 19 19 9 10 3 3 11 11 13 13 18 18 12 12 13 13 4 4 14 14 1 1 2 2 2 2 2 7 7 7 17 17 27 27 17 17 25 25 23 23 27 27 22 22 23 23 21 21 24 24 30 30 38 38 29 32 31 31 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 29 29 29 29 31 31 33 33 3 3 3 3 17 17 17 17 19 19 4 4 4 4 17 17 17 17 18 18 18 18 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 19 19 9 9 9 9 12 12 12 12 18 18 18 18 12 12 12 12 20 20 20 20 34 34 34 34 34 34 25 25 25 25 27 27 27 27 22 22 22 22 27 27 27 27 25 25 25 25 31 31 31 31 33 33 34 34 4 6 4 6 2 20 2 20 5 5 3 8 3 8 1 20 1 20 7 37 7 37 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 1 5 15 5 15 8 16 8 16 2 37 2 37 7 16 7 16 25 27 25 27 33 35 36 33 35 36 22 26 22 26 21 28 21 28 24 25 24 25 20 28 20 28 20 26 20 26 32 33 32 33 34 34 35 36 0.2527 -179.8426 -179.8283 0.0764 -0.4761 179.0828 179.6115 -0.8296 -0.0357 179.866 -0.4064 179.7054 179.4352 -0.453 0.5279 -178.8861 -179.292 1.294 0.4424 -153.9164 -179.7587 25.8825 0.1007 179.9745 -179.7881 0.0857 -0.0555 179.972 179.8243 -0.1483 0.1006 -179.9209 -179.7634 0.2151 -179.9593 0.0199 0.0418 -179.9789 -0.0237 179.9774 0.0006 -179.9784 179.9735 -0.0055 179.5975 -0.2029 -0.2463 179.9532 -0.0964 161.2118 -179.9447 -18.6365 0.2272 -179.9747 -179.7514 0.0466 -178.2042 1.2967 1.1526 -179.3465 -54.6726 -165.2537 51.5362 136.7388 26.1577 -117.0524 179.1955 2.4169 -0.3539 -177.1326 -179.3659 -0.3933 0.2671 179.2398 -0.2298 179.8491 179.7845 -0.1365 -0.0814 -178.8792 179.9317 1.1338 0.3113 177.0566 -179.618 -2.8727 -0.5426 -176.7172 178.6108 2.4362 -165.7174 17.8148 63.5788 -178.2439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 410 A 388 A 388 662 410 77 76 1669.4332274060 38 38 38 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 -0.0273810438 0.000000 2.446528 0.000000 1.423663 2.388845 0.000000 2.360648 1.434709 1.470255 0.000000 2.294400 4.683600 2.731321 4.174775 0.000000 2.423616 3.748762 1.387025 2.605885 2.414582 0.000000 4.669989 2.296190 4.168604 2.718342 6.787335 5.296282 0.000000 3.715792 2.440244 2.587033 1.387540 5.294777 3.276529 2.403679 0.000000 2.732601 4.722231 2.385969 3.815427 1.397273 1.399852 6.533447 4.650163 0.000000 3.274739 5.708888 3.826684 5.266329 1.095416 3.408744 7.856661 6.387283 2.162166 0.000000 3.431725 4.291315 2.171608 2.942438 3.411079 1.093651 5.422341 3.131910 2.170062 4.319391 0.000000 4.703134 2.752570 3.805424 2.385957 6.536037 4.650811 1.397133 1.396666 6.003933 7.631060 4.520891 0.000000 5.701236 3.274833 5.262983 3.815746 7.859815 6.390219 1.097472 3.399080 7.630627 8.920988 6.481310 2.159336 0.000000 4.241125 3.445054 2.902858 2.168415 5.404818 3.109515 3.403832 1.093689 4.503650 6.463688 2.607299 2.169055 4.314116 0.000000 3.822684 5.761976 3.387791 4.753867 2.157499 2.172790 7.461343 5.419424 1.091344 2.482979 2.515660 6.806892 8.557125 5.087190 0.000000 5.740047 3.842499 4.739542 3.389376 7.461591 5.414990 2.161286 2.172997 6.803982 8.555609 5.097977 1.091412 2.483065 2.520077 7.515552 0.000000 1.552055 1.554765 2.420093 2.410329 3.788847 3.733484 3.805778 3.731216 4.268093 4.679099 4.591074 4.283547 4.701910 4.576989 5.359398 5.374826 0.000000 3.777504 1.346117 3.662686 2.424345 6.028993 4.971245 1.332073 2.821669 6.032414 7.048297 5.363375 2.413341 2.067176 3.915316 7.050439 3.382770 2.644180 0.000000 1.348243 3.771923 2.430170 3.648544 1.333569 2.823986 6.016357 4.952658 2.406995 2.069976 3.917493 6.021378 7.039906 5.330390 3.376400 7.037683 2.616707 5.082450 0.000000 2.645775 2.889180 3.843158 3.940250 4.458583 5.048758 4.897124 5.229897 5.293095 5.101240 5.997464 5.627251 5.610368 6.108579 6.360094 6.710335 1.537246 3.590312 3.129322 0.000000 4.303126 5.126441 5.692597 6.084014 5.312659 6.669977 7.102049 7.419324 6.499216 5.532206 7.720167 7.868417 7.738438 8.236569 7.448602 8.951447 3.688225 5.777952 4.092910 2.241265 0.000000 4.799191 4.944460 6.068309 6.133391 6.244722 7.222464 6.608610 7.365045 7.291401 6.626268 8.205928 7.571215 7.080948 8.296085 8.309530 8.618498 3.761071 5.283122 4.941380 2.237479 1.363900 0.000000 5.023429 6.125725 6.443657 6.989256 5.630294 7.285697 8.158947 8.350624 6.923811 5.640139 8.364536 8.877216 8.816248 9.113014 7.787312 9.965164 4.636142 6.840480 4.548933 3.269654 1.085335 2.227696 0.000000 5.866189 5.810903 7.105818 7.074389 7.322743 8.287507 7.263225 8.249789 8.376380 7.674009 9.256579 8.331736 7.605601 9.219907 9.393894 9.345713 4.752068 5.968039 6.024178 3.263143 2.229767 1.085317 2.778296 0.000000 3.970340 3.651758 5.077703 4.926312 5.794104 6.342199 5.233726 6.090307 6.641643 6.384200 7.248313 6.218151 5.719147 7.063580 7.710340 7.255984 2.668193 3.909530 4.461299 1.350836 2.200495 1.375213 3.267906 2.159835 0.000000 4.505469 3.583754 5.415273 4.978863 6.525590 6.755467 4.738686 5.980841 7.233619 7.208145 7.568630 5.877061 5.057214 7.020057 8.320223 6.854181 3.026801 3.475657 5.209915 2.110627 3.193411 2.141009 4.236358 2.550620 1.029456 0.000000 2.937248 4.028634 4.336742 4.829255 4.068534 5.301682 6.171327 6.194545 5.182616 4.442995 6.350764 6.776947 6.935898 6.953983 6.166636 7.868189 2.500970 4.891856 2.790684 1.354891 1.369789 2.191223 2.160835 3.259544 2.154159 3.147647 0.000000 2.473124 4.179588 3.890046 4.679884 3.115546 4.643859 6.443693 6.067327 4.324359 3.412311 5.727306 6.845620 7.315549 6.693450 5.253771 7.928638 2.638313 5.248536 1.922141 2.060733 2.197684 3.214582 2.646082 4.266984 3.129104 4.077126 1.039512 0.000000 6.064338 4.757569 6.652420 5.974388 8.058394 7.930661 5.124081 6.636677 8.566649 8.791311 8.571966 6.257168 5.152167 7.636224 9.604778 7.028743 4.737397 4.284905 6.876887 4.318981 5.310391 4.349868 6.212727 4.435233 3.624844 2.989625 5.268958 6.045052 0.000000 6.300565 5.027952 6.753114 6.072547 8.205206 7.948668 5.271342 6.627378 8.614553 8.950188 8.517336 6.261257 5.314190 7.553462 9.606765 6.961893 5.127724 4.599913 7.121454 4.919477 5.991927 5.184768 6.859328 5.351534 4.446773 3.915333 5.829798 6.488262 1.089531 0.000000 5.718089 4.018554 6.188998 5.319787 7.889866 7.533474 4.098735 5.887430 8.301904 8.713012 8.119722 5.358559 4.032513 6.942447 9.365929 6.115326 4.264179 3.288222 6.694341 4.037305 5.394084 4.366364 6.402639 4.531934 3.358985 2.490143 5.206137 5.988127 1.330818 2.096164 0.000000 5.669179 3.651830 5.886243 4.825947 7.893766 7.203171 3.229898 5.168857 8.122045 8.802874 7.661256 4.480266 3.061779 6.207062 9.161610 5.146468 4.289456 2.697094 6.787898 4.446373 6.114124 5.195181 7.159528 5.482761 4.030262 3.193867 5.713273 6.380277 2.136722 2.470250 1.094560 0.000000 5.774395 4.162196 6.385824 5.576306 7.956695 7.768933 4.407882 6.246584 8.473082 8.740189 8.423035 5.743949 4.335318 7.335822 9.561186 6.547003 4.228804 3.453555 6.691265 3.748597 4.928384 3.753623 5.937374 3.803406 2.806931 1.783294 4.895900 5.780333 2.350638 3.333261 1.361868 2.077426 0.000000 6.181564 4.262834 6.599199 5.608333 8.429448 7.975501 3.991880 6.072068 8.808998 9.281103 8.523591 5.373006 3.708507 7.157691 9.884943 6.060609 4.658673 3.290238 7.217405 4.456453 5.838953 4.717413 6.865239 4.796518 3.687631 2.707955 5.682495 6.500707 3.591631 4.447737 2.358058 2.488024 1.418707 0.000000 7.160645 5.101463 7.480639 6.382173 9.431727 8.845919 4.405428 6.673797 9.749402 10.306974 9.321810 5.792615 3.858335 7.741167 10.816791 6.327736 5.648975 3.975189 8.238454 5.499419 6.839757 5.661416 7.851307 5.623691 4.693442 3.680438 6.729539 7.555179 3.858552 4.618454 2.683919 2.670917 2.078587 1.101950 0.000000 6.457744 4.773104 6.990264 6.119048 8.623976 8.350989 4.739112 6.674038 9.093965 9.414924 8.954343 6.068025 4.524064 7.745046 10.167880 6.780819 4.962005 3.965404 7.389552 4.569874 5.690827 4.550349 6.657094 4.530629 3.704705 2.837631 5.671608 6.526035 4.369596 5.322988 3.257476 3.543505 2.028520 1.097123 1.788306 0.000000 5.529987 3.418731 5.769998 4.678439 7.804337 7.121770 2.964099 5.045638 8.048333 8.721342 7.595469 4.324404 2.757604 6.120735 9.104083 5.021875 4.083691 2.342463 6.670262 4.233022 5.949565 5.006831 7.014548 5.305771 3.792410 2.932937 5.540322 6.229717 3.950105 4.654516 2.638795 2.385513 2.068054 1.101194 1.815912 1.800645 0.000000 6.398882 5.396711 7.177365 6.659327 8.271606 8.445489 6.028641 7.459219 8.937214 8.901253 9.179815 7.175200 6.097840 8.462049 9.976824 8.000717 5.087930 5.060989 7.043618 4.342996 4.856738 3.835915 5.656077 3.727795 3.449424 2.947687 5.086736 5.942246 1.092214 1.878726 2.116637 3.108693 2.624484 4.003488 4.331890 4.565265 4.538375 0.000000 C16H16BN4O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.0083999999999 AuxInfo=1/0/N:9,12,6,8,5,7,21,22,3,4,1,2,20,17,19,18,27,25;29,34,31,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2;1.3,3.3/rA:38nC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2C3C3C3HHNHNHC3HC3HOCHHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s2s7;s1s5;s17;;s21;s21;s22;s20s22;s25;s20s21;s27;;s29;s29;s31;s31;s33;s34;s34;s34;s29;/rC:-1.9395,-.6659,-.0074;-.3134,1.1528,-.1908;-2.6185,.583,.0708;-1.6407,1.6756,-.038;-3.9115,-1.819,.2072;-3.997,.594,.2242;.5358,3.2835,-.2959;-1.8397,3.0486,-.0142;-4.6554,-.6394,.2937;-4.419,-2.7884,.26;-4.5611,1.5286,.2895;-.721,3.8746,-.1443;1.4219,3.9217,-.4058;-2.8391,3.4773,.1021;-5.7389,-.6909,.4137;-.8162,4.9618,-.1323;-.4196,-.3983,-.172;.7491,1.9689,-.3214;-2.5863,-1.8469,.0605;.5182,-1.6134,-.2564;.9916,-3.8039,-.2872;2.1678,-3.1198,-.3823;.7958,-4.8712,-.268;3.1904,-3.4752,-.4584;1.8541,-1.781,-.3658;2.5372,-1.0109,-.38;-.0018,-2.8637,-.2125;-1.0319,-2.9639,-.1157;3.6742,.0672,2.1662;3.3993,.4862,3.1336;3.4875,.7842,1.0606;3.0564,1.7902,1.0639;3.7552,.2752,-.1738;3.8194,1.2162,-1.2336;4.6521,1.9202,-1.074;4.0087,.6465,-2.1519;2.86,1.7508,-1.3132;4.0865,-.9434,2.1268; 0.3648501 0.2418596 0.1566708 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= 409 409 409 409 409 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -937.417119009814 -937.417119010 1 0.7677 9.275666623511e+02 -5.515372405311e+03 1.980982777588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572517634 LenY= 1572349093 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. 0.7677 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11465 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= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.77D-14 1.00D-09 XBig12= 3.43D+02 8.11D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.77D-14 1.00D-09 XBig12= 3.87D+01 1.19D+00. 114 vectors produced by pass 2 Test12= 4.77D-14 1.00D-09 XBig12= 8.45D-01 1.58D-01. 114 vectors produced by pass 3 Test12= 4.77D-14 1.00D-09 XBig12= 1.82D-02 2.42D-02. 114 vectors produced by pass 4 Test12= 4.77D-14 1.00D-09 XBig12= 2.28D-04 2.04D-03. 114 vectors produced by pass 5 Test12= 4.77D-14 1.00D-09 XBig12= 1.96D-06 1.64D-04. 112 vectors produced by pass 6 Test12= 4.77D-14 1.00D-09 XBig12= 1.52D-08 1.72D-05. 79 vectors produced by pass 7 Test12= 4.77D-14 1.00D-09 XBig12= 1.13D-10 1.02D-06. 24 vectors produced by pass 8 Test12= 4.77D-14 1.00D-09 XBig12= 9.28D-13 9.82D-08. 3 vectors produced by pass 9 Test12= 4.77D-14 1.00D-09 XBig12= 8.76D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 902 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.201 -10.393 296.536 -13.740 -5.301 123.619 292.086 1.049 310.298 -16.530 -7.452 151.283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C C C H H C H H H H B N N C C C H H N H N H C H C H O C H H H H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 13 13 13 1 1 14 1 14 1 13 1 13 1 17 13 1 1 1 1 -0.03262 -0.03631 0.01245 0.01300 -0.01608 -0.01538 -0.01595 -0.01563 0.02021 0.00061 0.00062 0.02037 0.00060 0.00063 -0.00169 -0.00170 0.04517 0.02440 0.02474 -0.03791 -0.00302 0.00039 -0.00027 -0.00051 0.02877 -0.00147 0.03200 -0.00161 0.00001 0.00001 0.00030 -0.00001 -0.00097 0.00007 0.00001 0.00000 0.00001 0.00001 -36.67147 -40.82038 13.99562 14.61856 -18.07139 -17.29368 -17.93621 -17.57458 22.72424 2.72132 2.75166 22.89643 2.67769 2.82465 -7.54942 -7.61810 64.79099 7.88424 7.99402 -42.62338 -3.39809 0.43770 -1.20055 -2.28409 9.29633 -6.55610 10.33994 -7.18018 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2.80335 2.80901 2.81180 2.81954 2.84174 2.85219 2.85915 2.87058 2.91559 2.92710 2.92852 2.93447 2.94288 2.94982 2.96259 2.97214 2.99159 3.01831 3.03296 3.06324 3.09727 3.12561 3.13828 3.14451 3.15142 3.19131 3.19888 3.20688 3.22880 3.26895 3.28433 3.45578 3.47592 3.48378 3.51831 3.63308 3.66867 3.68775 3.72695 3.76849 2-A. 7.47506318e-01 -6.25035544e-01 -2.53255399e-01 2.86200584e+02 -1.03927343e+01 2.96536359e+02 -1.37396150e+01 -5.30101199e+00 1.23619331e+02 -4.4198 -0.0009 -0.0008 -0.0003 3.5567 8.8115 13.3143 36.1148 50.8474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2093 36.1007 50.8458 66.7131 84.8657 97.9494 111.0120 114.0854 128.9428 144.1370 150.3923 166.9089 206.2266 209.2824 225.2534 295.8213 301.3101 327.1643 331.8582 378.3494 419.4545 441.6203 459.9245 505.4329 530.0378 584.6621 606.3464 633.2065 638.7268 665.3168 678.5651 720.5429 728.6773 755.9448 779.4891 795.3470 800.1601 810.3338 853.9560 871.9952 876.0645 892.1376 896.7140 922.3602 941.3041 956.3951 968.8352 971.2205 976.9254 981.5746 1003.0591 1005.4063 1021.2589 1031.0756 1079.9544 1084.9775 1110.5945 1118.5443 1122.6871 1141.3486 1142.8379 1187.2946 1191.4207 1196.6706 1201.4902 1205.6627 1274.3859 1280.3870 1302.1950 1314.2841 1323.7392 1339.9716 1343.8007 1360.2670 1371.6622 1409.3438 1421.6614 1436.6654 1461.9749 1480.3446 1482.9773 1497.5533 1507.4844 1518.9109 1520.1437 1561.0826 1615.3245 1628.7891 1655.5307 1661.5444 1684.3767 1755.1211 3036.3948 3143.1434 3152.7860 3177.9601 3182.1492 3182.8013 3193.2835 3194.4729 3209.8266 3225.1816 3226.5491 3234.8218 3298.1301 3302.8135 3322.6946 3380.0812 4.5830 3.6086 4.3618 5.1912 5.1282 4.9969 3.1026 4.2477 3.7663 2.4176 2.3857 3.8414 4.8733 5.8681 1.4413 4.5353 5.3813 5.9864 2.5766 5.7825 8.4664 4.4154 3.8565 6.2466 2.6419 4.0297 4.1158 3.4954 7.4888 7.8478 7.9984 1.4965 3.1878 1.5713 1.6239 6.9981 1.3576 5.0924 2.7992 1.3802 1.3959 3.3927 2.6301 6.1443 5.3457 1.1398 1.2587 1.2169 1.3302 1.1615 1.3835 1.4025 2.5165 8.8595 2.0729 1.9329 1.4252 1.8972 1.9193 1.5413 1.4126 1.9107 2.4287 1.5917 2.5746 1.7918 3.6889 2.3152 2.2695 4.1761 2.3435 1.2541 1.8301 2.8499 3.0524 1.1956 3.9343 2.6263 1.1079 1.2582 2.6934 2.0709 1.1009 2.9224 2.7641 4.5165 6.4557 6.8910 2.9718 6.6004 6.1741 4.8982 1.0332 1.1086 1.0910 1.0906 1.1037 1.0624 1.0918 1.0917 1.0999 1.0973 1.0967 1.0938 1.1180 1.0926 1.1116 1.0922 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42.0490 0.0462 1.6275 59.4034 2.5114 0.2163 39.0411 44.6343 15.0023 1.9471 2.0678 6.2916 6.9705 17.7072 47.3577 20.6875 28.9260 0.1609 0.0766 15.7372 28.4288 2.9248 1.8875 23.2691 8.5934 6.0720 16.3032 13.8884 77.2608 11.4745 40.1676 28.6117 1.5677 8.3491 138.5931 13.7403 52.4772 16.3239 22.4037 3.6687 23.1859 33.4136 9.0410 254.6659 107.0293 4.1007 3.5548 2.7624 16.5810 14.6402 15.1194 11.2497 88.9379 4.0626 36.2455 321.1525 55.0335 4.4159 137.0574 100.4497 3.0783 38.9794 41.4525 6.9413 5.3983 4.1186 17.0099 6.6354 15.9399 82.1348 277.1638 1.1785 3.8744 0.9128 924.3856 -0.03 -0.00 -0.03 -0.02 -0.00 0.06 -0.03 -0.00 -0.04 -0.02 -0.00 0.01 -0.04 -0.00 -0.12 -0.04 -0.00 -0.10 -0.01 -0.00 0.13 -0.02 -0.00 0.03 -0.04 -0.00 -0.14 -0.04 -0.00 -0.15 -0.04 -0.00 -0.11 -0.02 -0.00 0.09 -0.00 -0.00 0.18 -0.03 -0.00 -0.00 -0.05 -0.00 -0.19 -0.01 -0.00 0.11 -0.02 -0.00 0.03 -0.01 -0.00 0.12 -0.03 -0.00 -0.07 -0.02 -0.00 0.06 -0.02 -0.00 0.07 -0.02 -0.00 0.09 -0.02 -0.00 0.06 -0.02 -0.00 0.12 -0.02 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0.0150343 0.3309688 0.5738966 -0.0130293 -0.0908053 0.0290977 -0.0869743 -0.1242206 -0.0572515 0.0635785 0.0630728 0.011744 0.0507184 -0.0017536 -0.0619127 0.0536746 0.0335689 0.0402879 -0.0492478 -0.0269224 -0.0954806 0.1536929 0.1177814 0.0471301 0.0650538 0.0260909 -0.0523484 0.0352148 0.0167786 0.028428 0.1004924 0.093901 -0.0361232 0.1145053 0.0533875 -0.0100612 -0.083198 0.0253245 0.0625338 294.4696363|-9.0061813|284.3528001|10.1342352|-28.0598432|127.5338379 -0.000002283 0.000000118 0.000000151 0.000000042 -0.000002394 0.000000209 -0.000000931 -0.000000607 0.000000592 0.000002173 -0.000002441 -0.000001263 -0.000000744 -0.000000519 -0.000000175 0.000000177 -0.000000250 -0.000000919 0.000006518 -0.000004188 0.000002272 0.000000392 0.000001940 -0.000000057 0.000000781 -0.000001220 0.000000059 0.000000823 -0.000000505 0.000000095 0.000000193 -0.000000857 -0.000000435 -0.000004057 -0.000000455 -0.000000313 -0.000000889 0.000000141 -0.000001062 -0.000000521 -0.000001036 -0.000000342 0.000000504 -0.000001089 -0.000000541 -0.000000916 -0.000000542 -0.000000229 0.000005235 0.000003856 -0.000000253 -0.000005420 0.000006471 -0.000001887 0.000000508 0.000000012 -0.000000168 -0.000002791 -0.000005783 -0.000004295 -0.000000748 0.000001085 0.000002526 -0.000001151 0.000003056 0.000001719 0.000000911 0.000000221 -0.000000533 0.000000395 0.000000070 -0.000000674 0.000001593 -0.000003874 0.000004149 0.000000065 0.000002768 0.000000056 0.000003760 -0.000000906 -0.000001591 -0.000000768 0.000000502 0.000002033 0.000000352 0.000001942 0.000003697 -0.000000159 0.000000602 0.000000509 -0.000001098 -0.000000844 -0.000001316 -0.000000108 -0.000000510 0.000000863 -0.000000836 0.000005459 -0.000001047 0.000001596 -0.000001023 -0.000003513 -0.000000877 0.000000599 0.000000457 -0.000002034 0.000000643 0.000000841 -0.000000010 -0.000001007 0.000000053 0.000000323 0.000000565 0.000000329 275.0083999999999 AuxInfo=1/0/N:9,12,6,8,5,7,21,22,3,4,1,2,20,17,19,18,27,25;29,34,31,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2;1.3,3.3/rA:38nC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2C3C3C3HHNHNHC3HC3HOCHHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s2s7;s1s5;s17;;s21;s21;s22;s20s22;s25;s20s21;s27;;s29;s29;s31;s31;s33;s34;s34;s34;s29;/rC:1.6236,1.3082,-.2774;.7157,-.9353,.0809;2.6907,.4058,-.0055;2.1445,-.9419,.2111;3.0848,3.0631,-.4993;3.9922,.885,.0135;.6461,-3.1907,.5057;2.8022,-2.1284,.5022;4.1894,2.2475,-.2401;3.2304,4.1302,-.6994;4.8436,.2298,.2181;2.032,-3.2833,.6559;.0303,-4.0923,.6175;3.8901,-2.1653,.6088;5.1918,2.6791,-.2383;2.4941,-4.245,.8857;.2845,.5247,-.2353;-.0052,-2.0627,.2267;1.8277,2.6185,-.5204;-1.0143,1.3094,-.4812;-2.2101,3.1527,-.9236;-3.0823,2.1169,-.76;-2.3915,4.1992,-1.1469;-4.1661,2.0882,-.8099;-2.3287,.9977,-.4942;-2.7067,.0642,-.2813;-.9534,2.6359,-.75;-.0183,3.0892,-.7759;-3.3563,-.7139,2.5313;-2.9359,-.7852,3.5339;-2.9566,-1.5626,1.5874;-2.2069,-2.3414,1.7594;-3.4062,-1.4677,.3054;-3.1645,-2.5938,-.523;-3.7024,-3.4762,-.1404;-3.5551,-2.3449,-1.5176;-2.0817,-2.7857,-.581;-4.0905,.0669,2.3214; Gaussian 16 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C16H16BN4O)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.0083999999999 AuxInfo=1/0/N:9,12,6,8,5,7,21,22,3,4,1,2,20,17,19,18,27,25;29,34,31,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2;1.3,3.3/rA:38nC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2C3C3C3HHNHNHC3HC3HOCHHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s2s7;s1s5;s17;;s21;s21;s22;s20s22;s25;s20s21;s27;;s29;s29;s31;s31;s33;s34;s34;s34;s29;/rC:1.6236,1.3081,-.2774;.7157,-.9353,.0809;2.6907,.4058,-.0055;2.1445,-.9419,.2111;3.0848,3.0631,-.4993;3.9922,.885,.0135;.6461,-3.1907,.5057;2.8022,-2.1284,.5022;4.1894,2.2475,-.2401;3.2304,4.1302,-.6994;4.8436,.2298,.2181;2.032,-3.2833,.6559;.0303,-4.0923,.6175;3.8901,-2.1653,.6089;5.1918,2.6791,-.2383;2.4941,-4.245,.8857;.2845,.5247,-.2353;-.0052,-2.0627,.2267;1.8277,2.6185,-.5204;-1.0143,1.3094,-.4812;-2.2101,3.1527,-.9236;-3.0823,2.1169,-.76;-2.3915,4.1992,-1.1469;-4.1661,2.0882,-.8099;-2.3287,.9977,-.4942;-2.7067,.0642,-.2813;-.9534,2.6359,-.75;-.0183,3.0892,-.7759;-3.3563,-.7139,2.5313;-2.9359,-.7852,3.5339;-2.9566,-1.5626,1.5874;-2.2069,-2.3414,1.7594;-3.4062,-1.4677,.3054;-3.1645,-2.5938,-.523;-3.7024,-3.4762,-.1404;-3.5551,-2.3449,-1.5176;-2.0817,-2.7857,-.581;-4.0905,.0669,2.3214; chk=28_OMe_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 12 12 12 1 1 14 1 14 1 12 1 12 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 0 0 0 1 1 2 1 2 1 0 1 0 1 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "28_OMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1032 A 906 A 906 1394 1032 77 76 1669.4332274060 38 38 38 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 -0.0273810438 0.000000 2.446528 0.000000 1.423663 2.388845 0.000000 2.360648 1.434709 1.470255 0.000000 2.294400 4.683600 2.731321 4.174775 0.000000 2.423616 3.748762 1.387025 2.605885 2.414582 0.000000 4.669989 2.296190 4.168604 2.718342 6.787335 5.296282 0.000000 3.715792 2.440244 2.587033 1.387540 5.294777 3.276529 2.403679 0.000000 2.732601 4.722231 2.385969 3.815427 1.397273 1.399852 6.533447 4.650163 0.000000 3.274739 5.708888 3.826684 5.266329 1.095416 3.408744 7.856661 6.387283 2.162166 0.000000 3.431725 4.291315 2.171608 2.942438 3.411079 1.093651 5.422341 3.131910 2.170062 4.319391 0.000000 4.703134 2.752570 3.805424 2.385957 6.536037 4.650811 1.397133 1.396666 6.003933 7.631060 4.520891 0.000000 5.701236 3.274833 5.262983 3.815746 7.859815 6.390219 1.097472 3.399080 7.630627 8.920988 6.481310 2.159336 0.000000 4.241125 3.445054 2.902858 2.168415 5.404818 3.109515 3.403832 1.093689 4.503650 6.463688 2.607299 2.169055 4.314116 0.000000 3.822684 5.761976 3.387791 4.753867 2.157499 2.172790 7.461343 5.419424 1.091344 2.482979 2.515660 6.806892 8.557125 5.087190 0.000000 5.740047 3.842499 4.739542 3.389376 7.461591 5.414990 2.161286 2.172997 6.803982 8.555609 5.097977 1.091412 2.483065 2.520077 7.515552 0.000000 1.552055 1.554765 2.420093 2.410329 3.788847 3.733484 3.805778 3.731216 4.268093 4.679099 4.591074 4.283547 4.701910 4.576989 5.359398 5.374826 0.000000 3.777504 1.346117 3.662686 2.424345 6.028993 4.971245 1.332073 2.821669 6.032414 7.048297 5.363375 2.413341 2.067176 3.915316 7.050439 3.382770 2.644180 0.000000 1.348243 3.771923 2.430170 3.648544 1.333569 2.823986 6.016357 4.952658 2.406995 2.069976 3.917493 6.021378 7.039906 5.330390 3.376400 7.037683 2.616707 5.082450 0.000000 2.645775 2.889180 3.843158 3.940250 4.458583 5.048758 4.897124 5.229897 5.293095 5.101240 5.997464 5.627251 5.610368 6.108579 6.360094 6.710335 1.537246 3.590312 3.129322 0.000000 4.303126 5.126441 5.692597 6.084014 5.312659 6.669977 7.102049 7.419324 6.499216 5.532206 7.720167 7.868417 7.738438 8.236569 7.448602 8.951447 3.688225 5.777952 4.092910 2.241265 0.000000 4.799191 4.944460 6.068309 6.133391 6.244722 7.222464 6.608610 7.365045 7.291401 6.626268 8.205928 7.571215 7.080948 8.296085 8.309530 8.618498 3.761071 5.283122 4.941380 2.237479 1.363900 0.000000 5.023429 6.125725 6.443657 6.989256 5.630294 7.285697 8.158947 8.350624 6.923811 5.640139 8.364536 8.877216 8.816248 9.113014 7.787312 9.965164 4.636142 6.840480 4.548933 3.269654 1.085335 2.227696 0.000000 5.866189 5.810903 7.105818 7.074389 7.322743 8.287507 7.263225 8.249789 8.376380 7.674009 9.256579 8.331736 7.605601 9.219907 9.393894 9.345713 4.752068 5.968039 6.024178 3.263143 2.229767 1.085317 2.778296 0.000000 3.970340 3.651758 5.077703 4.926312 5.794104 6.342199 5.233726 6.090307 6.641643 6.384200 7.248313 6.218151 5.719147 7.063580 7.710340 7.255984 2.668193 3.909530 4.461299 1.350836 2.200495 1.375213 3.267906 2.159835 0.000000 4.505469 3.583754 5.415273 4.978863 6.525590 6.755467 4.738686 5.980841 7.233619 7.208145 7.568630 5.877061 5.057214 7.020057 8.320223 6.854181 3.026801 3.475657 5.209915 2.110627 3.193411 2.141009 4.236358 2.550620 1.029456 0.000000 2.937248 4.028634 4.336742 4.829255 4.068534 5.301682 6.171327 6.194545 5.182616 4.442995 6.350764 6.776947 6.935898 6.953983 6.166636 7.868189 2.500970 4.891856 2.790684 1.354891 1.369789 2.191223 2.160835 3.259544 2.154159 3.147647 0.000000 2.473124 4.179588 3.890046 4.679884 3.115546 4.643859 6.443693 6.067327 4.324359 3.412311 5.727306 6.845620 7.315549 6.693450 5.253771 7.928638 2.638313 5.248536 1.922141 2.060733 2.197684 3.214582 2.646082 4.266984 3.129104 4.077126 1.039512 0.000000 6.064338 4.757569 6.652420 5.974388 8.058394 7.930661 5.124081 6.636677 8.566649 8.791311 8.571966 6.257168 5.152167 7.636224 9.604778 7.028743 4.737397 4.284905 6.876887 4.318981 5.310391 4.349868 6.212727 4.435233 3.624844 2.989625 5.268958 6.045052 0.000000 6.300565 5.027952 6.753114 6.072547 8.205206 7.948668 5.271342 6.627378 8.614553 8.950188 8.517336 6.261257 5.314190 7.553462 9.606765 6.961893 5.127724 4.599913 7.121454 4.919477 5.991927 5.184768 6.859328 5.351534 4.446773 3.915333 5.829798 6.488262 1.089531 0.000000 5.718089 4.018554 6.188998 5.319787 7.889866 7.533474 4.098735 5.887430 8.301904 8.713012 8.119722 5.358559 4.032513 6.942447 9.365929 6.115326 4.264179 3.288222 6.694341 4.037305 5.394084 4.366364 6.402639 4.531934 3.358985 2.490143 5.206137 5.988127 1.330818 2.096164 0.000000 5.669179 3.651830 5.886243 4.825947 7.893766 7.203171 3.229898 5.168857 8.122045 8.802874 7.661256 4.480266 3.061779 6.207062 9.161610 5.146468 4.289456 2.697094 6.787898 4.446373 6.114124 5.195181 7.159528 5.482761 4.030262 3.193867 5.713273 6.380277 2.136722 2.470250 1.094560 0.000000 5.774395 4.162196 6.385824 5.576306 7.956695 7.768933 4.407882 6.246584 8.473082 8.740189 8.423035 5.743949 4.335318 7.335822 9.561186 6.547003 4.228804 3.453555 6.691265 3.748597 4.928384 3.753623 5.937374 3.803406 2.806931 1.783294 4.895900 5.780333 2.350638 3.333261 1.361868 2.077426 0.000000 6.181564 4.262834 6.599199 5.608333 8.429448 7.975501 3.991880 6.072068 8.808998 9.281103 8.523591 5.373006 3.708507 7.157691 9.884943 6.060609 4.658673 3.290238 7.217405 4.456453 5.838953 4.717413 6.865239 4.796518 3.687631 2.707955 5.682495 6.500707 3.591631 4.447737 2.358058 2.488024 1.418707 0.000000 7.160645 5.101463 7.480639 6.382173 9.431727 8.845919 4.405428 6.673797 9.749402 10.306974 9.321810 5.792615 3.858335 7.741167 10.816791 6.327736 5.648975 3.975189 8.238454 5.499419 6.839757 5.661416 7.851307 5.623691 4.693442 3.680438 6.729539 7.555179 3.858552 4.618454 2.683919 2.670917 2.078587 1.101950 0.000000 6.457744 4.773104 6.990264 6.119048 8.623976 8.350989 4.739112 6.674038 9.093965 9.414924 8.954343 6.068025 4.524064 7.745046 10.167880 6.780819 4.962005 3.965404 7.389552 4.569874 5.690827 4.550349 6.657094 4.530629 3.704705 2.837631 5.671608 6.526035 4.369596 5.322988 3.257476 3.543505 2.028520 1.097123 1.788306 0.000000 5.529987 3.418731 5.769998 4.678439 7.804337 7.121770 2.964099 5.045638 8.048333 8.721342 7.595469 4.324404 2.757604 6.120735 9.104083 5.021875 4.083691 2.342463 6.670262 4.233022 5.949565 5.006831 7.014548 5.305771 3.792410 2.932937 5.540322 6.229717 3.950105 4.654516 2.638795 2.385513 2.068054 1.101194 1.815912 1.800645 0.000000 6.398882 5.396711 7.177365 6.659327 8.271606 8.445489 6.028641 7.459219 8.937214 8.901253 9.179815 7.175200 6.097840 8.462049 9.976824 8.000717 5.087930 5.060989 7.043618 4.342996 4.856738 3.835915 5.656077 3.727795 3.449424 2.947687 5.086736 5.942246 1.092214 1.878726 2.116637 3.108693 2.624484 4.003488 4.331890 4.565265 4.538375 0.000000 C16H16BN4O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.0083999999999 AuxInfo=1/0/N:9,12,6,8,5,7,21,22,3,4,1,2,20,17,19,18,27,25;29,34,31,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2;1.3,3.3/rA:38nC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2C3C3C3HHNHNHC3HC3HOCHHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s2s7;s1s5;s17;;s21;s21;s22;s20s22;s25;s20s21;s27;;s29;s29;s31;s31;s33;s34;s34;s34;s29;/rC:-1.9395,-.6659,-.0074;-.3134,1.1528,-.1908;-2.6185,.583,.0708;-1.6407,1.6756,-.038;-3.9115,-1.819,.2072;-3.997,.594,.2242;.5358,3.2835,-.2959;-1.8397,3.0486,-.0142;-4.6554,-.6394,.2937;-4.419,-2.7884,.26;-4.5611,1.5286,.2895;-.721,3.8746,-.1443;1.4219,3.9217,-.4058;-2.8391,3.4773,.1021;-5.7389,-.6909,.4137;-.8162,4.9618,-.1323;-.4196,-.3983,-.172;.7491,1.9689,-.3214;-2.5863,-1.8469,.0605;.5182,-1.6134,-.2564;.9916,-3.8039,-.2872;2.1678,-3.1198,-.3823;.7958,-4.8712,-.268;3.1904,-3.4752,-.4584;1.8541,-1.781,-.3658;2.5372,-1.0109,-.38;-.0018,-2.8637,-.2125;-1.0319,-2.9639,-.1157;3.6742,.0672,2.1662;3.3993,.4862,3.1336;3.4875,.7842,1.0606;3.0564,1.7902,1.0639;3.7552,.2752,-.1738;3.8194,1.2162,-1.2336;4.6521,1.9202,-1.074;4.0087,.6465,-2.1519;2.86,1.7508,-1.3132;4.0865,-.9434,2.1268; 0.3648501 0.2418596 0.1566708 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= 1022 1022 1022 1022 1022 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -937.945445301110 -938.180093893778 -0.234648592668 -938.422299131817 -0.242205238039 -938.422586412409 -0.000287280592 -938.422634151865 -0.000047739456 -938.422646611432 -0.000012459568 -938.422647504057 -0.000000892625 -938.422647792348 -0.000000288291 -938.422647907791 -0.000000115443 -938.422647959584 -0.000000051793 -938.422647981002 -0.000000021418 -938.422647985050 -0.000000004048 -938.422647985718 -0.000000000668 -938.422647985848 -0.000000000130 -938.422647985886 -0.000000000038 -938.422647986 15 0.7677 9.334542939428e+02 -5.523204001783e+03 1.981921213492e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570711914 LenY= 1569645858 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. 0.7677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C C C H H C H H H H B N N C C C H H N H N H C H C H O C H H H H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 13 13 13 1 1 14 1 14 1 13 1 13 1 17 13 1 1 1 1 -0.02336 -0.02552 0.00206 0.00233 -0.00846 -0.00797 -0.00855 -0.00815 0.00720 0.00060 0.00058 0.00732 0.00060 0.00061 -0.00165 -0.00167 0.00723 0.00857 0.00893 -0.02713 -0.00332 -0.00204 -0.00029 -0.00053 0.01231 -0.00148 0.01362 -0.00160 -0.00001 0.00001 0.00021 -0.00001 -0.00072 0.00009 0.00001 0.00000 0.00001 0.00001 -26.26672 -28.69404 2.31117 2.61820 -9.50575 -8.95934 -9.61289 -9.16281 8.09935 2.67768 2.60987 8.22833 2.67210 2.72677 -7.35912 -7.47142 10.36708 2.76768 2.88539 -30.49847 -3.73760 -2.29637 -1.31356 -2.38910 3.97850 -6.63424 4.39933 -7.13300 -0.01394 0.04731 0.23928 -0.05801 0.43484 0.09862 0.04960 0.00217 0.03711 0.03089 -9.37262 -10.23875 0.82468 0.93424 -3.39189 -3.19691 -3.43012 -3.26952 2.89005 0.95546 0.93127 2.93607 0.95347 0.97298 -2.62592 -2.66599 3.69923 0.98758 1.02958 -10.88261 -1.33367 -0.81940 -0.46871 -0.85249 1.41963 -2.36726 1.56979 -2.54523 -0.00497 0.01688 0.08538 -0.02070 0.15516 0.03519 0.01770 0.00078 0.01324 0.01102 -8.76163 -9.57130 0.77092 0.87334 -3.17078 -2.98851 -3.20651 -3.05638 2.70165 0.89318 0.87056 2.74468 0.89132 0.90955 -2.45474 -2.49220 3.45808 0.92320 0.96246 -10.17319 -1.24673 -0.76599 -0.43816 -0.79692 1.32709 -2.21294 1.46746 -2.37931 -0.00465 0.01578 0.07982 -0.01935 0.14505 0.03290 0.01654 0.00072 0.01238 0.01030 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 0.000801 0.008509 -0.048942 -0.055663 0.030752 0.027498 0.022706 0.021865 -0.055218 0.003567 0.003830 -0.063201 -0.000681 -0.001648 0.008859 -0.008848 -0.135974 -0.096497 -0.094471 0.013651 -0.007528 -0.015908 -0.001868 0.003499 -0.108351 0.003293 -0.122306 0.009763 0.001170 0.000485 0.001982 0.001723 0.002267 0.001558 0.000966 0.001153 0.002104 0.001104 0.003048 0.008722 -0.056495 -0.052813 0.023285 0.022401 0.030657 0.029987 -0.064923 -0.001049 -0.001283 -0.058535 0.003155 0.004303 -0.008926 0.008974 -0.141785 -0.096452 -0.102383 0.009247 -0.005836 -0.015756 0.003614 -0.002102 -0.112703 0.000807 -0.116975 -0.004304 -0.000841 -0.000677 -0.000622 -0.000490 -0.000979 -0.000527 -0.000285 -0.000561 -0.000631 -0.000842 -0.003849 -0.017232 0.105437 0.108476 -0.054036 -0.049899 -0.053363 -0.051852 0.120141 -0.002518 -0.002547 0.121736 -0.002474 -0.002654 0.000067 -0.000125 0.277759 0.192948 0.196854 -0.022898 0.013365 0.031664 -0.001745 -0.001396 0.221054 -0.004100 0.239281 -0.005459 -0.000329 0.000192 -0.001360 -0.001233 -0.001288 -0.001030 -0.000681 -0.000592 -0.001474 -0.000262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 0.006362 0.008568 -0.002160 -0.002282 -0.001643 0.001999 -0.002653 0.001458 0.000311 -0.000767 0.001129 -0.000515 -0.001291 0.000580 0.000944 -0.001337 0.000566 0.002509 0.002826 -0.005764 -0.002184 -0.002120 0.000272 -0.002700 -0.002678 0.008838 -0.002180 0.001894 0.000358 0.000306 0.000919 0.001232 0.000255 0.001014 0.000656 0.000557 0.001324 -0.000032 -0.000177 -0.002557 0.017660 0.019983 -0.009442 -0.008722 -0.009446 -0.008693 0.019876 -0.000684 -0.000714 0.022115 -0.000220 -0.000115 -0.000985 0.001047 0.043623 0.036649 0.031387 -0.003224 0.002469 0.003542 0.000040 -0.000321 0.021554 -0.000628 0.031041 -0.001465 0.001383 0.001212 0.001135 0.001280 -0.000155 -0.000793 -0.000312 -0.001032 -0.001363 0.001260 -0.000560 -0.002524 -0.000420 -0.000408 0.000442 -0.000015 0.000304 -0.000045 -0.000748 0.000090 -0.000122 -0.000208 0.000157 -0.000066 -0.000140 0.000159 0.003612 0.000109 -0.000194 0.000532 -0.000057 0.000107 -0.000041 0.000199 -0.000455 -0.000701 -0.001100 -0.000192 0.000333 0.000344 0.000322 0.000457 -0.000186 -0.000194 -0.000122 -0.000320 -0.000490 0.000103 0.7246 -0.6239 -0.2928 0.2519 -0.1557 0.9551 0.6415 0.7659 -0.0443 -0.0046 -0.0038 0.0084 -0.618 -0.511 1.128 -0.22 -0.182 0.403 -0.206 -0.17 0.376 1 C 13 0.074 0.0713 0.9947 0.7111 -0.7031 -0.0025 0.6992 0.7075 -0.1027 -0.0176 0.0 0.0176 -2.362 0.006 2.356 -0.843 0.002 0.841 -0.788 0.002 0.786 2 C 13 0.3162 0.9482 -0.0319 0.942 -0.3178 -0.1077 0.1123 -0.004 0.9937 -0.0572 -0.0502 0.1074 -7.676 -6.741 14.417 -2.739 -2.405 5.144 -2.56 -2.248 4.809 3 C 13 0.9325 0.3437 -0.1105 -0.3408 0.9391 0.0448 0.1192 -0.0041 0.9929 -0.0589 -0.052 0.1109 -7.9 -6.978 14.879 -2.819 -2.49 5.309 -2.635 -2.328 4.963 4 C 13 0.1093 -0.0033 0.994 0.1864 0.9823 -0.0172 0.9764 -0.1872 -0.108 -0.0551 0.023 0.0321 -7.391 3.082 4.309 -2.637 1.1 1.538 -2.465 1.028 1.437 5 C 13 0.1107 -0.0028 0.9939 -0.284 0.9582 0.0343 0.9524 0.2861 -0.1053 -0.0509 0.0218 0.0291 -6.826 2.926 3.9 -2.436 1.044 1.392 -2.277 0.976 1.301 6 C 13 0.1214 2.0E-4 0.9926 0.938 0.327 -0.1148 -0.3246 0.945 0.0395 -0.0545 0.0229 0.0316 -7.316 3.078 4.238 -2.61 1.098 1.512 -2.44 1.027 1.414 7 C 13 0.1156 -0.0015 0.9933 0.9746 -0.1928 -0.1137 0.1917 0.9812 -0.0208 -0.0529 0.0226 0.0303 -7.094 3.031 4.062 -2.531 1.082 1.45 -2.366 1.011 1.355 8 C 13 -0.0515 0.9986 0.0096 0.9925 0.0523 -0.1109 0.1112 -0.0038 0.9938 -0.0649 -0.0574 0.1224 -8.715 -7.706 16.421 -3.11 -2.75 5.859 -2.907 -2.57 5.477 9 C 13 0.11 -0.003 0.9939 0.1577 0.9874 -0.0145 0.9814 -0.1583 -0.1091 -0.0026 -0.0012 0.0038 -1.384 -0.626 2.01 -0.494 -0.223 0.717 -0.462 -0.209 0.67 10 H 1 0.1103 -0.0022 0.9939 -0.2033 0.9788 0.0247 0.9729 0.2048 -0.1075 -0.0026 -0.0015 0.0041 -1.401 -0.811 2.212 -0.5 -0.289 0.789 -0.467 -0.271 0.738 11 H 1 0.9909 0.0665 -0.1168 -0.0659 0.9978 0.0092 0.1171 -0.0015 0.9931 -0.0658 -0.0585 0.1243 -8.835 -7.85 16.686 -3.153 -2.801 5.954 -2.947 -2.619 5.566 12 C 13 0.1201 -1.0E-4 0.9928 0.9486 0.2951 -0.1147 -0.2929 0.9555 0.0355 -0.0025 -0.0011 0.0036 -1.334 -0.564 1.898 -0.476 -0.201 0.677 -0.445 -0.188 0.633 13 H 1 0.1117 2.0E-4 0.9937 0.9891 -0.097 -0.1112 0.0964 0.9953 -0.011 -0.0027 -0.0017 0.0044 -1.423 -0.903 2.326 -0.508 -0.322 0.83 -0.475 -0.301 0.776 14 H 1 -0.0523 0.9986 0.0098 0.1104 -0.004 0.9939 0.9925 0.0531 -0.11 -0.009 -0.0 0.009 -4.79 -0.022 4.812 -1.709 -0.008 1.717 -1.598 -0.007 1.605 15 H 1 0.9903 0.0744 -0.1173 0.1176 -1.0E-4 0.9931 -0.0739 0.9972 0.0088 -0.0091 -0.0 0.0091 -4.841 -0.001 4.841 -1.727 -0.0 1.728 -1.615 -0.0 1.615 16 H 1 -0.1413 0.99 0.0062 0.9845 0.1411 -0.1039 0.1037 0.0086 0.9946 -0.1418 -0.1405 0.2823 -24.286 -24.055 48.341 -8.666 -8.583 17.249 -8.101 -8.024 16.125 17 B 11 0.91 -0.399 -0.1129 0.3958 0.9169 -0.0507 0.1237 0.0014 0.9923 -0.1021 -0.0954 0.1975 -3.939 -3.678 7.618 -1.406 -1.313 2.718 -1.314 -1.227 2.541 18 N 14 -0.4288 0.9022 0.0454 0.8971 0.4312 -0.0957 0.1059 4.0E-4 0.9944 -0.1037 -0.0965 0.2002 -4.001 -3.72 7.721 -1.428 -1.327 2.755 -1.335 -1.241 2.575 19 N 14 0.0871 -9.0E-4 0.9962 0.5568 0.8292 -0.0479 0.826 -0.5589 -0.0727 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3.51205 3.52331 3.52862 3.53121 3.54075 3.54520 3.55030 3.55687 3.55866 3.57035 3.57371 3.57751 3.58861 3.59864 3.60699 3.61214 3.62072 3.62310 3.62938 3.63690 3.64250 3.64481 3.65318 3.65845 3.66129 3.67310 3.67660 3.67975 3.70295 3.70701 3.70900 3.70989 3.71459 3.71987 3.73281 3.73497 3.74827 3.75022 3.76377 3.77309 3.78225 3.78618 3.78895 3.80480 3.81368 3.81972 3.83114 3.83591 3.84212 3.85681 3.86613 3.87412 3.87741 3.88198 3.88588 3.89017 3.89517 3.90267 3.90728 3.91662 3.91974 3.92474 3.92857 3.93195 3.93535 3.94359 3.95490 3.96269 3.96733 3.98368 3.98577 3.99222 3.99696 4.00364 4.01987 4.02585 4.03263 4.04525 4.04602 4.05065 4.05258 4.05804 4.07817 4.08620 4.09044 4.09458 4.10326 4.10629 4.12328 4.13534 4.14091 4.14761 4.15696 4.16244 4.17827 4.18294 4.18872 4.19073 4.19876 4.21736 4.22094 4.23582 4.24153 4.24479 4.25053 4.25482 4.25994 4.26945 4.28351 4.29042 4.29502 4.29791 4.31217 4.32493 4.33896 4.34748 4.35607 4.36391 4.36918 4.39219 4.39367 4.40415 4.40800 4.41003 4.41677 4.42027 4.42305 4.42592 4.43490 4.43927 4.45502 4.47513 4.48546 4.49526 4.49761 4.51143 4.51774 4.53145 4.54353 4.55566 4.56424 4.57794 4.58181 4.58559 4.60141 4.61432 4.61857 4.63409 4.63920 4.65469 4.66385 4.68086 4.69154 4.69825 4.70691 4.71138 4.72047 4.73102 4.73364 4.74052 4.74566 4.75254 4.77033 4.80060 4.81311 4.82897 4.83912 4.84641 4.85822 4.87026 4.87963 4.89221 4.91181 4.92440 4.92632 4.92905 4.94139 4.94667 4.95562 4.96557 4.98384 4.98719 4.99222 5.00978 5.03370 5.04623 5.05120 5.06190 5.06440 5.06919 5.07801 5.09022 5.09873 5.10531 5.11733 5.13378 5.14479 5.15387 5.16268 5.16572 5.17874 5.18682 5.21024 5.21473 5.22019 5.23882 5.24543 5.24762 5.25805 5.26280 5.27934 5.29109 5.30165 5.31953 5.33419 5.34319 5.36404 5.37616 5.39685 5.41245 5.41904 5.42381 5.42593 5.43129 5.44117 5.45671 5.46471 5.48025 5.48602 5.49447 5.49675 5.52111 5.52423 5.55376 5.57108 5.57544 5.58841 5.60118 5.61137 5.62407 5.65169 5.65788 5.67104 5.68767 5.70658 5.71008 5.72383 5.74109 5.76770 5.77840 5.78518 5.81092 5.82319 5.84800 5.85758 5.88848 5.93753 5.95171 5.98046 5.99624 6.00506 6.03604 6.05262 6.05407 6.11197 6.12165 6.16410 6.17372 6.18411 6.21971 6.23364 6.29182 6.36841 6.50264 6.62420 6.64015 6.78102 6.85276 6.87550 6.89857 6.93610 7.02016 7.07982 7.20661 7.37866 7.57964 15.91300 22.99607 23.07887 23.11237 23.16598 23.22955 23.26475 23.28347 23.38997 23.41458 23.51545 23.66135 23.67333 23.67956 23.69057 23.73541 23.93380 32.81812 32.94336 33.04003 33.15045 44.38899 2-A. 1.9019 -1.6025 -0.6139 2.5617 -114.3192 -105.9669 -131.5533 -4.9016 -5.5293 0.5779 2.9606 11.3129 -14.2735 -4.9016 -5.5293 0.5779 -14.2896 -45.3984 0.3256 21.5158 0.2657 -15.5797 26.7611 -1.1135 -4.1211 -3.4951 -5112.0134 -3011.9360 -490.9058 -25.3475 -160.3349 -55.9525 12.1737 -3.9779 1.2370 -1317.1548 -1008.1743 -723.5639 -21.3538 -23.7260 12.6476 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-09-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-938.422648 S2=0.767667 S2-1=0. 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