Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 83 84 416 (5D, 7F) def2SVP 114 114 C1[X(C17H16BN4O2)] C1[X(C17H16BN4O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 303.0185 0 2 AuxInfo=1/0/N:28,9,16,8,17,22,10,15,33,34,25,5,4,1,6,7,32,3,11,18,39,37,2,27/E:(2,3)(4,5)(7,8)(9,10)(12,13)(15,16)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2,20.2,23.1/rA:40nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHCHHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:-1.9726,1.5819,.0318;-2.7828,2.4218,.3985;.104,-.6066,-.4952;-2.4165,.1934,-.2818;-.5404,1.9392,-.1714;.4439,.9737,-.4899;-1.4958,-.8332,-.5919;-.1969,3.2883,-.0405;1.1188,3.6724,-.243;2.0305,2.6663,-.5726;1.7189,1.3852,-.6879;-.9816,4.002,.2216;1.4392,4.713,-.1522;3.084,2.9264,-.751;-3.263,-2.3108,-.8555;-4.234,-1.35,-.5544;-3.7898,-.0703,-.2593;-1.9599,-2.0763,-.8709;-4.473,.7442,-.0061;-3.5739,-3.3375,-1.0958;-5.2957,-1.6081,-.5532;.8603,-1.5084,-1.6799;.3212,-1.3438,-2.6301;.6855,-2.5698,-1.4222;2.2972,-1.2743,-1.9492;2.5972,-.3686,-2.4899;3.2036,-1.6767,-.9931;4.3101,-.8345,-.8478;3.9893,.1654,-.5089;4.9825,-1.2828,-.1001;4.8697,-.7337,-1.7995;.4707,-1.1946,1.0105;.4832,-.8433,3.28;1.7565,-1.046,2.8957;.0927,-.6798,4.2835;2.6493,-1.1047,3.5181;1.8333,-.9704,1.501;2.5245,-1.5176,1.0005;-.3063,-.6161,2.1266;-1.2512,-.9823,2.1678; /usr/local/CompChem/Gaussian/g16/g16 Output=18_p_OMe_neutro.log chk=18_p_OMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 1 1 1 0 0 0 1 1 2 1 2 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 22 25 25 27 28 28 28 32 32 33 33 33 34 34 37 39 2 4 5 6 7 22 32 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 37 39 34 35 39 36 37 38 40 1.2233 1.4911 1.4899 1.6164 1.6186 1.67 1.6575 1.4135 1.3986 1.4151 1.3983 1.3544 1.3559 1.3855 1.0927 1.3972 1.0926 1.3235 1.0997 1.3988 1.3241 1.0993 1.3863 1.0926 1.0928 1.1049 1.1061 1.4805 1.0967 1.3776 1.3981 1.1035 1.101 1.1086 1.4654 1.4778 1.3454 1.0892 1.416 1.0899 1.3989 1.0138 1.0142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 3 23 23 24 22 22 26 25 27 27 27 29 29 30 3 3 37 34 34 35 33 33 36 32 32 34 32 32 33 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 22 22 22 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 37 37 37 39 39 39 4 5 5 7 22 32 22 32 32 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 23 24 25 24 25 25 26 27 27 28 29 30 31 30 31 31 37 39 39 35 39 39 36 37 37 34 38 38 33 40 40 120.3469 120.8529 118.7386 110.1781 115.7862 107.298 109.2449 102.9014 110.6488 121.9089 117.6836 120.4075 122.3887 117.0509 120.5597 121.4311 119.641 118.7133 121.9344 118.6187 119.2155 119.1532 118.4368 122.4099 117.0313 122.0305 120.9382 124.33 119.5441 116.1257 120.2024 124.3321 119.4849 116.1827 117.2226 120.8326 121.9448 119.0282 118.4904 122.4812 119.7914 107.981 106.3429 118.8956 105.4358 107.0658 110.3369 119.0702 117.7796 113.792 114.6377 110.3417 107.9746 111.411 109.7464 109.1544 108.1701 117.0979 115.5251 100.1468 128.6926 108.6128 121.7668 128.3345 109.1804 121.8271 105.9298 112.7151 120.0358 105.0265 112.2797 115.3682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2 2 5 5 2 2 4 4 7 7 22 22 32 32 6 6 22 22 32 32 6 6 6 7 7 7 32 32 32 6 6 7 7 22 22 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 23 23 24 24 22 26 25 25 25 3 3 39 39 3 3 37 37 35 35 39 39 34 34 35 35 33 33 36 36 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 32 32 32 32 32 32 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 25 25 25 25 25 25 27 27 28 28 28 37 37 37 37 39 39 39 39 34 34 34 34 39 39 39 39 37 37 37 37 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 23 24 25 23 24 25 23 24 25 37 39 37 39 37 39 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 26 27 26 27 26 27 28 28 29 30 31 34 38 34 38 33 40 33 40 36 37 36 37 32 40 32 40 32 38 32 38 -174.2376 5.6974 8.5943 -171.4707 174.7996 -5.5155 -8.0472 171.6377 18.7626 -166.6295 143.3414 -42.0508 -92.5581 82.0497 -18.2978 167.2745 -146.5547 39.0176 95.8546 -78.5731 -78.2422 169.0037 43.8677 46.8173 -65.9368 168.9272 159.4168 46.6627 -78.4733 -55.4863 62.1354 -171.716 -54.0943 71.6893 -170.689 5.7154 -179.8891 -174.2178 0.1776 179.623 -0.5228 -0.441 179.4132 -6.7928 178.5507 173.5331 -1.1234 -178.899 1.2476 0.792 -179.0614 -174.2103 0.5441 174.884 0.3017 0.0865 -179.9538 179.9338 -0.1065 -0.6963 179.4707 179.3436 -0.4895 0.3725 -179.7893 0.2596 -179.6654 -179.9591 0.1159 -0.5352 179.6769 0.2323 -179.6157 -179.8436 0.3084 -74.2973 70.2441 48.269 -167.1896 162.5183 -52.9403 -143.946 2.4034 62.9419 -177.1179 -58.4745 156.955 -69.9051 31.2716 164.4115 -158.0656 75.8216 -31.3201 -157.4329 1.2305 -169.4765 170.1874 -0.5197 20.9111 145.0865 -169.2169 -45.0416 -20.3512 -149.3192 168.2226 39.2546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 440 A 416 A 712 440 2030.2185488839 40 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 35 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00411 0.00593 0.00771 0.00888 0.01079 0.01160 0.01307 0.01406 0.01490 0.01695 0.01701 0.01735 0.01941 0.02088 0.02157 0.02171 0.02174 0.02205 0.02209 0.02217 0.02322 0.02364 0.02414 0.02432 0.02471 0.02513 0.03538 0.03968 0.04363 0.05046 0.05250 0.05628 0.05921 0.08172 0.08525 0.09776 0.10167 0.10550 0.12673 0.13036 0.14595 0.15431 0.15935 0.15946 0.15980 0.15992 0.15999 0.16003 0.16014 0.16019 0.16032 0.16089 0.16200 0.17129 0.18237 0.19792 0.20866 0.21725 0.22087 0.22109 0.22566 0.23073 0.23481 0.23513 0.23616 0.24211 0.24752 0.25015 0.25040 0.25357 0.26957 0.30637 0.32286 0.32702 0.32826 0.33029 0.33201 0.33365 0.33570 0.33717 0.33753 0.33843 0.34315 0.34506 0.34512 0.34536 0.34571 0.34816 0.34914 0.35124 0.36946 0.37607 0.40105 0.40630 0.41533 0.43867 0.44165 0.44489 0.44677 0.44828 0.45496 0.46325 0.46720 0.46887 0.47570 0.49664 0.49920 0.53001 0.54458 0.59281 0.59529 0.61840 0.94036 -2.17147543e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.29875 2.82767 2.83114 3.03525 3.03311 3.19166 3.02179 2.65977 2.64125 2.66162 2.63969 2.55780 2.55646 2.62418 2.06429 2.63438 2.06186 2.51609 2.07107 2.63704 2.51354 2.07119 2.62273 2.06187 2.06429 2.08345 2.08591 2.78634 2.07726 2.57631 2.63923 2.09212 2.07525 2.08762 2.52607 2.52626 2.57608 2.05060 2.60161 2.05069 2.60148 1.94898 1.94516 2.10615 2.10393 2.07162 1.94493 1.89784 1.94044 1.85850 1.94068 1.87782 2.12608 2.06681 2.09010 2.12840 2.06349 2.09094 2.09733 2.08680 2.09688 2.10159 2.07824 2.10005 2.07694 2.07381 2.13241 2.05697 2.12342 2.10266 2.15793 2.09460 2.03065 2.08561 2.15848 2.09351 2.03119 2.05756 2.10211 2.12347 2.07580 2.07460 2.13277 2.08375 1.87955 1.87922 2.00095 1.87478 1.91714 1.90786 2.10755 2.00514 2.01476 2.02113 1.94377 1.88168 1.94890 1.89887 1.88907 1.90066 2.21012 2.21539 1.85581 2.28041 1.85680 2.14596 2.27967 1.85669 2.14680 1.92776 2.04318 2.31220 1.92759 2.04867 2.30506 3.03266 -0.13009 -0.16723 2.95321 -3.03421 0.13612 0.16561 -2.94725 -0.41983 2.79242 1.62344 -1.44750 -2.59547 0.61678 0.41918 -2.80934 -1.64783 1.40684 2.59468 -0.63384 -0.94207 -2.95887 1.19721 1.15561 -0.86118 -2.98829 -3.04547 1.22092 -0.90618 -0.47188 2.74448 -2.64991 0.56645 1.60443 -1.46240 -0.14559 3.08402 3.01743 -0.03614 -3.10084 0.03475 0.02005 -3.12755 0.14838 -3.06428 -3.02239 0.04814 3.09159 -0.04177 -0.02191 3.12792 3.03669 -0.03427 -3.03349 0.02126 -0.01604 -3.14027 3.11704 -0.00720 0.03125 -3.10771 -3.12748 0.01674 -0.00568 3.13337 -0.02516 3.12723 3.11660 -0.01418 0.00972 -3.13205 0.00917 -3.12620 3.13982 0.00445 -1.21298 1.33154 0.90585 -2.83281 2.95877 -0.77989 -2.91926 -0.34220 1.08080 -3.12047 -1.03333 -3.06429 0.08524 0.01505 -3.11861 3.06638 -0.13277 -0.01271 3.07132 0.00152 -3.13259 3.13769 0.00358 0.00563 -3.06709 -3.14086 0.06960 -0.01171 3.12030 3.13666 -0.01451 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00016 0.00017 0.00017 0.00018 0.00017 0.00018 0.00005 0.00006 -0.00002 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00002 -0.00000 -0.00004 0.00001 -0.00003 0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00005 0.00001 0.00006 0.00003 -0.00002 -0.00001 -0.00007 2.29875 2.82767 2.83114 3.03525 3.03311 3.19165 3.02180 2.65977 2.64124 2.66163 2.63969 2.55780 2.55647 2.62418 2.06429 2.63437 2.06186 2.51609 2.07107 2.63704 2.51354 2.07119 2.62273 2.06187 2.06429 2.08345 2.08591 2.78633 2.07726 2.57631 2.63923 2.09212 2.07525 2.08762 2.52607 2.52627 2.57608 2.05060 2.60161 2.05069 2.60148 1.94898 1.94517 2.10615 2.10393 2.07162 1.94493 1.89786 1.94044 1.85852 1.94067 1.87781 2.12607 2.06682 2.09010 2.12840 2.06350 2.09093 2.09733 2.08681 2.09688 2.10161 2.07823 2.10005 2.07694 2.07380 2.13241 2.05697 2.12342 2.10267 2.15793 2.09459 2.03066 2.08562 2.15848 2.09351 2.03119 2.05756 2.10210 2.12347 2.07580 2.07462 2.13275 2.08375 1.87953 1.87921 2.00097 1.87479 1.91716 1.90784 2.10756 2.00514 2.01476 2.02114 1.94378 1.88168 1.94890 1.89887 1.88907 1.90065 2.21013 2.21538 1.85581 2.28041 1.85680 2.14597 2.27967 1.85669 2.14680 1.92776 2.04317 2.31221 1.92760 2.04865 2.30508 3.03265 -0.13009 -0.16727 2.95317 -3.03421 0.13612 0.16563 -2.94723 -0.41980 2.79240 1.62350 -1.44748 -2.59541 0.61679 0.41913 -2.80932 -1.64790 1.40683 2.59462 -0.63383 -0.94204 -2.95883 1.19726 1.15566 -0.86113 -2.98822 -3.04544 1.22096 -0.90613 -0.47190 2.74447 -2.64992 0.56646 1.60442 -1.46239 -0.14554 3.08400 3.01747 -0.03617 -3.10083 0.03476 0.02007 -3.12754 0.14836 -3.06425 -3.02241 0.04816 3.09158 -0.04178 -0.02191 3.12791 3.03671 -0.03429 -3.03354 0.02128 -0.01605 -3.14028 3.11702 -0.00721 0.03128 -3.10772 -3.12747 0.01673 -0.00569 3.13340 -0.02518 3.12723 3.11660 -0.01418 0.00971 -3.13206 0.00918 -3.12619 3.13982 0.00445 -1.21282 1.33171 0.90601 -2.83264 2.95894 -0.77970 -2.91921 -0.34214 1.08078 -3.12049 -1.03336 -3.06430 0.08528 0.01502 -3.11859 3.06638 -0.13282 -0.01270 3.07130 0.00154 -3.13261 3.13772 0.00356 0.00564 -3.06703 -3.14085 0.06966 -0.01168 3.12028 3.13665 -0.01458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000713 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.090368e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 22 25 25 27 28 28 28 32 32 33 33 33 34 34 37 39 2 4 5 6 7 22 32 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 37 39 34 35 39 36 37 38 40 1.2164 1.4963 1.4982 1.6062 1.6051 1.689 1.5991 1.4075 1.3977 1.4085 1.3969 1.3535 1.3528 1.3887 1.0924 1.3941 1.0911 1.3315 1.096 1.3955 1.3301 1.096 1.3879 1.0911 1.0924 1.1025 1.1038 1.4745 1.0992 1.3633 1.3966 1.1071 1.0982 1.1047 1.3367 1.3368 1.3632 1.0851 1.3767 1.0852 1.3766 1.0314 1.0293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 3 23 23 24 22 22 26 25 27 27 27 29 29 30 3 3 37 34 34 35 33 33 36 32 32 34 32 32 33 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 22 22 22 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 37 37 37 39 39 39 4 5 5 7 22 32 22 32 32 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 23 24 25 24 25 25 26 27 27 28 29 30 31 30 31 31 37 39 39 35 39 39 36 37 37 34 38 38 33 40 40 120.6734 120.5461 118.6952 111.4362 108.7382 111.1791 106.4843 111.1929 107.5914 121.8153 118.4195 119.7541 121.9483 118.2295 119.8018 120.1682 119.5651 120.1423 120.4125 119.0744 120.324 118.9998 118.8204 122.178 117.8556 121.6631 120.4738 123.6405 120.0115 116.3478 119.4969 123.672 119.9491 116.3789 117.8895 120.4418 121.6657 118.9344 118.8659 122.1987 119.39 107.6902 107.6715 114.6457 107.4171 109.8442 109.3123 120.7536 114.8861 115.4371 115.8024 111.37 107.812 111.6637 108.7971 108.2357 108.8998 126.6303 126.9325 106.3301 130.658 106.3869 122.9544 130.6153 106.3804 123.0028 110.4528 117.0657 132.4795 110.443 117.3801 132.0704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2 2 5 5 2 2 4 4 7 7 22 22 32 32 6 6 22 22 32 32 6 6 6 7 7 7 32 32 32 6 6 7 7 22 22 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 23 23 24 24 22 26 25 25 25 3 3 39 39 3 3 37 37 35 35 39 39 34 34 35 35 33 33 36 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 32 32 32 32 32 32 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 25 25 25 25 25 25 27 27 28 28 28 37 37 37 37 39 39 39 39 34 34 34 34 39 39 39 39 37 37 37 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 23 24 25 23 24 25 23 24 25 37 39 37 39 37 39 3 18 3 18 16 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0352396783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.0185 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6.258684 5.279254 8.872777 8.315053 6.232810 7.772224 8.818124 8.719544 6.521955 9.649336 8.089127 9.814293 4.409209 5.308588 4.503658 3.252036 3.552554 2.023575 1.098173 1.793088 0.000000 7.570054 8.590635 5.095536 7.488404 6.690721 5.525516 6.493295 7.337417 6.977929 5.887676 5.098147 8.306778 7.717839 5.882352 8.131501 8.982286 8.687985 6.906406 9.501045 8.601205 9.991343 4.077909 4.678649 4.370369 2.649525 2.632848 2.076075 1.104722 1.792076 1.792296 0.000000 4.439246 5.654961 1.599063 3.895170 3.895017 2.644366 2.643651 5.035687 5.206511 4.292099 2.979565 5.989076 6.253541 4.858391 4.284965 5.201598 5.034851 2.974663 5.989681 4.851323 6.247838 2.653682 3.591716 2.935493 3.060645 3.584509 2.950702 3.905289 3.848000 4.238585 4.854105 0.000000 6.529568 7.730735 3.782404 5.768414 6.060506 4.816005 4.431420 7.145457 7.175626 6.109273 4.881590 8.107109 8.159589 6.422102 5.249331 6.448717 6.663852 4.136833 7.694934 5.386769 7.354818 4.517651 5.572849 4.415385 4.615349 5.230072 3.838812 4.434245 4.493419 4.190491 5.507987 2.228928 0.000000 6.512243 7.711527 3.780775 6.049164 5.747280 4.413293 4.811198 6.638719 6.424308 5.226692 4.115485 7.668277 7.329950 5.362362 6.105995 7.166726 7.134380 4.883093 8.094133 6.424559 8.149811 4.549111 5.573138 4.748716 4.344946 4.693247 3.610004 3.886240 3.638834 3.738765 4.989431 2.228920 1.363205 0.000000 7.436786 8.622089 4.751490 6.551571 7.070884 5.864426 5.206741 8.185182 8.244304 7.183940 5.964455 9.124444 9.225530 7.473063 5.627449 6.910160 7.307078 4.673329 8.361701 5.555963 7.722274 5.405159 6.466277 5.141872 5.516733 6.198918 4.620265 5.155009 5.315383 4.720868 6.201363 3.256275 1.085133 2.227878 0.000000 7.406451 8.587699 4.749192 7.049087 6.517096 5.179429 5.853676 7.264979 6.867681 5.588952 4.641079 8.316683 7.677590 5.514923 7.175562 8.226308 8.162607 5.962824 9.097755 7.472719 9.206020 5.458605 6.466838 5.714826 5.049356 5.251029 4.227277 4.156807 3.753894 3.870600 5.230652 3.256524 2.227543 1.085178 2.776643 0.000000 5.294379 6.485349 2.625755 5.012666 4.427402 3.064930 3.883607 5.305260 5.123874 3.964412 2.778154 6.346533 6.070543 4.243433 5.585361 6.476325 6.224693 4.292347 7.120122 6.118286 7.523117 3.508561 4.438890 3.955745 3.387251 3.618956 3.047582 3.528712 3.167903 3.781892 4.562088 1.336739 2.193616 1.376642 3.261969 2.167984 0.000000 5.130810 6.265697 2.785645 5.146711 4.026551 2.676525 4.212368 4.687807 4.303844 3.049819 1.985871 5.765170 5.190535 3.231957 6.175752 6.910192 6.457772 4.885705 7.253350 6.828051 7.983592 3.614266 4.390258 4.304814 3.319066 3.228788 3.242682 3.523223 2.897391 3.982570 4.449663 2.026122 3.212170 2.208280 4.266468 2.668433 1.031354 0.000000 5.329017 6.522472 2.629280 4.464361 5.041628 3.902923 3.094901 6.254947 6.504264 5.606094 4.305920 7.152882 7.552373 6.133149 3.992027 5.158728 5.345255 2.804167 6.389275 4.266304 6.104718 3.441793 4.436390 3.291414 3.905410 4.629785 3.454853 4.424549 4.573672 4.459922 5.414403 1.336840 1.376711 2.193764 2.167519 3.262050 2.139842 3.099330 0.000000 5.191914 6.331107 2.798565 4.092106 5.198204 4.248540 2.731683 6.510618 6.957464 6.211505 4.912358 7.310912 8.032432 6.855725 3.102338 4.367034 4.758046 2.038017 5.838158 3.270616 5.250926 3.518769 4.409026 3.124309 4.279580 5.121176 3.963699 5.098937 5.378844 5.155846 6.003771 2.027894 2.203158 3.208543 2.661359 4.262213 3.098264 3.991623 1.029337 0.000000 C17H16BN4O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.0185 AuxInfo=1/0/N:28,9,16,8,17,22,10,15,33,34,25,5,4,1,6,7,32,3,11,18,39,37,2,27/E:(2,3)(4,5)(7,8)(9,10)(12,13)(15,16)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2,20.2,23.1/rA:40nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHCHHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:-2.7223,.8316,-.1606;-3.8413,1.2698,-.3494;.1078,-.2141,-.1726;-2.4728,-.6437,-.1452;-1.5822,1.7572,.1362;-.2546,1.297,.2338;-1.1725,-1.1754,-.0583;-1.8666,3.1075,.3532;-.8299,3.9684,.6886;.4501,3.4299,.8113;.7352,2.1481,.5914;-2.8999,3.4494,.2607;-1.0031,5.0305,.8688;1.2886,4.0712,1.1058;-2.0403,-3.3225,-.0097;-3.3563,-2.8744,-.1307;-3.5725,-1.5049,-.1939;-.9853,-2.5129,.0204;-4.5743,-1.0769,-.2746;-1.8326,-4.396,.0667;-4.1821,-3.5867,-.1634;.5841,-.2409,-1.7928;-.2155,.234,-2.3849;.6447,-1.2974,-2.1068;1.8715,.4238,-2.0663;1.9683,1.5158,-1.9868;2.9744,-.29,-1.702;4.1793,.4162,-1.6911;4.1531,1.2476,-.9605;4.9758,-.2828,-1.4033;4.4144,.8369,-2.6852;1.3277,-.77,.699;2.798,-2.147,1.6532;3.2328,-.8704,1.8517;3.2262,-3.0956,1.9603;4.113,-.4955,2.3639;2.3016,-.0467,1.2604;2.2263,.9793,1.1867;1.6215,-2.0508,.9447;.941,-2.7598,.6382; 0.3224086 0.2399001 0.1696065 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= 439 439 439 439 439 MxSgAt= 40 MxSgA2= 40. 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= 439 439 439 439 439 MxSgAt= 40 MxSgA2= 40. 1 0.7555 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 C O B C C C C C C C N H H H C C C N H H H C H H C H O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.00079 0.00196 0.03487 0.00279 0.00033 -0.00834 -0.00031 -0.00072 0.00108 -0.00118 0.01390 -0.00001 -0.00004 0.00014 -0.00101 0.00087 -0.00040 -0.00003 0.00007 0.00004 -0.00007 -0.02721 0.00282 0.00929 0.28789 -0.00650 0.09658 0.00219 0.00138 -0.00024 0.00241 -0.00793 0.00131 -0.00053 -0.00002 -0.00001 0.00572 -0.00010 0.01085 0.00007 -0.88520 -1.19004 50.01186 3.13735 0.36967 -9.38078 -0.35265 -0.81022 1.21590 -1.32193 4.48994 -0.05577 -0.16717 0.64498 -1.13071 0.98098 -0.45143 -0.01009 0.30011 0.17532 -0.33463 -30.58643 12.60616 41.50317 323.64896 -29.06876 -58.54850 2.46367 6.17718 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-0.0026 -8.0E-4 0.0034 -0.349 -0.104 0.453 -0.125 -0.037 0.162 -0.116 -0.035 0.151 5 C 13 0.484 0.8732 -0.0578 -0.1263 0.1351 0.9828 0.8659 -0.4683 0.1756 -0.0047 -1.0E-4 0.0048 -0.628 -0.01 0.638 -0.224 -0.003 0.228 -0.21 -0.003 0.213 6 C 13 -0.4274 -0.1702 0.8879 -0.0016 0.9823 0.1876 0.9041 -0.0788 0.4201 -0.0103 -0.002 0.0124 -1.387 -0.275 1.662 -0.495 -0.098 0.593 -0.463 -0.092 0.554 7 C 13 0.2053 -0.2069 0.9566 0.8479 0.5258 -0.0683 -0.4888 0.8251 0.2834 -0.0023 1.0E-4 0.0021 -0.303 0.016 0.287 -0.108 0.006 0.102 -0.101 0.005 0.096 8 C 13 0.9929 0.0382 0.1123 -0.0036 0.956 -0.2934 -0.1186 0.2909 0.9494 -0.003 -0.001 0.004 -0.404 -0.134 0.538 -0.144 -0.048 0.192 -0.135 -0.045 0.179 9 C 13 0.337 -0.1279 0.9328 0.9414 0.0313 -0.3358 0.0137 0.9913 0.1309 -0.0042 -6.0E-4 0.0048 -0.557 -0.08 0.638 -0.199 -0.029 0.228 -0.186 -0.027 0.213 10 C 13 -0.4449 -0.0408 0.8946 0.5416 0.7833 0.3051 0.7132 -0.6203 0.3264 -0.0196 -0.0096 0.0292 -0.755 -0.369 1.124 -0.269 -0.132 0.401 -0.252 -0.123 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-0.014310130 0.051818061 -0.093425607 -0.018465926 -0.011743519 0.010925088 -0.003189517 0.132478995 0.020364810 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7544 0.7544 0.7542 0.7542 0.7543 0.7543 0.7543 0.7542 0.7543 0.7543 0.7542 0.7543 0.7544 0.7543 0.7543 0.7543 0.7544 0.7544 0.7545 0.7547 0.7547 0.7548 0.7548 0.7549 0.7549 0.7549 0.7549 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 open 1 1 1 -1050.64765284358 -1050.64765362735 -0.000000783768 -1050.64765368133 -0.000000053986 -1050.64765368553 -0.000000004197 -1050.64765368741 -0.000000001882 -1050.64765368759 -0.000000000180 -1050.64765368767 -0.000000000080 -1050.64765368766 0.000000000015 -1050.64765369 8 0.7548 1.039953274980e+03 -6.491249045423e+03 2.376346632024e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572465946 LenY= 1572271905 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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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:28,9,16,8,17,22,10,15,33,34,25,5,4,1,6,7,32,3,11,18,39,37,2,27/E:(2,3)(4,5)(7,8)(9,10)(12,13)(15,16)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2,20.2,23.1/rA:40nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHCHHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:-2.0579,1.7645,-1.056;-2.8379,2.5079,-1.6205;.0068,-.2181,-.1023;-2.4812,.3936,-.6313;-.6784,2.2322,-.7056;.2898,1.3616,-.1685;-1.5671,-.5322,-.0943;-.3712,3.5821,-.8918;.8829,4.0452,-.5161;1.7713,3.1326,.0508;1.495,1.841,.2183;-1.1297,4.2404,-1.3215;1.1683,5.0909,-.6408;2.7587,3.4668,.3893;-3.2825,-2.0534,.2356;-4.2426,-1.2052,-.3177;-3.8294,.0459,-.7538;-1.9943,-1.7396,.3415;-4.5239,.7707,-1.1848;-3.576,-3.0399,.6125;-5.2841,-1.5221,-.3905;.6326,-.9402,-1.495;.206,-.4148,-2.3654;.2671,-1.9813,-1.5258;2.1046,-.9373,-1.5808;2.6566,.0001,-1.7384;2.727,-1.8578,-.7909;4.1062,-1.6966,-.6407;4.3492,-.7307,-.1574;4.4724,-2.5129,-.0039;4.6299,-1.7384,-1.6125;.7355,-.8833,1.156;1.3179,-2.33,2.7485;2.2357,-1.322,2.7451;1.2449,-3.2175,3.3685;3.1152,-1.1653,3.3611;1.8439,-.4436,1.7601;2.2341,.4524,1.4305;.4059,-2.0282,1.7624;-.4686,-2.4848,1.4686; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 1 1 1 0 0 0 1 1 2 1 2 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "18_p_OMe_neutro.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 22 25 25 27 28 28 28 32 32 33 33 33 34 34 37 39 2 4 5 6 7 22 32 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 37 39 34 35 39 36 37 38 40 1.2164 1.4963 1.4982 1.6062 1.6051 1.689 1.5991 1.4075 1.3977 1.4085 1.3969 1.3535 1.3528 1.3887 1.0924 1.3941 1.0911 1.3315 1.096 1.3955 1.3301 1.096 1.3879 1.0911 1.0924 1.1025 1.1038 1.4745 1.0992 1.3633 1.3966 1.1071 1.0982 1.1047 1.3367 1.3368 1.3632 1.0851 1.3767 1.0852 1.3766 1.0314 1.0293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 3 23 23 24 22 22 26 25 27 27 27 29 29 30 3 3 37 34 34 35 33 33 36 32 32 34 32 32 33 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 22 22 22 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 37 37 37 39 39 39 4 5 5 7 22 32 22 32 32 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 23 24 25 24 25 25 26 27 27 28 29 30 31 30 31 31 37 39 39 35 39 39 36 37 37 34 38 38 33 40 40 120.6734 120.5461 118.6952 111.4362 108.7382 111.1791 106.4843 111.1929 107.5914 121.8153 118.4195 119.7541 121.9483 118.2295 119.8018 120.1682 119.5651 120.1423 120.4125 119.0744 120.324 118.9998 118.8204 122.178 117.8556 121.6631 120.4738 123.6405 120.0115 116.3478 119.4969 123.672 119.9491 116.3789 117.8895 120.4418 121.6657 118.9344 118.8659 122.1987 119.39 107.6902 107.6715 114.6457 107.4171 109.8442 109.3123 120.7536 114.8861 115.4371 115.8024 111.37 107.812 111.6637 108.7971 108.2357 108.8998 126.6303 126.9325 106.3301 130.658 106.3869 122.9544 130.6153 106.3804 123.0028 110.4528 117.0657 132.4795 110.443 117.3801 132.0704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2 2 5 5 2 2 4 4 7 7 22 22 32 32 6 6 22 22 32 32 6 6 6 7 7 7 32 32 32 6 6 7 7 22 22 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 23 23 24 24 22 26 25 25 25 3 3 39 39 3 3 37 37 35 35 39 39 34 34 35 35 33 33 36 36 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 32 32 32 32 32 32 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 25 25 25 25 25 25 27 27 28 28 28 37 37 37 37 39 39 39 39 34 34 34 34 39 39 39 39 37 37 37 37 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 23 24 25 23 24 25 23 24 25 37 39 37 39 37 39 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 26 27 26 27 26 27 28 28 29 30 31 34 38 34 38 33 40 33 40 36 37 36 37 32 40 32 40 32 38 32 38 173.7587 -7.4535 -9.5816 169.2063 -173.8473 7.799 9.4885 -168.8651 -24.0544 159.9939 93.0164 -82.9354 -148.7093 35.3389 24.017 -160.9635 -94.4136 80.6058 148.6642 -36.3163 -53.9768 -169.5305 68.5954 66.2116 -49.3422 -171.2163 -174.4924 69.9538 -51.9203 -27.0368 157.2469 -151.8287 32.4551 91.9271 -83.7891 -8.3419 176.7011 172.8861 -2.0709 -177.6648 1.9911 1.1487 -179.1954 8.5013 -175.5704 -173.1702 2.758 177.1351 -2.3933 -1.2551 179.2166 173.9894 -1.9634 -173.806 1.218 -0.9188 -179.9242 178.593 -0.4125 1.7905 -178.0587 -179.1917 0.9591 -0.3254 179.5289 -1.4418 179.1773 178.5683 -0.8127 0.5566 -179.4531 0.5257 -179.1182 179.8986 0.2547 -69.4989 76.2918 51.9012 -162.3081 169.5252 -44.6842 -167.2613 -19.6068 61.9255 -178.7898 -59.2055 -175.5707 4.884 0.8622 -178.6831 175.6906 -7.6074 -0.7281 175.9738 0.0871 -179.4839 179.7764 0.2054 0.3229 -175.7311 -179.958 3.9881 -0.6709 178.78 179.7174 -0.8316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00215 0.00361 0.00443 0.00564 0.00693 0.00776 0.00846 0.01104 0.01133 0.01253 0.01336 0.01592 0.01782 0.01800 0.01992 0.02010 0.02060 0.02123 0.02253 0.02323 0.02637 0.02774 0.02834 0.02975 0.02980 0.03372 0.03531 0.03878 0.03977 0.03995 0.04169 0.04675 0.05180 0.05651 0.05802 0.06510 0.06844 0.08570 0.08686 0.09363 0.09669 0.09809 0.10442 0.10676 0.10721 0.10991 0.11673 0.11708 0.11782 0.12368 0.13186 0.13209 0.13633 0.14411 0.14888 0.16140 0.18586 0.18908 0.18955 0.19174 0.19937 0.20324 0.20588 0.20922 0.21646 0.22294 0.22604 0.22729 0.22816 0.23659 0.24410 0.25023 0.26253 0.27306 0.27796 0.29374 0.32535 0.33133 0.33287 0.33522 0.33728 0.33887 0.34673 0.34920 0.35079 0.35342 0.35501 0.36199 0.36689 0.36729 0.36847 0.37028 0.38408 0.38545 0.38708 0.40230 0.40413 0.42409 0.43125 0.44703 0.45097 0.46342 0.46681 0.46979 0.47425 0.48747 0.49144 0.50297 0.51757 0.52069 0.56606 0.56847 0.60895 0.87201 Angle between quadratic step and forces= 69.61 degrees. 1 2 0.00009515 0.00000001 0.00000001 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 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.29875 2.82767 2.83114 3.03525 3.03311 3.19166 3.02179 2.65977 2.64125 2.66162 2.63969 2.55780 2.55646 2.62418 2.06429 2.63438 2.06186 2.51609 2.07107 2.63704 2.51354 2.07119 2.62273 2.06187 2.06429 2.08345 2.08591 2.78634 2.07726 2.57631 2.63923 2.09212 2.07525 2.08762 2.52607 2.52626 2.57608 2.05060 2.60161 2.05069 2.60148 1.94898 1.94516 2.10615 2.10393 2.07162 1.94493 1.89784 1.94044 1.85850 1.94068 1.87782 2.12608 2.06681 2.09010 2.12840 2.06349 2.09094 2.09733 2.08680 2.09688 2.10159 2.07824 2.10005 2.07694 2.07381 2.13241 2.05697 2.12342 2.10266 2.15793 2.09460 2.03065 2.08561 2.15848 2.09351 2.03119 2.05756 2.10211 2.12347 2.07580 2.07460 2.13277 2.08375 1.87955 1.87922 2.00095 1.87478 1.91714 1.90786 2.10755 2.00514 2.01476 2.02113 1.94377 1.88168 1.94890 1.89887 1.88907 1.90066 2.21012 2.21539 1.85581 2.28041 1.85680 2.14596 2.27967 1.85669 2.14680 1.92776 2.04318 2.31220 1.92759 2.04867 2.30506 3.03266 -0.13009 -0.16723 2.95321 -3.03421 0.13612 0.16561 -2.94725 -0.41983 2.79242 1.62344 -1.44750 -2.59547 0.61678 0.41918 -2.80934 -1.64783 1.40684 2.59468 -0.63384 -0.94207 -2.95887 1.19721 1.15561 -0.86118 -2.98829 -3.04547 1.22092 -0.90618 -0.47188 2.74448 -2.64991 0.56645 1.60443 -1.46240 -0.14559 3.08402 3.01743 -0.03614 -3.10084 0.03475 0.02005 -3.12755 0.14838 -3.06428 -3.02239 0.04814 3.09159 -0.04177 -0.02191 3.12792 3.03669 -0.03427 -3.03349 0.02126 -0.01604 -3.14027 3.11704 -0.00720 0.03125 -3.10771 -3.12748 0.01674 -0.00568 3.13337 -0.02516 3.12723 3.11660 -0.01418 0.00972 -3.13205 0.00917 -3.12620 3.13982 0.00445 -1.21298 1.33154 0.90585 -2.83281 2.95877 -0.77989 -2.91926 -0.34220 1.08080 -3.12047 -1.03333 -3.06429 0.08524 0.01505 -3.11861 3.06638 -0.13277 -0.01271 3.07132 0.00152 -3.13259 3.13769 0.00358 0.00563 -3.06709 -3.14086 0.06960 -0.01171 3.12030 3.13666 -0.01451 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00004 0.00004 0.00001 -0.00003 0.00005 0.00001 0.00006 0.00001 -0.00003 0.00003 -0.00007 -0.00001 -0.00006 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00005 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00020 0.00018 0.00020 0.00019 0.00022 0.00020 0.00014 0.00013 -0.00008 -0.00008 -0.00009 -0.00002 0.00004 -0.00003 0.00003 0.00001 -0.00007 0.00001 -0.00007 0.00001 -0.00004 0.00004 -0.00002 0.00000 0.00011 0.00002 0.00013 0.00003 -0.00004 -0.00002 -0.00009 2.29875 2.82767 2.83113 3.03525 3.03311 3.19165 3.02180 2.65977 2.64124 2.66163 2.63969 2.55780 2.55647 2.62418 2.06429 2.63438 2.06186 2.51608 2.07107 2.63705 2.51353 2.07119 2.62273 2.06187 2.06429 2.08345 2.08591 2.78633 2.07726 2.57631 2.63923 2.09212 2.07525 2.08762 2.52607 2.52626 2.57608 2.05060 2.60161 2.05069 2.60148 1.94898 1.94519 2.10615 2.10393 2.07162 1.94492 1.89786 1.94043 1.85853 1.94066 1.87782 2.12607 2.06682 2.09011 2.12840 2.06350 2.09093 2.09734 2.08680 2.09688 2.10161 2.07824 2.10004 2.07694 2.07380 2.13241 2.05697 2.12342 2.10266 2.15793 2.09459 2.03066 2.08561 2.15848 2.09352 2.03119 2.05756 2.10210 2.12347 2.07580 2.07464 2.13273 2.08376 1.87953 1.87920 2.00097 1.87479 1.91716 1.90784 2.10755 2.00513 2.01475 2.02114 1.94378 1.88167 1.94890 1.89887 1.88908 1.90065 2.21015 2.21535 1.85582 2.28041 1.85680 2.14597 2.27967 1.85669 2.14679 1.92776 2.04319 2.31220 1.92759 2.04863 2.30510 3.03264 -0.13010 -0.16729 2.95315 -3.03421 0.13612 0.16565 -2.94721 -0.41981 2.79239 1.62349 -1.44749 -2.59541 0.61679 0.41915 -2.80931 -1.64790 1.40683 2.59462 -0.63385 -0.94208 -2.95886 1.19724 1.15562 -0.86117 -2.98825 -3.04547 1.22092 -0.90616 -0.47190 2.74446 -2.64989 0.56647 1.60443 -1.46239 -0.14554 3.08401 3.01748 -0.03616 -3.10083 0.03475 0.02006 -3.12754 0.14836 -3.06426 -3.02241 0.04816 3.09159 -0.04178 -0.02191 3.12791 3.03671 -0.03429 -3.03354 0.02127 -0.01605 -3.14028 3.11702 -0.00721 0.03127 -3.10771 -3.12747 0.01674 -0.00568 3.13338 -0.02517 3.12723 3.11660 -0.01418 0.00972 -3.13205 0.00918 -3.12620 3.13982 0.00445 -1.21278 1.33173 0.90605 -2.83262 2.95899 -0.77968 -2.91912 -0.34208 1.08072 -3.12055 -1.03342 -3.06431 0.08528 0.01502 -3.11858 3.06639 -0.13285 -0.01269 3.07125 0.00153 -3.13263 3.13773 0.00357 0.00564 -3.06698 -3.14084 0.06973 -0.01168 3.12026 3.13664 -0.01461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000467 0.000095 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.929482e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 22 25 25 27 28 28 28 32 32 33 33 33 34 34 37 39 2 4 5 6 7 22 32 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 37 39 34 35 39 36 37 38 40 1.2164 1.4963 1.4982 1.6062 1.6051 1.689 1.5991 1.4075 1.3977 1.4085 1.3969 1.3535 1.3528 1.3887 1.0924 1.3941 1.0911 1.3315 1.096 1.3955 1.3301 1.096 1.3879 1.0911 1.0924 1.1025 1.1038 1.4745 1.0992 1.3633 1.3966 1.1071 1.0982 1.1047 1.3367 1.3368 1.3632 1.0851 1.3767 1.0852 1.3766 1.0314 1.0293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 3 23 23 24 22 22 26 25 27 27 27 29 29 30 3 3 37 34 34 35 33 33 36 32 32 34 32 32 33 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 22 22 22 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 37 37 37 39 39 39 4 5 5 7 22 32 22 32 32 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 23 24 25 24 25 25 26 27 27 28 29 30 31 30 31 31 37 39 39 35 39 39 36 37 37 34 38 38 33 40 40 120.6734 120.5461 118.6952 111.4362 108.7382 111.1791 106.4843 111.1929 107.5914 121.8153 118.4195 119.7541 121.9483 118.2295 119.8018 120.1682 119.5651 120.1423 120.4125 119.0744 120.324 118.9998 118.8204 122.178 117.8556 121.6631 120.4738 123.6405 120.0115 116.3478 119.4969 123.672 119.9491 116.3789 117.8895 120.4418 121.6657 118.9344 118.8659 122.1987 119.39 107.6902 107.6715 114.6457 107.4171 109.8442 109.3123 120.7536 114.8861 115.4371 115.8024 111.37 107.812 111.6637 108.7971 108.2357 108.8998 126.6303 126.9325 106.3301 130.658 106.3869 122.9544 130.6153 106.3804 123.0028 110.4528 117.0657 132.4795 110.443 117.3801 132.0704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2 2 5 5 2 2 4 4 7 7 22 22 32 32 6 6 22 22 32 32 6 6 6 7 7 7 32 32 32 6 6 7 7 22 22 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 23 23 24 24 22 26 25 25 25 3 3 39 39 3 3 37 37 35 35 39 39 34 34 35 35 33 33 36 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 32 32 32 32 32 32 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 25 25 25 25 25 25 27 27 28 28 28 37 37 37 37 39 39 39 39 34 34 34 34 39 39 39 39 37 37 37 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 23 24 25 23 24 25 23 24 25 37 39 37 39 37 39 3 18 3 18 16 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-179.4839 179.7764 0.2054 0.3229 -175.7311 -179.958 3.9881 -0.6709 178.78 179.7174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 440 A 416 A 416 712 440 84 83 2024.3358784012 40 40 40 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 -0.0343936694 0.000000 1.216447 0.000000 3.017132 4.222357 0.000000 1.496337 2.361336 2.616186 0.000000 1.498176 2.361510 2.614836 2.576107 0.000000 2.541946 3.633854 1.606184 2.971497 1.408470 0.000000 2.537838 3.631289 1.605054 1.407488 2.967447 2.653370 0.000000 2.485057 2.787445 3.899678 3.832324 1.396862 2.427067 4.358212 0.000000 3.760480 4.174661 4.371971 4.966373 2.400085 2.770243 5.208983 1.388656 0.000000 4.214184 4.942539 3.789991 5.104078 2.717319 2.319377 4.959595 2.383439 1.394052 0.000000 3.775299 4.754019 2.560712 4.315951 2.393833 1.353531 3.886751 2.783290 2.402636 1.331456 0.000000 2.657419 2.451338 4.759801 4.135296 2.148411 3.410510 4.947220 1.092374 2.176542 3.395004 3.875222 0.000000 4.652474 4.866411 5.461134 5.948434 3.403891 3.860360 6.277013 2.170143 1.091091 2.162551 3.377387 2.543153 0.000000 5.309019 6.023364 4.625177 6.159749 3.812642 3.292139 5.910883 3.383875 2.161683 1.095962 2.066197 4.317961 2.495628 0.000000 4.212448 4.944512 3.781889 2.716895 5.102374 4.958554 2.316340 6.442524 7.423550 7.243658 6.163742 6.831627 8.462824 8.184868 0.000000 3.759943 4.178170 4.367865 2.399328 4.966861 5.210856 2.767783 6.183473 7.340056 7.424227 6.518165 6.352302 8.307994 8.446552 1.395463 0.000000 2.486616 2.791998 3.900143 1.397687 3.835533 4.363673 2.426343 4.948027 6.185207 6.445419 5.702387 5.020370 7.102249 7.510790 2.384417 1.387887 0.000000 3.773024 4.754150 2.552771 2.394546 4.313156 3.885186 1.352822 5.698762 6.517480 6.164650 5.001112 6.266811 7.590949 7.049760 1.330108 2.403062 2.784864 0.000000 2.661843 2.459651 4.762014 2.149645 4.141672 4.955138 3.410132 5.023395 6.356308 6.836270 6.272276 4.855678 7.166653 7.923504 3.396220 2.176062 1.092377 3.876833 0.000000 5.307628 6.025665 4.616307 3.812396 6.158630 5.909949 3.289896 7.508964 8.447134 8.185917 7.049364 7.920037 9.496789 9.083737 1.096028 2.162338 3.384297 2.065408 4.318513 0.000000 4.653275 4.872042 5.456868 3.403490 5.950338 6.279579 3.857872 7.102142 8.309158 8.464022 7.591925 7.164592 9.242702 9.496452 2.163488 1.091097 2.169481 3.377247 2.542761 2.495504 0.000000 3.840112 4.893797 1.688952 3.495841 3.522200 2.678676 2.639543 4.671451 5.086727 4.502664 3.378498 5.474816 6.114752 5.243281 4.422972 5.022309 4.629398 3.303427 5.441737 5.153875 6.046945 0.000000 3.404229 4.285127 2.280299 3.298748 3.247127 2.826482 2.883643 4.298846 4.875438 4.568670 3.664160 4.954229 5.849191 5.401063 4.649723 4.960574 4.369637 3.731434 5.017039 5.482858 5.938571 1.102513 0.000000 4.433638 5.459205 2.280968 3.740823 4.395484 3.607984 2.741051 5.635661 6.141416 5.558797 4.377139 6.379786 7.184058 6.289390 3.963324 4.732794 4.635441 2.942691 5.535665 4.523524 5.684693 1.103817 1.778339 0.000000 4.990083 6.024879 2.665250 4.868514 4.307749 3.251607 3.981842 5.198972 5.239413 4.397465 3.365621 6.110316 6.172457 4.868793 5.793601 6.477135 6.071475 4.597796 6.856408 6.442025 7.506709 1.474468 2.119733 2.113996 0.000000 5.079859 6.040938 3.121775 5.270481 4.143815 3.149602 4.563590 4.766043 4.582886 3.714534 2.926931 5.699977 5.416244 4.068824 6.586881 7.146313 6.560494 5.383640 7.242906 7.322099 8.196846 2.244986 2.563393 3.111363 1.099240 0.000000 6.007213 7.121533 3.249979 5.676305 5.322823 4.085601 4.547795 6.261136 6.190452 5.150378 4.027094 7.234878 7.122936 5.453889 6.099760 7.016080 6.827361 4.856719 7.722696 6.564671 8.028152 2.392600 3.304083 2.570284 1.363324 2.086710 0.000000 7.081461 8.176694 4.390952 6.911080 6.191275 4.913288 5.817291 6.926380 6.585841 5.408461 4.480027 7.945150 7.396007 5.434808 7.449042 8.369430 8.125455 6.179214 8.992301 7.898751 9.395214 3.656207 4.452995 3.950005 2.338107 2.486944 1.396620 0.000000 6.934215 8.017679 4.372826 6.938510 5.861348 4.566860 5.919980 6.435922 5.912056 4.649066 3.860139 7.488929 6.651444 4.521830 7.755451 8.606325 8.237006 6.442573 9.057623 8.290552 9.668523 3.955509 4.705429 4.483234 2.665891 2.428613 2.074384 1.107103 0.000000 7.877023 9.014579 5.021674 7.562701 7.038407 5.703784 6.356683 7.835686 7.493699 6.258684 5.279254 8.872777 8.315053 6.232810 7.772224 8.818124 8.719544 6.521955 9.649336 8.089127 9.814293 4.409209 5.308588 4.503658 3.252036 3.552554 2.023575 1.098173 1.793088 0.000000 7.570054 8.590635 5.095536 7.488404 6.690721 5.525516 6.493295 7.337417 6.977929 5.887676 5.098147 8.306778 7.717839 5.882352 8.131501 8.982286 8.687985 6.906406 9.501045 8.601205 9.991343 4.077909 4.678649 4.370369 2.649525 2.632848 2.076075 1.104722 1.792076 1.792296 0.000000 4.439246 5.654961 1.599063 3.895170 3.895017 2.644366 2.643651 5.035687 5.206511 4.292099 2.979565 5.989076 6.253541 4.858391 4.284965 5.201598 5.034851 2.974663 5.989681 4.851323 6.247838 2.653682 3.591716 2.935493 3.060645 3.584509 2.950702 3.905289 3.848000 4.238585 4.854105 0.000000 6.529568 7.730735 3.782404 5.768414 6.060506 4.816005 4.431420 7.145457 7.175626 6.109273 4.881590 8.107109 8.159589 6.422102 5.249331 6.448717 6.663852 4.136833 7.694934 5.386769 7.354818 4.517651 5.572849 4.415385 4.615349 5.230072 3.838812 4.434245 4.493419 4.190491 5.507987 2.228928 0.000000 6.512243 7.711527 3.780775 6.049164 5.747280 4.413293 4.811198 6.638719 6.424308 5.226692 4.115485 7.668277 7.329950 5.362362 6.105995 7.166726 7.134380 4.883093 8.094133 6.424559 8.149811 4.549111 5.573138 4.748716 4.344946 4.693247 3.610004 3.886240 3.638834 3.738765 4.989431 2.228920 1.363205 0.000000 7.436786 8.622089 4.751490 6.551571 7.070884 5.864426 5.206741 8.185182 8.244304 7.183940 5.964455 9.124444 9.225530 7.473063 5.627449 6.910160 7.307078 4.673329 8.361701 5.555963 7.722274 5.405159 6.466277 5.141872 5.516733 6.198918 4.620265 5.155009 5.315383 4.720868 6.201363 3.256275 1.085133 2.227878 0.000000 7.406451 8.587699 4.749192 7.049087 6.517096 5.179429 5.853676 7.264979 6.867681 5.588952 4.641079 8.316683 7.677590 5.514923 7.175562 8.226308 8.162607 5.962824 9.097755 7.472719 9.206020 5.458605 6.466838 5.714826 5.049356 5.251029 4.227277 4.156807 3.753894 3.870600 5.230652 3.256524 2.227543 1.085178 2.776643 0.000000 5.294379 6.485349 2.625755 5.012666 4.427402 3.064930 3.883607 5.305260 5.123874 3.964412 2.778154 6.346533 6.070543 4.243433 5.585361 6.476325 6.224693 4.292347 7.120122 6.118286 7.523117 3.508561 4.438890 3.955745 3.387251 3.618956 3.047582 3.528712 3.167903 3.781892 4.562088 1.336739 2.193616 1.376642 3.261969 2.167984 0.000000 5.130810 6.265697 2.785645 5.146711 4.026551 2.676525 4.212368 4.687807 4.303844 3.049819 1.985871 5.765170 5.190535 3.231957 6.175752 6.910192 6.457772 4.885705 7.253350 6.828051 7.983592 3.614266 4.390258 4.304814 3.319066 3.228788 3.242682 3.523223 2.897391 3.982570 4.449663 2.026122 3.212170 2.208280 4.266468 2.668433 1.031354 0.000000 5.329017 6.522472 2.629280 4.464361 5.041628 3.902923 3.094901 6.254947 6.504264 5.606094 4.305920 7.152882 7.552373 6.133149 3.992027 5.158728 5.345255 2.804167 6.389275 4.266304 6.104718 3.441793 4.436390 3.291414 3.905410 4.629785 3.454853 4.424549 4.573672 4.459922 5.414403 1.336840 1.376711 2.193764 2.167519 3.262050 2.139842 3.099330 0.000000 5.191914 6.331107 2.798565 4.092106 5.198204 4.248540 2.731683 6.510618 6.957464 6.211505 4.912358 7.310912 8.032432 6.855725 3.102338 4.367034 4.758046 2.038017 5.838158 3.270616 5.250926 3.518769 4.409026 3.124309 4.279580 5.121176 3.963699 5.098937 5.378844 5.155846 6.003771 2.027894 2.203158 3.208543 2.661359 4.262213 3.098264 3.991623 1.029337 0.000000 C17H16BN4O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.0185 AuxInfo=1/0/N:28,9,16,8,17,22,10,15,33,34,25,5,4,1,6,7,32,3,11,18,39,37,2,27/E:(2,3)(4,5)(7,8)(9,10)(12,13)(15,16)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2,20.2,23.1/rA:40nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHCHHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:-2.7223,.8316,-.1606;-3.8413,1.2698,-.3494;.1078,-.2141,-.1726;-2.4728,-.6437,-.1452;-1.5822,1.7572,.1362;-.2546,1.297,.2338;-1.1725,-1.1754,-.0583;-1.8666,3.1075,.3532;-.8299,3.9684,.6886;.4501,3.4299,.8113;.7352,2.1481,.5914;-2.8999,3.4494,.2607;-1.0031,5.0305,.8688;1.2886,4.0712,1.1058;-2.0403,-3.3225,-.0097;-3.3563,-2.8744,-.1307;-3.5725,-1.5049,-.1939;-.9853,-2.5129,.0204;-4.5743,-1.0769,-.2746;-1.8326,-4.396,.0667;-4.1821,-3.5867,-.1634;.5841,-.2409,-1.7928;-.2155,.234,-2.3849;.6447,-1.2974,-2.1068;1.8715,.4238,-2.0663;1.9683,1.5158,-1.9868;2.9744,-.29,-1.702;4.1793,.4162,-1.6911;4.1531,1.2476,-.9605;4.9758,-.2828,-1.4033;4.4144,.8369,-2.6852;1.3277,-.77,.699;2.798,-2.147,1.6532;3.2328,-.8704,1.8517;3.2262,-3.0956,1.9603;4.113,-.4955,2.3639;2.3016,-.0467,1.2604;2.2263,.9793,1.1867;1.6215,-2.0508,.9447;.941,-2.7598,.6382; 0.3224086 0.2399001 0.1696065 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= 439 439 439 439 439 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1050.64765368767 -1050.64765369 1 0.7548 1.039953272134e+03 -6.491249042161e+03 2.376346631608e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572465946 LenY= 1572271905 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. 0.7548 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12068 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.55D-14 1.00D-09 XBig12= 2.80D+02 3.35D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.55D-14 1.00D-09 XBig12= 4.60D+01 9.71D-01. 120 vectors produced by pass 2 Test12= 5.55D-14 1.00D-09 XBig12= 1.00D+00 1.71D-01. 120 vectors produced by pass 3 Test12= 5.55D-14 1.00D-09 XBig12= 1.63D-02 1.49D-02. 120 vectors produced by pass 4 Test12= 5.55D-14 1.00D-09 XBig12= 2.42D-04 2.01D-03. 120 vectors produced by pass 5 Test12= 5.55D-14 1.00D-09 XBig12= 3.16D-06 2.34D-04. 120 vectors produced by pass 6 Test12= 5.55D-14 1.00D-09 XBig12= 3.54D-08 1.81D-05. 77 vectors produced by pass 7 Test12= 5.55D-14 1.00D-09 XBig12= 3.04D-10 1.08D-06. 19 vectors produced by pass 8 Test12= 5.55D-14 1.00D-09 XBig12= 2.60D-12 8.29D-08. 3 vectors produced by pass 9 Test12= 5.55D-14 1.00D-09 XBig12= 3.14D-14 9.34D-09. 1 vectors produced by pass 10 Test12= 5.55D-14 1.00D-09 XBig12= 4.91D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 940 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.00 Bohr**3. 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9483 46.7557 56.9289 75.1150 83.9931 95.3759 103.2995 128.7911 143.1317 151.7793 156.8830 208.7924 229.1264 243.1718 255.0969 277.2038 290.3491 293.4067 319.3813 348.8466 361.4189 400.0395 422.8400 424.9395 474.2619 510.3766 542.9741 548.5071 583.0672 637.8972 640.9331 649.7716 662.7194 701.0034 734.2167 744.1309 757.1793 759.7801 779.9543 799.3559 819.3300 840.4075 858.3084 864.7957 891.4109 901.9335 906.9592 928.3772 933.0503 947.6336 970.3035 994.4021 1003.0738 1005.1320 1033.8841 1038.8427 1042.3500 1076.0390 1091.2754 1097.1550 1118.1243 1120.2225 1126.5970 1130.5667 1169.5329 1174.2409 1183.0242 1185.8363 1194.2222 1201.8485 1230.1068 1236.9357 1281.5733 1286.8101 1305.7404 1307.7103 1316.6365 1317.4563 1323.1282 1343.7409 1408.8512 1446.1131 1455.0900 1469.4075 1469.6526 1481.4043 1488.5655 1495.2204 1498.1193 1505.1247 1530.0383 1577.7644 1645.1452 1649.0955 1655.9806 1677.4221 1678.6510 1813.8841 2997.4969 3043.9074 3076.6488 3111.4908 3133.8974 3160.4588 3173.9990 3174.9447 3218.6356 3220.3709 3233.2842 3234.0711 3304.3558 3324.1803 3390.1540 3429.8354 4.2249 6.8968 4.0998 4.9041 4.0974 2.7197 3.3526 4.1667 3.2812 5.0259 3.8504 2.0838 4.1925 3.7005 4.3769 4.6544 6.3875 4.3509 2.2939 7.0428 6.1531 3.8229 7.5504 5.4180 4.3399 2.7166 2.9791 3.3470 6.7928 3.4926 3.7449 2.8308 6.8849 6.5716 1.5451 3.9707 3.1877 4.3161 1.8996 2.0922 3.4558 2.0146 2.1239 1.5167 2.0154 2.8470 1.4555 3.3399 1.9690 5.5542 7.7342 2.1807 1.4145 1.4478 2.1675 1.4119 1.4302 1.3475 2.2649 1.8417 1.7410 1.7490 2.7874 1.6104 1.3817 1.8093 1.2986 1.6862 1.8757 1.6826 2.4113 2.0089 1.7902 2.2152 2.5020 2.9349 3.1692 2.4558 7.4090 2.4050 1.2770 1.3035 3.1495 1.2013 2.2737 3.2916 1.0770 2.5068 1.4069 3.1192 5.4658 5.9567 6.7924 3.7725 7.1626 6.9929 6.9388 12.7393 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-0.0161303 0.0661966 0.0666232 0.1360161 -0.0849283 -0.0117507 -0.1777169 0.0231408 0.1130518 -0.0243836 -0.0265143 -0.0128734 0.080281 0.0567309 -0.0292999 0.0461274 0.1073829 0.0786388 -0.0148874 -0.0635715 -0.0298196 0.1059962 0.0243853 -0.0460219 0.0249902 0.1136724 -0.3270835 -0.0354034 -0.1335131 -0.0930257 -0.5854188 0.0854964 -0.0460426 0.252722 -0.371397 0.2467826 -0.0217275 0.0025131 -0.0952102 0.6259811 -0.2261552 0.0635667 -0.2221692 0.3690287 -0.5549137 -0.1179478 -0.0843939 -0.0675672 -0.3518698 0.1592778 -0.2202453 0.0303087 -0.3477075 0.622934 -0.065754 0.2064731 0.0146909 0.2768936 -0.0081386 0.1981303 -0.0418193 0.3224087 266.4078397|12.0304727|243.0605678|27.5840905|-35.8388016|156.5246215 0.000005186 -0.000001213 -0.000002848 -0.000000123 0.000001818 0.000000532 -0.000003699 -0.000002749 -0.000001920 -0.000004798 -0.000000274 0.000003011 -0.000005809 -0.000000188 0.000000868 0.000002878 0.000000504 -0.000001991 0.000004498 0.000004669 -0.000004302 0.000003751 0.000001993 0.000000934 0.000000773 0.000000628 -0.000000808 0.000000578 -0.000003888 0.000002778 0.000000099 0.000001186 0.000000088 0.000000613 -0.000000176 -0.000000011 0.000001301 -0.000000411 -0.000000025 0.000001045 0.000000218 -0.000000297 0.000001300 -0.000000676 0.000001970 -0.000001550 0.000002948 -0.000001730 0.000005049 0.000004962 -0.000000795 -0.000003039 -0.000002511 0.000000896 -0.000001983 -0.000002068 0.000000274 -0.000000314 0.000000868 -0.000000697 -0.000000213 0.000001176 -0.000000682 0.000006465 0.000000580 0.000000362 -0.000000471 0.000000732 0.000000997 -0.000000359 -0.000000685 0.000002036 -0.000003178 0.000000556 -0.000002109 0.000000094 -0.000002239 0.000001469 0.000001112 -0.000002648 -0.000004733 -0.000000187 0.000000670 0.000001919 -0.000000239 -0.000001075 0.000000259 -0.000000480 -0.000001403 0.000000169 -0.000000775 -0.000001924 0.000000927 0.000003254 0.000005005 0.000002583 0.000000855 -0.000001149 0.000000680 -0.000006301 -0.000000902 0.000001660 -0.000000218 -0.000000806 -0.000000398 0.000000090 -0.000000473 -0.000000406 -0.000001002 -0.000002983 0.000000937 -0.000000317 0.000001425 0.000000403 0.000001129 -0.000001286 -0.000001409 -0.000005015 0.000001785 -0.000000592 303.0185 AuxInfo=1/0/N:28,9,16,8,17,22,10,15,33,34,25,5,4,1,6,7,32,3,11,18,39,37,2,27/E:(2,3)(4,5)(7,8)(9,10)(12,13)(15,16)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2,20.2,23.1/rA:40nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHCHHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:-2.0579,1.7645,-1.056;-2.8379,2.5079,-1.6205;.0068,-.2181,-.1023;-2.4812,.3936,-.6313;-.6784,2.2322,-.7056;.2898,1.3616,-.1685;-1.5671,-.5322,-.0943;-.3712,3.5821,-.8918;.8829,4.0452,-.5161;1.7713,3.1326,.0508;1.495,1.841,.2183;-1.1297,4.2404,-1.3215;1.1683,5.0909,-.6408;2.7587,3.4668,.3893;-3.2825,-2.0534,.2356;-4.2426,-1.2052,-.3177;-3.8294,.0459,-.7538;-1.9943,-1.7396,.3415;-4.5239,.7707,-1.1848;-3.576,-3.0399,.6125;-5.2841,-1.5221,-.3905;.6326,-.9402,-1.495;.206,-.4148,-2.3654;.2671,-1.9813,-1.5258;2.1046,-.9373,-1.5808;2.6566,.0001,-1.7384;2.727,-1.8578,-.7909;4.1062,-1.6966,-.6407;4.3492,-.7307,-.1574;4.4724,-2.5129,-.0039;4.6299,-1.7384,-1.6125;.7355,-.8833,1.156;1.3179,-2.33,2.7485;2.2357,-1.322,2.7451;1.2449,-3.2175,3.3685;3.1152,-1.1653,3.3611;1.8439,-.4436,1.7601;2.2341,.4524,1.4305;.4059,-2.0282,1.7624;-.4686,-2.4848,1.4686; Gaussian 16 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C17H16BN4O2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.0185 AuxInfo=1/0/N:28,9,16,8,17,22,10,15,33,34,25,5,4,1,6,7,32,3,11,18,39,37,2,27/E:(2,3)(4,5)(7,8)(9,10)(12,13)(15,16)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2,20.2,23.1/rA:40nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHCHHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:-2.0579,1.7645,-1.056;-2.8379,2.5079,-1.6205;.0068,-.2181,-.1023;-2.4812,.3936,-.6313;-.6784,2.2322,-.7056;.2898,1.3616,-.1685;-1.5671,-.5322,-.0943;-.3712,3.5821,-.8918;.8829,4.0452,-.5161;1.7713,3.1326,.0508;1.495,1.841,.2183;-1.1297,4.2404,-1.3215;1.1683,5.0909,-.6408;2.7587,3.4668,.3893;-3.2825,-2.0534,.2356;-4.2426,-1.2052,-.3177;-3.8294,.0459,-.7538;-1.9943,-1.7396,.3415;-4.5239,.7707,-1.1848;-3.576,-3.0399,.6125;-5.2841,-1.5221,-.3905;.6326,-.9402,-1.495;.206,-.4148,-2.3654;.2671,-1.9813,-1.5258;2.1046,-.9373,-1.5808;2.6566,.0001,-1.7384;2.727,-1.8578,-.7909;4.1062,-1.6966,-.6407;4.3492,-.7307,-.1574;4.4724,-2.5129,-.0039;4.6299,-1.7384,-1.6125;.7355,-.8833,1.156;1.3179,-2.33,2.7485;2.2357,-1.322,2.7451;1.2449,-3.2175,3.3685;3.1152,-1.1653,3.3611;1.8439,-.4436,1.7601;2.2341,.4524,1.4305;.4059,-2.0282,1.7624;-.4686,-2.4848,1.4686; chk=18_p_OMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 1 1 1 0 0 0 1 1 2 1 2 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "18_p_OMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1104 A 968 A 968 1496 1104 84 83 2024.3358784012 40 40 40 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 -0.0343936694 0.000000 1.216447 0.000000 3.017132 4.222357 0.000000 1.496337 2.361336 2.616186 0.000000 1.498176 2.361510 2.614836 2.576107 0.000000 2.541946 3.633854 1.606184 2.971497 1.408470 0.000000 2.537838 3.631289 1.605054 1.407488 2.967447 2.653370 0.000000 2.485057 2.787445 3.899678 3.832324 1.396862 2.427067 4.358212 0.000000 3.760480 4.174661 4.371971 4.966373 2.400085 2.770243 5.208983 1.388656 0.000000 4.214184 4.942539 3.789991 5.104078 2.717319 2.319377 4.959595 2.383439 1.394052 0.000000 3.775299 4.754019 2.560712 4.315951 2.393833 1.353531 3.886751 2.783290 2.402636 1.331456 0.000000 2.657419 2.451338 4.759801 4.135296 2.148411 3.410510 4.947220 1.092374 2.176542 3.395004 3.875222 0.000000 4.652474 4.866411 5.461134 5.948434 3.403891 3.860360 6.277013 2.170143 1.091091 2.162551 3.377387 2.543153 0.000000 5.309019 6.023364 4.625177 6.159749 3.812642 3.292139 5.910883 3.383875 2.161683 1.095962 2.066197 4.317961 2.495628 0.000000 4.212448 4.944512 3.781889 2.716895 5.102374 4.958554 2.316340 6.442524 7.423550 7.243658 6.163742 6.831627 8.462824 8.184868 0.000000 3.759943 4.178170 4.367865 2.399328 4.966861 5.210856 2.767783 6.183473 7.340056 7.424227 6.518165 6.352302 8.307994 8.446552 1.395463 0.000000 2.486616 2.791998 3.900143 1.397687 3.835533 4.363673 2.426343 4.948027 6.185207 6.445419 5.702387 5.020370 7.102249 7.510790 2.384417 1.387887 0.000000 3.773024 4.754150 2.552771 2.394546 4.313156 3.885186 1.352822 5.698762 6.517480 6.164650 5.001112 6.266811 7.590949 7.049760 1.330108 2.403062 2.784864 0.000000 2.661843 2.459651 4.762014 2.149645 4.141672 4.955138 3.410132 5.023395 6.356308 6.836270 6.272276 4.855678 7.166653 7.923504 3.396220 2.176062 1.092377 3.876833 0.000000 5.307628 6.025665 4.616307 3.812396 6.158630 5.909949 3.289896 7.508964 8.447134 8.185917 7.049364 7.920037 9.496789 9.083737 1.096028 2.162338 3.384297 2.065408 4.318513 0.000000 4.653275 4.872042 5.456868 3.403490 5.950338 6.279579 3.857872 7.102142 8.309158 8.464022 7.591925 7.164592 9.242702 9.496452 2.163488 1.091097 2.169481 3.377247 2.542761 2.495504 0.000000 3.840112 4.893797 1.688952 3.495841 3.522200 2.678676 2.639543 4.671451 5.086727 4.502664 3.378498 5.474816 6.114752 5.243281 4.422972 5.022309 4.629398 3.303427 5.441737 5.153875 6.046945 0.000000 3.404229 4.285127 2.280299 3.298748 3.247127 2.826482 2.883643 4.298846 4.875438 4.568670 3.664160 4.954229 5.849191 5.401063 4.649723 4.960574 4.369637 3.731434 5.017039 5.482858 5.938571 1.102513 0.000000 4.433638 5.459205 2.280968 3.740823 4.395484 3.607984 2.741051 5.635661 6.141416 5.558797 4.377139 6.379786 7.184058 6.289390 3.963324 4.732794 4.635441 2.942691 5.535665 4.523524 5.684693 1.103817 1.778339 0.000000 4.990083 6.024879 2.665250 4.868514 4.307749 3.251607 3.981842 5.198972 5.239413 4.397465 3.365621 6.110316 6.172457 4.868793 5.793601 6.477135 6.071475 4.597796 6.856408 6.442025 7.506709 1.474468 2.119733 2.113996 0.000000 5.079859 6.040938 3.121775 5.270481 4.143815 3.149602 4.563590 4.766043 4.582886 3.714534 2.926931 5.699977 5.416244 4.068824 6.586881 7.146313 6.560494 5.383640 7.242906 7.322099 8.196846 2.244986 2.563393 3.111363 1.099240 0.000000 6.007213 7.121533 3.249979 5.676305 5.322823 4.085601 4.547795 6.261136 6.190452 5.150378 4.027094 7.234878 7.122936 5.453889 6.099760 7.016080 6.827361 4.856719 7.722696 6.564671 8.028152 2.392600 3.304083 2.570284 1.363324 2.086710 0.000000 7.081461 8.176694 4.390952 6.911080 6.191275 4.913288 5.817291 6.926380 6.585841 5.408461 4.480027 7.945150 7.396007 5.434808 7.449042 8.369430 8.125455 6.179214 8.992301 7.898751 9.395214 3.656207 4.452995 3.950005 2.338107 2.486944 1.396620 0.000000 6.934215 8.017679 4.372826 6.938510 5.861348 4.566860 5.919980 6.435922 5.912056 4.649066 3.860139 7.488929 6.651444 4.521830 7.755451 8.606325 8.237006 6.442573 9.057623 8.290552 9.668523 3.955509 4.705429 4.483234 2.665891 2.428613 2.074384 1.107103 0.000000 7.877023 9.014579 5.021674 7.562701 7.038407 5.703784 6.356683 7.835686 7.493699 6.258684 5.279254 8.872777 8.315053 6.232810 7.772224 8.818124 8.719544 6.521955 9.649336 8.089127 9.814293 4.409209 5.308588 4.503658 3.252036 3.552554 2.023575 1.098173 1.793088 0.000000 7.570054 8.590635 5.095536 7.488404 6.690721 5.525516 6.493295 7.337417 6.977929 5.887676 5.098147 8.306778 7.717839 5.882352 8.131501 8.982286 8.687985 6.906406 9.501045 8.601205 9.991343 4.077909 4.678649 4.370369 2.649525 2.632848 2.076075 1.104722 1.792076 1.792296 0.000000 4.439246 5.654961 1.599063 3.895170 3.895017 2.644366 2.643651 5.035687 5.206511 4.292099 2.979565 5.989076 6.253541 4.858391 4.284965 5.201598 5.034851 2.974663 5.989681 4.851323 6.247838 2.653682 3.591716 2.935493 3.060645 3.584509 2.950702 3.905289 3.848000 4.238585 4.854105 0.000000 6.529568 7.730735 3.782404 5.768414 6.060506 4.816005 4.431420 7.145457 7.175626 6.109273 4.881590 8.107109 8.159589 6.422102 5.249331 6.448717 6.663852 4.136833 7.694934 5.386769 7.354818 4.517651 5.572849 4.415385 4.615349 5.230072 3.838812 4.434245 4.493419 4.190491 5.507987 2.228928 0.000000 6.512243 7.711527 3.780775 6.049164 5.747280 4.413293 4.811198 6.638719 6.424308 5.226692 4.115485 7.668277 7.329950 5.362362 6.105995 7.166726 7.134380 4.883093 8.094133 6.424559 8.149811 4.549111 5.573138 4.748716 4.344946 4.693247 3.610004 3.886240 3.638834 3.738765 4.989431 2.228920 1.363205 0.000000 7.436786 8.622089 4.751490 6.551571 7.070884 5.864426 5.206741 8.185182 8.244304 7.183940 5.964455 9.124444 9.225530 7.473063 5.627449 6.910160 7.307078 4.673329 8.361701 5.555963 7.722274 5.405159 6.466277 5.141872 5.516733 6.198918 4.620265 5.155009 5.315383 4.720868 6.201363 3.256275 1.085133 2.227878 0.000000 7.406451 8.587699 4.749192 7.049087 6.517096 5.179429 5.853676 7.264979 6.867681 5.588952 4.641079 8.316683 7.677590 5.514923 7.175562 8.226308 8.162607 5.962824 9.097755 7.472719 9.206020 5.458605 6.466838 5.714826 5.049356 5.251029 4.227277 4.156807 3.753894 3.870600 5.230652 3.256524 2.227543 1.085178 2.776643 0.000000 5.294379 6.485349 2.625755 5.012666 4.427402 3.064930 3.883607 5.305260 5.123874 3.964412 2.778154 6.346533 6.070543 4.243433 5.585361 6.476325 6.224693 4.292347 7.120122 6.118286 7.523117 3.508561 4.438890 3.955745 3.387251 3.618956 3.047582 3.528712 3.167903 3.781892 4.562088 1.336739 2.193616 1.376642 3.261969 2.167984 0.000000 5.130810 6.265697 2.785645 5.146711 4.026551 2.676525 4.212368 4.687807 4.303844 3.049819 1.985871 5.765170 5.190535 3.231957 6.175752 6.910192 6.457772 4.885705 7.253350 6.828051 7.983592 3.614266 4.390258 4.304814 3.319066 3.228788 3.242682 3.523223 2.897391 3.982570 4.449663 2.026122 3.212170 2.208280 4.266468 2.668433 1.031354 0.000000 5.329017 6.522472 2.629280 4.464361 5.041628 3.902923 3.094901 6.254947 6.504264 5.606094 4.305920 7.152882 7.552373 6.133149 3.992027 5.158728 5.345255 2.804167 6.389275 4.266304 6.104718 3.441793 4.436390 3.291414 3.905410 4.629785 3.454853 4.424549 4.573672 4.459922 5.414403 1.336840 1.376711 2.193764 2.167519 3.262050 2.139842 3.099330 0.000000 5.191914 6.331107 2.798565 4.092106 5.198204 4.248540 2.731683 6.510618 6.957464 6.211505 4.912358 7.310912 8.032432 6.855725 3.102338 4.367034 4.758046 2.038017 5.838158 3.270616 5.250926 3.518769 4.409026 3.124309 4.279580 5.121176 3.963699 5.098937 5.378844 5.155846 6.003771 2.027894 2.203158 3.208543 2.661359 4.262213 3.098264 3.991623 1.029337 0.000000 C17H16BN4O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.0185 AuxInfo=1/0/N:28,9,16,8,17,22,10,15,33,34,25,5,4,1,6,7,32,3,11,18,39,37,2,27/E:(2,3)(4,5)(7,8)(9,10)(12,13)(15,16)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2,20.2,23.1/rA:40nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHCHHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:-2.7223,.8316,-.1606;-3.8413,1.2698,-.3494;.1078,-.2141,-.1726;-2.4728,-.6437,-.1452;-1.5822,1.7572,.1362;-.2546,1.297,.2338;-1.1725,-1.1754,-.0583;-1.8666,3.1075,.3532;-.8299,3.9684,.6886;.4501,3.4299,.8113;.7352,2.1481,.5914;-2.8999,3.4494,.2607;-1.0031,5.0305,.8688;1.2886,4.0712,1.1058;-2.0403,-3.3225,-.0097;-3.3563,-2.8744,-.1307;-3.5725,-1.5049,-.1939;-.9853,-2.5129,.0204;-4.5743,-1.0769,-.2746;-1.8326,-4.396,.0667;-4.1821,-3.5867,-.1634;.5841,-.2409,-1.7928;-.2155,.234,-2.3849;.6447,-1.2974,-2.1068;1.8715,.4238,-2.0663;1.9683,1.5158,-1.9868;2.9744,-.29,-1.702;4.1793,.4162,-1.6911;4.1531,1.2476,-.9605;4.9758,-.2828,-1.4033;4.4144,.8369,-2.6852;1.3277,-.77,.699;2.798,-2.147,1.6532;3.2328,-.8704,1.8517;3.2262,-3.0956,1.9603;4.113,-.4955,2.3639;2.3016,-.0467,1.2604;2.2263,.9793,1.1867;1.6215,-2.0508,.9447;.941,-2.7598,.6382; 0.3224086 0.2399001 0.1696065 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= 1094 1094 1094 1094 1094 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1051.24239827030 -1051.50531434294 -0.262916072631 -1051.77650874891 -0.271194405971 -1051.77681039901 -0.000301650105 -1051.77686255405 -0.000052155037 -1051.77687881994 -0.000016265892 -1051.77687985893 -0.000001038986 -1051.77688016763 -0.000000308704 -1051.77688021294 -0.000000045309 -1051.77688022313 -0.000000010190 -1051.77688022548 -0.000000002352 -1051.77688022603 -0.000000000545 -1051.77688022631 -0.000000000283 -1051.77688022646 -0.000000000151 -1051.77688022654 -0.000000000085 -1051.77688022658 -0.000000000040 -1051.77688023 16 0.7553 1.046382710422e+03 -6.499737580943e+03 2.377276505563e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570402842 LenY= 1569182922 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. 0.7553 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 C O B C C C C C C C N H H H C C C N H H H C H H C H O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.00068 0.00096 0.03139 0.00081 -0.00023 -0.00361 -0.00088 -0.00021 0.00024 -0.00031 0.00602 -0.00001 -0.00004 0.00001 -0.00082 0.00071 -0.00070 0.00100 0.00009 0.00008 -0.00015 -0.02233 0.00497 0.00632 0.13983 -0.00569 0.03146 -0.00337 0.00165 -0.00040 0.00181 -0.00494 -0.00039 -0.00002 0.00001 -0.00004 0.00039 -0.00012 0.00157 -0.00013 -0.76036 -0.57974 45.01875 0.91085 -0.25780 -4.05370 -0.98898 -0.24076 0.27414 -0.34523 1.94385 -0.05668 -0.16040 0.02510 -0.91666 0.80291 -0.78678 0.32191 0.39602 0.35107 -0.67289 -25.09947 22.20742 28.24332 157.19652 -25.42621 -19.07088 -3.79184 7.37018 -1.77074 8.08689 -5.54908 -0.43845 -0.02686 0.02272 -0.16323 0.12718 -0.54365 0.50809 -0.56762 -0.27132 -0.20686 16.06381 0.32501 -0.09199 -1.44646 -0.35289 -0.08591 0.09782 -0.12319 0.69361 -0.02023 -0.05724 0.00896 -0.32709 0.28650 -0.28074 0.11486 0.14131 0.12527 -0.24010 -8.95611 7.92416 10.07792 56.09163 -9.07270 -6.80496 -1.35302 2.62986 -0.63184 2.88560 -1.98005 -0.15645 -0.00958 0.00811 -0.05825 0.04538 -0.19399 0.18130 -0.20254 -0.25363 -0.19338 15.01664 0.30383 -0.08599 -1.35217 -0.32989 -0.08031 0.09144 -0.11516 0.64840 -0.01891 -0.05350 0.00837 -0.30577 0.26782 -0.26244 0.10738 0.13210 0.11710 -0.22445 -8.37228 7.40760 9.42096 52.43511 -8.48127 -6.36136 -1.26482 2.45843 -0.59065 2.69749 -1.85097 -0.14625 -0.00896 0.00758 -0.05445 0.04242 -0.18134 0.16948 -0.18934 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 0.002359 -0.011996 -0.016013 -0.003567 0.000160 -0.002658 0.003217 0.000373 -0.001284 -0.000880 -0.003675 0.000412 -0.000405 -0.001018 0.003931 -0.004899 0.003568 -0.009237 0.000644 0.000348 0.000399 0.013848 0.017566 0.000799 -0.491032 -0.060557 -0.328182 0.013914 0.006280 0.009216 0.012250 -0.003779 -0.001305 -0.001045 -0.000648 -0.000340 -0.003029 -0.003390 -0.005746 -0.000926 -0.000835 -0.015543 -0.025160 -0.006662 -0.001660 -0.006877 0.001444 -0.000152 -0.001131 0.001694 -0.001528 0.000037 0.000656 0.000915 0.003169 -0.005700 0.002511 -0.008267 -0.000078 0.000195 -0.000162 -0.004163 -0.008559 0.007293 -0.470560 0.060286 -0.330860 -0.006436 -0.002927 -0.005477 -0.005590 -0.002535 0.000297 -0.002356 0.000183 -0.001172 -0.011672 -0.002497 -0.008736 0.001139 -0.001523 0.027539 0.041173 0.010229 0.001500 0.009535 -0.004661 -0.000222 0.002415 -0.000814 0.005203 -0.000449 -0.000251 0.000102 -0.007100 0.010598 -0.006079 0.017504 -0.000566 -0.000542 -0.000237 -0.009685 -0.009008 -0.008092 0.961592 0.000271 0.659042 -0.007477 -0.003352 -0.003739 -0.006660 0.006314 0.001008 0.003402 0.000465 0.001512 0.014701 0.005888 0.014483 -0.000213 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 -0.000646 0.000553 0.000927 0.000642 -0.001595 -0.000525 0.004057 -0.000975 -0.000711 -0.000968 -0.004955 -0.000740 -0.000665 -0.000295 0.001284 0.000800 0.000878 0.002000 0.000548 0.000849 0.001179 0.013955 0.002449 0.012181 -0.008973 0.011256 0.011343 0.004911 0.005685 -0.001441 0.004485 0.001373 -0.000411 -0.000581 -0.000403 -0.000165 -0.001554 -0.000018 -0.000184 0.001253 -0.000748 -0.010512 -0.023157 0.001128 -0.001734 -0.004959 0.010674 -0.000938 -0.002492 -0.000608 0.005210 -0.000447 -0.000437 -0.000278 -0.000213 -0.002196 -0.000402 0.001416 -0.000281 -0.000252 -0.000193 -0.013356 0.000830 -0.000407 -0.127498 -0.006853 -0.056534 0.004139 0.005942 0.002767 -0.002797 -0.002731 0.001487 -0.000106 0.000474 0.001302 -0.011216 0.000502 -0.010713 -0.000627 -0.000877 -0.003519 -0.001970 -0.000900 0.000376 -0.000765 0.006052 0.000642 0.000391 0.001435 -0.001127 0.000347 0.000593 0.001589 -0.001266 0.000859 -0.000744 0.000886 -0.000068 -0.000344 -0.000013 -0.010988 0.001096 -0.002571 0.176733 0.007211 0.131015 0.000201 0.002538 -0.000259 -0.001211 -0.003726 -0.001868 -0.001140 -0.001185 -0.000398 0.000650 0.001517 -0.002631 -0.002100 0.2053 0.5606 0.8022 0.036 0.8148 -0.5786 0.978 -0.1477 -0.1471 -0.0023 -2.0E-4 0.0026 -0.312 -0.032 0.345 -0.111 -0.012 0.123 -0.104 -0.011 0.115 1 C 13 0.2137 0.9682 0.1302 0.9468 -0.2381 0.2166 -0.2407 -0.077 0.9675 -0.0159 -0.0145 0.0304 1.15 1.052 -2.202 0.41 0.375 -0.786 0.384 0.351 -0.735 2 O 17 -0.1992 0.9791 -0.0404 0.9214 0.2012 0.3326 -0.3338 -0.029 0.9422 -0.0253 -0.0242 0.0494 -4.326 -4.138 8.464 -1.544 -1.477 3.02 -1.443 -1.38 2.823 3 B 11 -0.2124 0.975 0.0653 0.974 0.2166 -0.0658 0.0783 -0.0497 0.9957 -0.0069 -0.0035 0.0104 -0.921 -0.47 1.391 -0.329 -0.168 0.496 -0.307 -0.157 0.464 4 C 13 0.5559 0.8162 0.1575 0.5718 -0.513 0.6402 -0.6034 0.2658 0.7519 -0.0027 -4.0E-4 0.003 -0.359 -0.047 0.406 -0.128 -0.017 0.145 -0.12 -0.016 0.135 5 C 13 0.2442 0.9626 0.117 0.9106 -0.2691 0.3136 -0.3333 -0.03 0.9423 -0.0071 -0.0042 0.0113 -0.953 -0.565 1.518 -0.34 -0.202 0.542 -0.318 -0.188 0.506 6 C 13 -0.5069 -0.2125 0.8354 -0.5108 0.8547 -0.0926 0.6944 0.4737 0.5417 -0.0127 -0.0016 0.0143 -1.701 -0.22 1.921 -0.607 -0.078 0.685 -0.567 -0.073 0.641 7 C 13 0.7163 0.4572 0.5271 0.0472 0.722 -0.6903 0.6962 -0.5193 -0.4956 -9.0E-4 -8.0E-4 0.0018 -0.126 -0.111 0.237 -0.045 -0.04 0.085 -0.042 -0.037 0.079 8 C 13 0.8667 0.2965 0.4011 -0.2064 0.9452 -0.2528 -0.4541 0.1363 0.8805 -0.0027 -0.0011 0.0038 -0.36 -0.145 0.505 -0.128 -0.052 0.18 -0.12 -0.048 0.168 9 C 13 0.421 -0.2599 0.869 0.8554 0.4326 -0.2851 -0.3018 0.8633 0.4044 -0.0015 -0.0012 0.0027 -0.206 -0.157 0.363 -0.074 -0.056 0.129 -0.069 -0.052 0.121 10 C 13 0.809 0.5259 -0.2627 -0.3464 0.7875 0.5097 0.4749 -0.3214 0.8192 -0.0086 -1.0E-4 0.0087 -0.331 -0.003 0.334 -0.118 -0.001 0.119 -0.11 -0.001 0.111 11 N 14 0.2639 -0.1942 0.9448 0.6118 0.791 -0.0084 0.7457 -0.5802 -0.3275 -6.0E-4 -5.0E-4 0.0012 -0.344 -0.288 0.632 -0.123 -0.103 0.225 -0.115 -0.096 0.211 12 H 1 0.8608 0.203 0.4667 -0.2897 -0.5585 0.7773 -0.4185 0.8043 0.422 -8.0E-4 -5.0E-4 0.0013 -0.426 -0.275 0.701 -0.152 -0.098 0.25 -0.142 -0.092 0.234 13 H 1 0.4222 -0.5143 0.7465 0.8979 0.3502 -0.2667 -0.1243 0.7829 0.6096 -0.0011 -0.001 0.0022 -0.613 -0.56 1.174 -0.219 -0.2 0.419 -0.205 -0.187 0.391 14 H 1 0.0051 0.12 0.9928 -0.6214 0.7782 -0.0908 0.7835 0.6164 -0.0785 -0.0073 0.0023 0.005 -0.973 0.308 0.666 -0.347 0.11 0.238 -0.325 0.103 0.222 15 C 13 -0.59 0.7989 -0.1165 0.796 0.5998 0.0815 -0.135 0.0446 0.9898 -0.0064 -0.0045 0.0109 -0.861 -0.607 1.468 -0.307 -0.216 0.524 -0.287 -0.202 0.49 16 C 13 0.0338 0.0821 0.9961 -0.5078 0.8598 -0.0536 0.8608 0.504 -0.0707 -0.0062 0.002 0.0041 -0.826 0.274 0.552 -0.295 0.098 0.197 -0.275 0.091 0.184 17 C 13 0.7907 -0.6119 -0.0204 0.6097 0.79 -0.0644 0.0555 0.0385 0.9977 -0.0108 -0.0068 0.0176 -0.417 -0.262 0.679 -0.149 -0.094 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2.31954 2.33079 2.33250 2.34910 2.35368 2.36476 2.37668 2.38686 2.39824 2.40504 2.41545 2.41908 2.42523 2.44401 2.44898 2.46063 2.47552 2.47766 2.49317 2.49471 2.50311 2.50655 2.51559 2.53330 2.53925 2.54249 2.55764 2.56283 2.57229 2.58876 2.59570 2.61729 2.62484 2.63392 2.63839 2.64515 2.65283 2.66594 2.67608 2.68148 2.68998 2.69689 2.70175 2.71594 2.72677 2.73887 2.76116 2.76844 2.77519 2.77880 2.78945 2.79128 2.79458 2.80174 2.80446 2.81237 2.82126 2.82500 2.82933 2.83728 2.84553 2.85031 2.85684 2.86888 2.87622 2.88038 2.89214 2.90240 2.90391 2.92037 2.92743 2.93948 2.94907 2.95262 2.95726 2.96491 2.97516 2.97722 2.98079 2.98796 2.99492 3.00456 3.00904 3.01501 3.01855 3.02580 3.02672 3.03884 3.04397 3.04513 3.05218 3.05526 3.06131 3.06446 3.07043 3.07570 3.07683 3.08001 3.09141 3.09796 3.10355 3.10595 3.10911 3.11569 3.12600 3.13387 3.13755 3.14411 3.14998 3.15551 3.16221 3.16633 3.17232 3.17488 3.18444 3.19118 3.19236 3.19842 3.20243 3.20952 3.21497 3.22004 3.22123 3.23180 3.23350 3.24221 3.24538 3.24862 3.25257 3.26253 3.26369 3.26913 3.27330 3.29018 3.29485 3.29545 3.30052 3.30912 3.31324 3.31735 3.32690 3.32976 3.33421 3.34017 3.34310 3.34621 3.36168 3.36951 3.37166 3.37785 3.38372 3.39023 3.39375 3.40210 3.40580 3.41647 3.42238 3.42334 3.43131 3.43814 3.44231 3.44988 3.45142 3.45685 3.45842 3.46717 3.47009 3.47439 3.48107 3.48820 3.49400 3.50241 3.51110 3.51615 3.51865 3.52228 3.52703 3.53330 3.54026 3.54263 3.54712 3.55686 3.56391 3.56757 3.57372 3.57807 3.58471 3.59134 3.59860 3.60805 3.61374 3.61982 3.62435 3.62504 3.63181 3.64451 3.65365 3.65902 3.66365 3.67334 3.67587 3.68324 3.68646 3.69222 3.70959 3.71303 3.71468 3.72275 3.72771 3.73684 3.73822 3.74526 3.75559 3.75908 3.77102 3.77170 3.78137 3.78217 3.79390 3.79839 3.80348 3.81332 3.82245 3.83713 3.83866 3.84102 3.84918 3.85496 3.86012 3.86995 3.87199 3.87773 3.87977 3.88867 3.89674 3.90449 3.91286 3.91522 3.92101 3.92335 3.93359 3.93761 3.93904 3.94534 3.95362 3.96147 3.97192 3.98141 3.98418 3.99330 4.00196 4.00515 4.01337 4.01582 4.02787 4.03818 4.04143 4.04833 4.05171 4.06239 4.07173 4.07526 4.07805 4.09135 4.09946 4.10351 4.10994 4.11902 4.13301 4.13827 4.14590 4.15692 4.16277 4.16496 4.18079 4.18505 4.18967 4.19835 4.20751 4.22205 4.22975 4.23537 4.24366 4.24976 4.25221 4.26004 4.27104 4.27856 4.28357 4.29107 4.29816 4.31169 4.32088 4.32514 4.33231 4.33616 4.34454 4.35058 4.35450 4.36392 4.37766 4.38597 4.38943 4.40080 4.40715 4.40974 4.41723 4.42419 4.43313 4.44584 4.45365 4.45586 4.46484 4.46805 4.47867 4.48455 4.49315 4.49760 4.50112 4.51412 4.52423 4.53489 4.53693 4.54478 4.55081 4.55954 4.57370 4.58451 4.59772 4.60226 4.60759 4.62608 4.63389 4.63798 4.64392 4.65192 4.66455 4.67413 4.67519 4.68918 4.70081 4.70697 4.72974 4.76679 4.77018 4.78952 4.79600 4.80193 4.80786 4.82068 4.83401 4.83993 4.84866 4.87787 4.88213 4.89021 4.89989 4.90397 4.91418 4.91478 4.92277 4.93250 4.94565 4.95299 4.96622 4.98675 5.00009 5.01322 5.01513 5.02377 5.03365 5.04468 5.05201 5.05972 5.06613 5.08846 5.09584 5.10235 5.10821 5.12316 5.13094 5.14085 5.14344 5.15659 5.17549 5.18953 5.19489 5.20921 5.21638 5.21800 5.22382 5.23861 5.25108 5.25504 5.26314 5.26702 5.27283 5.28655 5.30921 5.31331 5.31909 5.33486 5.34240 5.34896 5.35730 5.36652 5.37407 5.38120 5.39781 5.40338 5.41562 5.42430 5.42574 5.43643 5.44041 5.44644 5.45511 5.46721 5.47083 5.47298 5.51046 5.51669 5.53548 5.54414 5.55678 5.56274 5.58500 5.58765 5.60169 5.60647 5.63486 5.64740 5.66219 5.68155 5.69422 5.71805 5.73067 5.74112 5.75156 5.76042 5.79013 5.80555 5.81693 5.82617 5.83515 5.87659 5.90637 5.91682 5.93438 5.94742 5.99036 6.00271 6.02436 6.03799 6.04866 6.05673 6.07456 6.08474 6.14108 6.17673 6.17848 6.18870 6.24599 6.28291 6.35133 6.50997 6.51167 6.53482 6.56200 6.57809 6.63763 6.70932 6.76710 6.79514 6.86878 6.92029 6.94063 6.96754 6.97430 7.10280 7.11876 7.24075 7.32015 7.39928 7.54553 15.83448 22.99698 23.02604 23.06853 23.16214 23.23340 23.23690 23.29410 23.30691 23.36138 23.50053 23.55866 23.66026 23.66292 23.69980 23.72449 23.77355 23.87234 32.86781 32.88281 33.05760 33.10516 44.17290 44.39904 2-A. 4.5952 -1.2530 3.3560 5.8266 -129.4551 -118.0692 -141.6527 6.6924 6.9748 -1.5653 0.2706 11.6565 -11.9270 6.6924 6.9748 -1.5653 113.8130 -6.3748 9.9483 2.4102 -40.6170 29.2102 19.8254 0.4053 24.5200 -16.3441 -4507.5260 -2927.2475 -1144.1114 160.5894 36.1550 -33.0328 15.9795 34.1844 -13.6613 -1225.2998 -919.0963 -758.6425 -20.3995 34.4533 -17.6037 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-09-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1051.7768802 S2=0.755265 S2-1=0. S2A=0.75002 RMSD=4.856e-09 Dipole=1.2203424,-0.6892735,1.8139842 Quadrupole=4.4353296,0.486165,-4.9214945,8.3227785,3.4073773,-5.1910397 PG=C01 [X(C17H16B1N4O2)] 0 -2.0578579968 1.7645056822 -1.0560177417 0 -2.8379405823 2.507872873 -1.6204828299 0 0.0068430081 -0.2180704243 -0.1023470941 0 -2.4812327791 0.393605945 -0.6312695056 0 -0.6783766833 2.2322239467 -0.705588341 0 0.289800867 1.3616075326 -0.1685165599 0 -1.5671449992 -0.5322298989 -0.0943385092 0 -0.3711912388 3.5821110187 -0.8917773741 0 0.8829146353 4.0451963587 -0.5160966561 0 1.7713093124 3.1326361645 0.0507975135 0 1.4950331214 1.840980556 0.218345733 0 -1.1296864239 4.2403671587 -1.3215032218 0 1.1683405567 5.0908800917 -0.6408209481 0 2.7586768475 3.4667542243 0.3893270737 0 -3.2825272758 -2.053417178 0.2356362603 0 -4.2425680781 -1.2051814422 -0.3176580847 0 -3.8294274025 0.0459338466 -0.7538424552 0 -1.994320134 -1.7395736913 0.3415170021 0 -4.5238741898 0.7707274759 -1.184777454 0 -3.575970156 -3.0399139575 0.612455053 0 -5.284087118 -1.5220679326 -0.3905493915 0 0.6325869269 -0.9401624196 -1.495037046 0 0.205956732 -0.4148148856 -2.3653998318 0 0.2671377388 -1.9812736912 -1.5257857948 0 2.1045552787 -0.9373161564 -1.5808079454 0 2.6566081007 0.0000930892 -1.7383871374 0 2.7270418396 -1.8577978716 -0.7909494786 0 4.1061732143 -1.6966129688 -0.6407340133 0 4.3491714701 -0.7306630761 -0.1574425111 0 4.4724030582 -2.5129122103 -0.0039331424 0 4.6298887554 -1.7383583497 -1.6125315727 0 0.7355061454 -0.8832909257 1.1560389225 0 1.3179416981 -2.3299511799 2.7485403334 0 2.23569526 -1.3219605536 2.7450911858 0 1.2449386305 -3.2175216185 3.3685420894 0 3.1152310992 -1.1652802864 3.361110654 0 1.8439442067 -0.4436055234 1.760120089 0 2.2340837772 0.4524104744 1.4305175115 0 0.4059333413 -2.0282329716 1.7623655505 0 -0.4686025637 -2.4847802251 1.468621669