Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 65 66 352 (5D, 7F) def2SVP 108 108 C1[X(C14H20BN2O)] C1[X(C14H20BN2O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 222.97359999999998 0 2 AuxInfo=1/0/N:31,35,25,17,13,15,11,12,19,3,2,22,10,1,8,6,7,24/E:(1,2)(5,6)(7,8)(10,11)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:38nC3C3C3HHNNB4HC3C3C3C3HC3HC3HCHHC3HOCHHHHHCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;s8;s19;s19;s19;s22;s22;s24;s25;s25;s25;s15;s17;s6;s31;s31;s31;s7;s35;s35;s35;/rC:-.5583,1.0378,-.1729;-1.7968,2.8929,.1239;-.5619,3.287,-.2845;-2.6795,3.4727,.3738;-.1534,4.2768,-.4607;.1725,2.13,-.4544;-1.7602,1.5147,.1835;-.1117,-.5085,-.2923;-.4451,-.8319,-1.4348;1.5045,-.5743,-.1349;2.3371,-.9888,-1.1875;2.1484,-.1853,1.0549;3.7279,-1.0221,-1.0643;1.8757,-1.2997,-2.1295;3.5362,-.211,1.1931;1.5428,.146,1.9065;4.3345,-.632,.1287;4.3426,-1.356,-1.9047;-.9324,-1.4029,.8277;-.6136,-2.4564,.6884;-.6247,-1.1289,1.8521;-2.4181,-1.3328,.7712;-3.0321,-1.5081,1.6722;-2.9902,-1.7421,-.3886;-4.3868,-1.7641,-.412;-4.8127,-.7538,-.2625;-4.6999,-2.1367,-1.3957;-4.7974,-2.4307,.3691;3.999,.0945,2.1355;5.4223,-.6572,.2304;1.5872,2.0213,-.8386;2.1771,1.81,.0288;1.7038,1.231,-1.5504;1.9105,2.9438,-1.2737;-2.7984,.5687,.6172;-3.0217,-.1068,-.182;-2.4466,.0164,1.4634;-3.6826,1.1081,.8859; /usr/local/CompChem/Gaussian/g16/g16 Output=48_OMe_p.log chk=48_OMe_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 12 12 1 1 14 14 11 1 12 12 12 12 1 12 1 12 1 12 1 1 12 1 16 12 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 3 1 0 0 0 0 1 0 1 0 1 0 1 1 0 1 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 6 7 8 8 8 10 10 11 11 12 12 13 13 15 15 17 19 19 19 22 22 24 25 25 25 31 31 31 35 35 35 6 7 8 3 4 7 5 6 31 35 9 10 19 11 12 13 14 15 16 17 18 17 29 30 20 21 22 23 24 25 26 27 28 32 33 34 36 37 38 1.3439 1.3413 1.6139 1.3591 1.0852 1.3799 1.0851 1.381 1.47 1.47 1.2333 1.6252 1.6517 1.4046 1.4076 1.3967 1.0941 1.3949 1.0963 1.3941 1.0934 1.3955 1.0935 1.0929 1.1095 1.1042 1.4884 1.1043 1.3565 1.397 1.1065 1.0975 1.1059 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 1 1 1 9 9 10 8 8 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 8 8 8 20 20 21 19 19 23 22 24 24 24 26 26 27 6 6 6 32 32 33 7 7 7 36 36 37 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 24 25 25 25 25 25 25 31 31 31 31 31 31 35 35 35 35 35 35 7 8 8 4 7 7 5 6 6 3 31 31 2 35 35 9 10 19 10 19 19 11 12 12 13 14 14 15 16 16 17 18 18 17 29 29 15 30 30 20 21 22 21 22 22 23 24 24 25 26 27 28 27 28 28 32 33 34 33 34 34 36 37 38 37 38 38 104.7122 127.7821 127.4654 130.7886 106.1698 123.0413 130.9492 106.0926 122.9577 111.4659 121.1984 127.2954 111.5585 118.8458 129.5445 104.1792 107.8657 109.3415 110.3637 110.5995 113.9881 121.926 121.7057 116.3488 122.0881 118.6277 119.2833 122.256 119.1745 118.569 120.1361 119.9521 119.9118 119.9456 120.086 119.9679 119.2247 120.4146 120.3606 106.6376 110.8703 116.4065 105.7914 109.0754 107.5533 121.1037 116.0514 114.5297 116.1508 111.5977 107.7934 111.645 108.7387 108.1776 108.8184 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 2 2 2 1 1 9 9 19 19 1 1 1 9 9 9 10 10 10 8 8 12 12 8 8 11 11 10 10 14 14 10 10 16 16 11 11 18 18 12 12 29 29 8 8 20 20 21 21 19 23 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 19 19 22 22 24 24 24 6 6 6 6 7 7 7 7 8 8 8 8 8 8 3 3 3 3 7 7 7 7 6 6 6 6 31 31 31 31 31 31 35 35 35 35 35 35 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 22 22 22 22 22 22 24 24 25 25 25 3 31 3 31 2 35 2 35 9 10 19 9 10 19 5 6 5 6 1 35 1 35 1 31 1 31 32 33 34 32 33 34 36 37 38 36 37 38 11 12 11 12 11 12 20 21 22 20 21 22 20 21 22 13 14 13 14 15 16 15 16 17 18 17 18 17 29 17 29 15 30 15 30 13 30 13 30 23 24 23 24 23 24 25 25 26 27 28 -0.3098 177.54 177.5019 -4.6483 0.2807 -177.3638 -177.5403 4.8152 -91.1961 26.0964 150.5566 86.1369 -156.5705 -32.1103 0.0504 179.7897 -179.7836 -0.0443 -0.1499 177.1744 -180.0 -2.6757 0.2255 -177.4624 179.9908 2.3029 -75.4087 44.5913 164.5913 102.0756 -137.9244 -17.9244 -61.2835 58.7165 178.7165 121.5577 -118.4423 1.5577 -114.8849 63.4496 -1.6711 176.6634 123.4937 -58.1718 178.4997 -66.798 56.5477 64.3407 179.043 -57.6113 -60.6988 54.0035 177.3493 178.7463 -1.6159 0.3275 179.9653 -178.6507 1.612 -0.2282 -179.9654 -0.2529 179.6729 -179.8884 0.0374 0.0531 -179.7068 179.7919 0.032 0.0613 179.9415 -179.8645 0.0157 0.0357 -179.8446 179.7958 -0.0845 -153.4073 60.0144 85.9322 -60.6461 -28.3602 -174.9385 175.763 26.9879 62.0698 -178.5947 -59.1334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 370 A 352 A 590 370 1334.0748929866 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 68 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00175 0.00208 0.00274 0.00456 0.00760 0.00971 0.01158 0.01264 0.01523 0.01686 0.01841 0.02073 0.02090 0.02116 0.02145 0.02149 0.02155 0.02157 0.02174 0.02332 0.02375 0.02774 0.03838 0.04096 0.04541 0.04849 0.05362 0.05810 0.06758 0.07508 0.07566 0.07682 0.07960 0.09588 0.10141 0.10532 0.12739 0.14853 0.15257 0.15854 0.15957 0.15972 0.15981 0.15983 0.16003 0.16006 0.16008 0.16025 0.16118 0.16184 0.16254 0.16446 0.17220 0.17511 0.17968 0.18504 0.19395 0.21241 0.21958 0.22013 0.22086 0.22443 0.23015 0.23164 0.23697 0.24296 0.25400 0.26364 0.28341 0.30844 0.32017 0.32695 0.32969 0.33041 0.33287 0.33918 0.33960 0.34340 0.34360 0.34412 0.34430 0.34485 0.35380 0.35395 0.35493 0.36511 0.37124 0.37147 0.37366 0.37484 0.37703 0.37816 0.39534 0.41649 0.42226 0.43218 0.44226 0.45787 0.46100 0.46177 0.46346 0.48598 0.51229 0.53706 0.54184 0.58686 0.75207 -2.28181607e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.55079 2.54809 3.07261 2.56440 2.05175 2.60681 2.05184 2.60449 2.74274 2.74663 2.32384 3.07978 3.12212 2.65968 2.65406 2.63413 2.07203 2.63963 2.06728 2.63709 2.06653 2.63334 2.06642 2.06502 2.10071 2.08904 2.80351 2.08294 2.58060 2.64076 2.08924 2.07621 2.09021 2.07640 2.07214 2.07271 2.07215 2.07308 2.07246 1.83983 2.21996 2.22271 2.28375 1.86202 2.13737 2.28514 1.86031 2.13771 1.93197 2.16945 2.17886 1.93061 2.17334 2.17814 1.84982 1.90462 1.89220 1.89603 1.92153 1.99413 2.11249 2.14395 2.02664 2.13686 2.07883 2.06750 2.13197 2.08324 2.06797 2.09450 2.09465 2.09403 2.09909 2.09130 2.09280 2.07728 2.10264 2.10326 1.87300 1.94803 2.01230 1.82884 1.93014 1.86342 2.13095 2.04263 1.99481 2.01462 1.94567 1.88275 1.94827 1.90263 1.88958 1.89392 1.91661 1.90845 1.90377 1.90636 1.91726 1.91133 1.90180 1.89233 1.92677 1.92530 1.90445 1.91322 0.00941 3.07247 -3.09451 -0.03145 -0.00829 -3.10155 3.09555 0.00228 -3.07377 -1.03491 1.14695 0.11352 2.15238 -1.94894 0.00402 -3.12928 3.13502 0.00172 0.00414 3.09725 3.13624 -0.05384 -0.00705 -3.06960 -3.14121 0.07943 -1.39438 0.69710 2.78685 1.65767 -2.53404 -0.44428 0.96359 3.05953 -1.12761 -2.12292 -0.02697 2.06907 -0.74001 2.41794 1.26929 -1.85595 -2.86116 0.29678 2.78146 -1.50734 0.62258 0.76516 2.75955 -1.39372 -1.37374 0.62064 2.75057 -3.13206 0.00725 -0.00577 3.13353 3.12674 -0.01094 0.00075 -3.13692 0.00465 -3.14006 -3.13467 0.00381 0.00539 -3.13760 -3.14008 0.00011 0.00170 3.14061 -3.13678 0.00213 -0.00657 3.13771 3.13642 -0.00249 -2.91235 0.75441 1.24239 -1.37404 -0.73761 2.92914 -3.07689 0.54946 1.07786 -3.11700 -1.03783 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00007 -0.00004 -0.00004 -0.00023 -0.00023 -0.00023 2.55079 2.54809 3.07261 2.56439 2.05175 2.60681 2.05184 2.60449 2.74274 2.74663 2.32384 3.07980 3.12210 2.65969 2.65405 2.63412 2.07203 2.63963 2.06728 2.63709 2.06653 2.63333 2.06642 2.06502 2.10071 2.08904 2.80351 2.08293 2.58061 2.64077 2.08924 2.07621 2.09021 2.07640 2.07214 2.07271 2.07215 2.07308 2.07246 1.83983 2.21996 2.22271 2.28374 1.86201 2.13738 2.28513 1.86031 2.13771 1.93197 2.16946 2.17885 1.93061 2.17334 2.17814 1.84982 1.90459 1.89221 1.89603 1.92155 1.99413 2.11248 2.14396 2.02664 2.13686 2.07882 2.06750 2.13197 2.08324 2.06797 2.09451 2.09465 2.09402 2.09909 2.09129 2.09281 2.07728 2.10263 2.10326 1.87302 1.94801 2.01231 1.82884 1.93015 1.86341 2.13094 2.04264 1.99481 2.01461 1.94567 1.88274 1.94827 1.90263 1.88959 1.89392 1.91662 1.90845 1.90377 1.90637 1.91726 1.91130 1.90180 1.89232 1.92677 1.92531 1.90445 1.91322 0.00942 3.07243 -3.09451 -0.03150 -0.00830 -3.10155 3.09556 0.00230 -3.07371 -1.03485 1.14700 0.11356 2.15242 -1.94892 0.00401 -3.12928 3.13501 0.00172 0.00414 3.09724 3.13624 -0.05385 -0.00706 -3.06956 -3.14122 0.07947 -1.39456 0.69694 2.78667 1.65744 -2.53425 -0.44452 0.96356 3.05951 -1.12763 -2.12293 -0.02698 2.06906 -0.74010 2.41781 1.26919 -1.85609 -2.86124 0.29667 2.78155 -1.50725 0.62265 0.76523 2.75962 -1.39366 -1.37369 0.62070 2.75060 -3.13209 0.00721 -0.00577 3.13354 3.12677 -0.01091 0.00075 -3.13693 0.00465 -3.14006 -3.13467 0.00381 0.00539 -3.13760 -3.14008 0.00011 0.00170 3.14061 -3.13678 0.00213 -0.00657 3.13771 3.13643 -0.00249 -2.91240 0.75437 1.24231 -1.37411 -0.73769 2.92907 -3.07694 0.54943 1.07763 -3.11723 -1.03806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000662 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.171599e-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 1 1 1 2 2 2 3 3 6 7 8 8 8 10 10 11 11 12 12 13 13 15 15 17 19 19 19 22 22 24 25 25 25 31 31 31 35 35 35 6 7 8 3 4 7 5 6 31 35 9 10 19 11 12 13 14 15 16 17 18 17 29 30 20 21 22 23 24 25 26 27 28 32 33 34 36 37 38 1.3498 1.3484 1.626 1.357 1.0857 1.3795 1.0858 1.3782 1.4514 1.4535 1.2297 1.6298 1.6522 1.4074 1.4045 1.3939 1.0965 1.3968 1.094 1.3955 1.0936 1.3935 1.0935 1.0928 1.1116 1.1055 1.4836 1.1022 1.3656 1.3974 1.1056 1.0987 1.1061 1.0988 1.0965 1.0968 1.0965 1.097 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 1 1 1 9 9 10 8 8 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 8 8 8 20 20 21 19 19 23 22 24 24 24 26 26 27 6 6 6 32 32 33 7 7 7 36 36 37 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 24 25 25 25 25 25 25 31 31 31 31 31 31 35 35 35 35 35 35 7 8 8 4 7 7 5 6 6 3 31 31 2 35 35 9 10 19 10 19 19 11 12 12 13 14 14 15 16 16 17 18 18 17 29 29 15 30 30 20 21 22 21 22 22 23 24 24 25 26 27 28 27 28 28 32 33 34 33 34 34 36 37 38 37 38 38 105.4144 127.1943 127.352 130.849 106.6857 122.4626 130.9287 106.5879 122.4817 110.6937 124.3002 124.8396 110.6156 124.5231 124.7984 105.9867 109.1269 108.415 108.6345 110.0958 114.2552 121.0365 122.8395 116.1179 122.4331 119.1079 118.4588 122.1528 119.3609 118.4859 120.0063 120.0146 119.9789 120.2689 119.8224 119.9087 119.0195 120.4722 120.5081 107.3151 111.6137 115.2965 104.7847 110.589 106.7661 122.0943 117.0343 114.2944 115.4293 111.4789 107.8735 111.6277 109.0127 108.2652 108.5136 109.8139 109.3462 109.0778 109.2266 109.851 109.5111 108.9652 108.4224 110.3957 110.3116 109.1167 109.6196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 6 6 8 8 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 2 2 2 1 1 9 9 19 19 1 1 1 9 9 9 10 10 10 8 8 12 12 8 8 11 11 10 10 14 14 10 10 16 16 11 11 18 18 12 12 29 29 8 8 20 20 21 21 19 23 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 19 19 22 22 24 24 6 6 6 6 7 7 7 7 8 8 8 8 8 8 3 3 3 3 7 7 7 7 6 6 6 6 31 31 31 31 31 31 35 35 35 35 35 35 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 22 22 22 22 22 22 24 24 25 25 3 31 3 31 2 35 2 35 9 10 19 9 10 19 5 6 5 6 1 35 1 35 1 31 1 31 32 33 34 32 33 34 36 37 38 36 37 38 11 12 11 12 11 12 20 21 22 20 21 22 20 21 22 13 14 13 14 15 16 15 16 17 18 17 18 17 29 17 29 15 30 15 30 13 30 13 30 23 24 23 24 23 24 25 25 26 27 0.5391 176.0394 -177.3021 -1.8018 -0.4748 -177.706 177.362 0.1308 -176.1143 -59.2958 65.7156 6.504 123.3224 -111.6661 0.2301 -179.2946 179.6232 0.0985 0.2372 177.4591 179.6931 -3.0849 -0.4039 -175.8749 -179.9782 4.5508 -79.8923 39.9408 159.6749 94.9774 -145.1895 -25.4554 55.2094 175.2982 -64.6072 -121.6343 -1.5455 118.549 -42.3995 138.5376 72.7247 -106.3382 -163.9326 17.0045 159.3659 -86.3641 35.6713 43.8406 158.1105 -79.854 -78.7096 35.5603 157.5958 -179.4538 0.4151 -0.3306 179.5382 179.149 -0.6268 0.0432 -179.7325 0.2663 -179.9122 -179.6034 0.2181 0.3088 -179.7713 -179.9136 0.0063 0.0973 179.9437 -179.7242 0.1221 -0.3763 179.7774 179.7039 -0.1425 -166.8651 43.2245 71.1836 -78.7268 -42.262 167.8276 -176.2931 31.482 61.7568 -178.5909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0330694188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.97359999999998 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3.939466 3.409262 3.412952 2.165215 4.301164 2.163807 4.301052 1.092759 2.496087 6.444165 6.578727 6.131669 7.832208 8.567372 8.527116 9.827603 9.919426 10.372631 10.430921 2.493501 0.000000 2.477217 3.596377 2.508308 4.633760 2.805262 1.451393 3.552216 3.152358 4.310478 3.309893 3.739630 3.916546 4.607239 3.866752 4.756690 4.171027 5.062537 5.265415 3.386340 4.427733 2.983212 3.736075 4.268799 4.526637 5.280755 4.849193 6.057877 5.916262 5.498662 5.963238 0.000000 2.930374 4.086704 3.060962 5.097781 3.311555 2.096427 3.999017 3.395201 4.561518 3.815244 4.538963 4.220554 5.443174 4.750297 5.182730 4.188319 5.730676 6.201620 3.079195 4.115338 2.524764 3.186525 3.476991 4.168947 4.809749 4.368242 5.716921 5.279561 5.788462 6.644946 1.098783 0.000000 2.678990 4.243888 3.322991 5.310229 3.732443 2.088867 3.923335 2.846663 4.036454 2.513282 2.974387 2.938156 3.701099 3.369420 3.674980 3.310689 4.010970 4.460244 3.225736 4.118395 2.724456 3.994250 4.597342 4.865835 5.831820 5.574160 6.593813 6.438091 4.421673 4.913004 1.096529 1.789755 0.000000 3.330691 3.927092 2.642412 4.858306 2.514906 2.085720 4.208040 4.182362 5.306906 4.166408 4.331593 4.725448 5.000969 4.384580 5.352251 5.064741 5.480008 5.499824 4.479056 5.516529 4.014798 4.745151 5.193216 5.489594 6.107367 5.532848 6.863658 6.751819 6.063628 6.260309 1.096829 1.796901 1.791310 0.000000 2.480341 2.510758 3.600912 2.806023 4.638272 3.556228 1.453453 3.160032 2.661797 4.350461 4.491718 5.662638 5.827516 3.788681 6.777975 5.988628 6.856546 6.228379 4.198349 4.734956 5.086626 4.091595 5.106067 3.256321 3.919853 4.092792 3.699141 4.969953 7.762702 7.880655 4.902371 5.272027 5.136402 5.630459 0.000000 2.760505 3.214895 4.166153 3.575274 5.210533 3.931538 2.085865 3.044659 2.404658 4.466326 4.911186 5.637621 6.280314 4.406355 6.867688 5.771377 7.150871 6.822429 3.728442 4.116580 4.732720 3.468137 4.436325 2.443541 3.155206 3.585343 2.894287 4.127429 7.770704 8.210783 5.145393 5.307893 5.362987 5.999906 1.096533 0.000000 3.346335 2.589183 3.890143 2.429850 4.812736 4.201427 2.079368 4.229339 3.751319 5.393215 5.413280 6.728956 6.705518 4.595366 7.814388 7.071517 7.812804 6.992862 5.191574 5.753963 6.062713 4.890111 5.823335 3.913803 4.244845 4.306205 3.809838 5.319779 8.817480 8.810136 5.623167 5.997319 5.983665 6.230460 1.097029 1.800275 0.000000 2.840882 3.214411 4.203628 3.532197 5.244420 4.003169 2.103879 3.185885 2.470069 4.063589 4.000628 5.386574 5.249011 3.252181 6.375598 5.839625 6.327000 5.574438 4.493569 4.894342 5.372954 4.711733 5.783846 4.006851 4.855855 5.114236 4.645099 5.855275 7.384979 7.305631 5.265553 5.765196 5.291992 5.994698 1.096701 1.786842 1.792811 0.000000 C14H20BN2O(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 0 222.97359999999998 AuxInfo=1/0/N:31,35,25,17,13,15,11,12,19,3,2,22,10,1,8,6,7,24/E:(1,2)(5,6)(7,8)(10,11)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:38nC3C3C3HHNNB4HC3C3C3C3HC3HC3HCHHC3HOCHHHHHCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;s8;s19;s19;s19;s22;s22;s24;s25;s25;s25;s15;s17;s6;s31;s31;s31;s7;s35;s35;s35;/rC:-.6343,.6162,-.0419;-2.0448,2.3543,.1018;-1.4525,2.2065,1.3138;-2.7781,3.0749,-.2471;-1.5673,2.7696,2.235;-.5879,1.1391,1.2017;-1.5262,1.371,-.7149;.1719,-.6842,-.5921;-.0939,-.7656,-1.79;1.7732,-.4277,-.4303;2.3448,.8175,-.7521;2.6626,-1.4203,.0126;3.7115,1.0653,-.6354;1.696,1.6256,-1.1103;4.0353,-1.19,.1294;2.2756,-2.4099,.2729;4.568,.0573,-.1906;4.1134,2.0486,-.8951;-.3855,-2.0196,.2051;-.1265,-2.9063,-.4134;.1486,-2.1761,1.1603;-1.8349,-2.0098,.5219;-2.2852,-2.7281,1.2263;-2.6816,-1.5785,-.4588;-4.0299,-1.5063,-.0985;-4.1905,-.7878,.7264;-4.5968,-1.1732,-.9787;-4.4204,-2.4913,.2188;4.6938,-1.9918,.4748;5.6408,.2429,-.0971;.1887,.5828,2.2944;-.3476,-.2679,2.7372;1.158,.2397,1.9134;.3472,1.3589,3.0531;-1.9308,1.1372,-2.0912;-2.2991,.1086,-2.1846;-2.7246,1.8504,-2.3451;-1.0797,1.2768,-2.7687; 0.6806739 0.2925330 0.2547659 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= 370 370 370 370 370 MxSgAt= 38 MxSgA2= 38. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 369 369 369 369 369 MxSgAt= 38 MxSgA2= 38. 1 0.7539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C H H N N B H C C C C H C H C H C H H C H O C H H H H H C H H H C H H H 13 13 13 1 1 14 14 11 1 13 13 13 13 1 13 1 13 1 13 1 1 13 1 17 13 1 1 1 1 1 13 1 1 1 13 1 1 1 0.00181 0.00755 0.00417 0.00017 0.00023 -0.00051 0.05779 0.01620 -0.00027 -0.00224 0.00071 0.00051 0.00002 -0.00000 0.00000 -0.00001 0.00006 0.00000 -0.03224 0.01461 0.00016 0.44732 -0.01115 0.01962 -0.00183 0.00186 -0.00048 0.00154 -0.00000 -0.00000 0.00009 -0.00001 -0.00000 0.00001 0.20041 0.01921 0.00918 0.00865 2.03337 8.48678 4.68899 0.77804 1.01353 -0.16489 18.67071 23.23905 -1.18759 -2.51742 0.80082 0.57058 0.01727 -0.01681 0.00290 -0.05357 0.06538 0.00824 -36.24882 65.31104 0.72372 502.87644 -49.85078 -11.89577 -2.06253 8.31942 -2.12780 6.88926 -0.00095 -0.02013 0.09614 -0.04652 -0.00385 0.03939 225.30169 85.87873 41.02168 38.66511 0.72556 3.02829 1.67315 0.27763 0.36165 -0.05884 6.66217 8.29227 -0.42376 -0.89828 0.28575 0.20360 0.00616 -0.00600 0.00103 -0.01911 0.02333 0.00294 -12.93448 23.30460 0.25824 179.43882 -17.78800 -4.24471 -0.73596 2.96858 -0.75925 2.45826 -0.00034 -0.00718 0.03430 -0.01660 -0.00137 0.01406 80.39325 30.64367 14.63756 13.79667 0.67826 2.83088 1.56408 0.25953 0.33808 -0.05500 6.22788 7.75171 -0.39614 -0.83972 0.26712 0.19032 0.00576 -0.00561 0.00097 -0.01787 0.02181 0.00275 -12.09131 21.78542 0.24141 167.74152 -16.62843 -3.96800 -0.68799 2.77506 -0.70976 2.29801 -0.00032 -0.00672 0.03207 -0.01552 -0.00128 0.01314 75.15255 28.64606 13.68336 12.89729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 0.003621 -0.002382 0.001329 -0.001855 -0.000240 0.001154 0.000164 0.006167 0.001681 0.002527 0.001654 0.002508 0.001109 0.001065 0.001320 0.002438 0.000726 0.000621 0.009668 0.009750 0.009674 -0.499914 -0.019057 -0.097914 0.011581 0.009999 0.001949 0.007798 0.000830 0.000606 0.000966 0.001139 0.001018 0.000455 -0.033749 -0.024953 -0.060376 0.002004 0.001373 0.009003 -0.000463 0.004124 0.001102 0.001321 0.007395 -0.007749 -0.004333 -0.001022 -0.000775 -0.000965 -0.000696 -0.000933 -0.000746 -0.001299 -0.000116 -0.000363 -0.004857 -0.001500 -0.005623 1.041640 -0.003004 0.237374 -0.008157 -0.005503 -0.002460 -0.002404 -0.000437 -0.000285 -0.000087 -0.000257 -0.000441 0.000044 0.025660 0.011813 0.068742 0.007217 -0.004994 -0.006621 -0.000866 -0.002269 -0.000862 -0.002475 -0.007559 0.001582 0.002652 -0.001505 -0.000879 -0.001543 -0.000413 -0.000131 -0.000574 -0.001139 -0.000610 -0.000258 -0.004811 -0.008251 -0.004051 -0.541725 0.022061 -0.139460 -0.003424 -0.004496 0.000511 -0.005394 -0.000393 -0.000321 -0.000879 -0.000883 -0.000577 -0.000498 0.008089 0.013140 -0.008366 -0.009221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 0.005568 0.004802 0.002126 -0.000147 0.001142 0.002146 0.025925 0.007069 0.000761 0.000346 -0.000207 0.000727 0.000027 -0.000128 0.000098 0.000847 0.000081 -0.000061 -0.008317 -0.009114 -0.001619 -0.202557 0.013150 0.001866 0.005418 -0.001499 0.002356 0.005705 0.000159 0.000013 0.001266 0.001023 0.000935 0.000775 -0.033112 -0.012230 -0.005470 -0.011933 -0.004330 0.000616 0.002145 -0.000312 -0.000094 -0.001228 -0.016937 -0.012996 -0.005721 -0.001090 -0.001035 0.000431 -0.000391 -0.001339 0.000264 0.001438 -0.000076 -0.000346 0.002945 -0.000099 0.011685 -0.006093 -0.061986 -0.005931 0.006994 0.006089 0.005649 0.002815 0.000344 -0.000018 -0.000536 -0.000164 -0.000977 -0.000396 0.033123 0.021726 0.007243 -0.001178 -0.003073 0.001920 -0.000203 -0.000031 -0.000402 -0.000360 -0.018279 -0.007870 -0.000479 -0.000033 -0.000114 0.000008 0.000085 0.000105 0.000094 0.000420 -0.000120 0.000019 -0.007681 0.001904 -0.000076 -0.038250 -0.032652 0.046500 0.002341 -0.000899 0.002101 0.000820 0.000048 -0.000005 -0.000336 -0.000089 -0.000445 -0.000289 -0.039114 -0.024307 0.035437 -0.000677 0.314 0.1377 0.9394 -0.6002 0.7954 0.084 0.7357 0.5902 -0.3324 -0.0069 -0.0032 0.01 -0.925 -0.423 1.348 -0.33 -0.151 0.481 -0.308 -0.141 0.45 1 C 13 -0.0112 -0.1169 0.9931 0.9402 -0.3394 -0.0293 0.3405 0.9334 0.1137 -0.0069 -0.0041 0.011 -0.92 -0.555 1.475 -0.328 -0.198 0.526 -0.307 -0.185 0.492 2 C 13 -0.5715 0.5301 0.6264 -0.0611 0.7338 -0.6766 0.8183 0.4249 0.387 -0.003 -5.0E-4 0.0034 -0.402 -0.061 0.463 -0.143 -0.022 0.165 -0.134 -0.02 0.154 3 C 13 0.475 0.0148 0.8799 0.8797 0.0196 -0.4752 -0.0243 0.9997 -0.0037 -0.0024 -0.0017 0.0041 -1.301 -0.901 2.202 -0.464 -0.322 0.786 -0.434 -0.301 0.735 4 H 1 -0.5261 0.4219 0.7384 0.6982 -0.2815 0.6583 0.4856 0.8618 -0.1465 -0.001 -8.0E-4 0.0018 -0.547 -0.421 0.968 -0.195 -0.15 0.345 -0.182 -0.14 0.323 5 H 1 0.3338 -0.0903 0.9383 -0.6314 0.7177 0.2937 0.7 0.6905 -0.1826 -0.0029 -7.0E-4 0.0036 -0.111 -0.028 0.139 -0.04 -0.01 0.049 -0.037 -0.009 0.046 6 N 14 0.8014 -0.5507 0.2334 0.0891 0.4957 0.8639 0.5915 0.6715 -0.4464 -0.0226 -0.0198 0.0424 -0.871 -0.764 1.635 -0.311 -0.272 0.583 -0.291 -0.255 0.545 7 N 14 0.0448 0.8495 0.5256 0.7044 -0.4 0.5863 0.7083 0.344 -0.6164 -0.0122 -0.0087 0.0209 -2.097 -1.483 3.58 -0.748 -0.529 1.277 -0.699 -0.495 1.194 8 B 11 -0.2361 0.9636 -0.1251 0.6981 0.2578 0.668 -0.6759 -0.0704 0.7336 -0.0045 -0.0035 0.008 -2.378 -1.874 4.252 -0.849 -0.669 1.517 -0.793 -0.625 1.418 9 H 1 0.2498 -0.0716 0.9656 -0.0684 0.9935 0.0914 0.9659 0.0888 -0.2433 -0.0018 -0.001 0.0028 -0.24 -0.141 0.38 -0.085 -0.05 0.136 -0.08 -0.047 0.127 10 C 13 0.3324 0.3188 0.8876 -0.0564 0.9462 -0.3187 0.9415 -0.0558 -0.3325 -0.0013 -7.0E-4 0.002 -0.175 -0.097 0.273 -0.063 -0.035 0.097 -0.058 -0.032 0.091 11 C 13 -0.1268 0.1338 0.9829 -0.1774 0.9718 -0.1551 0.9759 0.194 0.0995 -0.0016 -0.0011 0.0027 -0.214 -0.147 0.362 -0.076 -0.053 0.129 -0.072 -0.049 0.121 12 C 13 -0.0896 0.9292 -0.3584 0.2173 0.3695 0.9035 0.972 0.0031 -0.2351 -7.0E-4 -5.0E-4 0.0012 -0.098 -0.063 0.161 -0.035 -0.023 0.058 -0.033 -0.021 0.054 13 C 13 0.5083 -0.2843 0.8129 0.201 0.957 0.209 0.8374 -0.0572 -0.5436 -0.001 -9.0E-4 0.0019 -0.537 -0.5 1.037 -0.191 -0.178 0.37 -0.179 -0.167 0.346 14 H 1 0.0096 0.9105 -0.4133 -0.1464 0.4102 0.9002 0.9892 0.0519 0.1373 -8.0E-4 -6.0E-4 0.0014 -0.106 -0.077 0.183 -0.038 -0.027 0.065 -0.035 -0.026 0.061 15 C 13 -0.2047 -0.4629 0.8624 -0.3309 0.862 0.3841 0.9212 0.2068 0.3297 -0.0017 -0.0014 0.0031 -0.91 -0.766 1.677 -0.325 -0.274 0.598 -0.304 -0.256 0.559 16 H 1 0.0413 0.2166 0.9754 -0.114 0.9709 -0.2107 0.9926 0.1025 -0.0648 -6.0E-4 -1.0E-4 7.0E-4 -0.086 -0.013 0.099 -0.031 -0.005 0.035 -0.029 -0.004 0.033 17 C 13 0.3316 0.1435 0.9325 0.0068 0.988 -0.1544 0.9434 -0.0575 -0.3266 -4.0E-4 -4.0E-4 7.0E-4 -0.202 -0.196 0.397 -0.072 -0.07 0.142 -0.067 -0.065 0.133 18 H 1 0.1955 0.7592 0.6207 -0.5115 -0.4611 0.7251 0.8368 -0.4593 0.2982 -0.0133 -0.002 0.0153 -1.782 -0.269 2.051 -0.636 -0.096 0.732 -0.594 -0.09 0.684 19 C 13 -0.2197 -0.4678 0.8561 0.4398 0.7358 0.5149 0.8708 -0.4896 -0.044 -0.0093 -0.0056 0.0149 -4.944 -2.996 7.939 -1.764 -1.069 2.833 -1.649 -0.999 2.648 20 H 1 -0.4983 -0.142 0.8553 -0.0144 0.9877 0.1556 0.8669 -0.0652 0.4942 -0.0108 -0.0056 0.0165 -5.787 -2.994 8.78 -2.065 -1.068 3.133 -1.93 -0.999 2.929 21 H 1 0.4398 0.0776 0.8947 0.8889 0.1043 -0.446 -0.1279 0.9915 -0.0231 -0.548 -0.5206 1.0687 -73.541 -69.864 143.405 -26.241 -24.929 51.17 -24.531 -23.304 47.835 22 C 13 0.7764 0.1565 0.6105 -0.3509 0.9119 0.2126 -0.5235 -0.3793 0.763 -0.0651 -0.0157 0.0808 -34.758 -8.364 43.122 -12.402 -2.985 15.387 -11.594 -2.79 14.384 23 H 1 0.1264 -0.1201 0.9847 0.992 0.012 -0.1259 0.0033 0.9927 0.1206 -0.1459 -0.0971 0.243 10.557 7.029 -17.586 3.767 2.508 -6.275 3.521 2.345 -5.866 24 O 17 -0.2023 0.9696 -0.1379 -0.3798 0.0521 0.9236 0.9027 0.2392 0.3577 -0.0096 -0.0062 0.0158 -1.291 -0.828 2.119 -0.461 -0.295 0.756 -0.431 -0.276 0.707 25 C 13 -0.3054 0.2766 0.9112 0.1817 0.9562 -0.2294 0.9347 -0.0955 0.3423 -0.0068 -0.0056 0.0124 -3.633 -2.973 6.606 -1.296 -1.061 2.357 -1.212 -0.992 2.204 26 H 1 -0.6573 -0.0171 0.7534 -0.2306 0.9563 -0.1795 0.7174 0.2917 0.6326 -0.0045 -0.0034 0.0079 -2.382 -1.826 4.208 -0.85 -0.652 1.502 -0.795 -0.609 1.404 27 H 1 -0.2879 0.2419 0.9266 -0.3261 0.885 -0.3323 0.9004 0.3979 0.1759 -0.0061 -0.0048 0.0109 -3.23 -2.569 5.799 -1.153 -0.917 2.069 -1.078 -0.857 1.934 28 H 1 -0.2237 -0.2101 0.9517 -0.1668 0.9703 0.175 0.9603 0.1196 0.2521 -5.0E-4 -5.0E-4 9.0E-4 -0.258 -0.243 0.501 -0.092 -0.087 0.179 -0.086 -0.081 0.167 29 H 1 0.0171 0.1324 0.9911 -0.0167 0.9911 -0.1321 0.9997 0.0143 -0.0191 -3.0E-4 -3.0E-4 6.0E-4 -0.172 -0.152 0.324 -0.061 -0.054 0.116 -0.057 -0.051 0.108 30 H 1 0.282 -0.037 0.9587 -0.5101 0.8405 0.1825 0.8126 0.5405 -0.2182 -0.001 -9.0E-4 0.002 -0.137 -0.125 0.262 -0.049 -0.044 0.093 -0.046 -0.042 0.087 31 C 13 0.0521 0.0561 0.9971 -0.4688 0.883 -0.0252 0.8818 0.4661 -0.0723 -9.0E-4 -8.0E-4 0.0017 -0.478 -0.425 0.903 -0.171 -0.152 0.322 -0.159 -0.142 0.301 32 H 1 0.4261 0.0071 0.9047 -0.3643 0.9167 0.1644 0.8281 0.3996 -0.3931 -0.001 -9.0E-4 0.0019 -0.555 -0.476 1.032 -0.198 -0.17 0.368 -0.185 -0.159 0.344 33 H 1 0.2988 0.0634 0.9522 -0.5738 0.8092 0.1262 0.7625 0.5841 -0.2782 -6.0E-4 -6.0E-4 0.0012 -0.342 -0.294 0.636 -0.122 -0.105 0.227 -0.114 -0.098 0.212 34 H 1 0.9115 0.2029 -0.3577 0.1328 0.6781 0.7229 -0.3893 0.7064 -0.5912 -0.0541 -0.0225 0.0766 -7.262 -3.022 10.284 -2.591 -1.078 3.67 -2.422 -1.008 3.43 35 C 13 0.9166 0.0326 -0.3985 0.229 0.7743 0.59 0.3278 -0.632 0.7022 -0.0348 -0.0103 0.0452 -18.586 -5.51 24.096 -6.632 -1.966 8.598 -6.2 -1.838 8.038 36 H 1 0.977 0.0927 -0.192 0.2125 -0.3501 0.9123 -0.0173 0.9321 0.3618 -0.0623 -0.0203 0.0826 -33.25 -10.819 44.07 -11.865 -3.861 15.725 -11.091 -3.609 14.7 37 H 1 -1.15738547e+00 2.11284818e+00 3.56120750e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6 6 6 1 1 7 7 5 1 6 6 6 6 1 6 1 6 1 6 1 1 6 1 8 6 1 1 1 1 1 6 1 1 1 6 1 1 1 -0.000694967 0.011354042 -0.001580829 0.000244576 -0.002855178 0.000303425 0.001608050 -0.004289198 0.000422605 -0.000751856 -0.000686311 0.000084149 0.000831471 0.000026262 -0.000347573 0.019286515 -0.001442749 -0.006251516 -0.011776954 -0.008109435 0.004074289 -0.001137688 0.001938629 0.000426855 -0.000017123 -0.000430412 -0.000752132 0.001122112 -0.015760867 0.006904219 0.000197505 -0.007101648 0.004122335 -0.001081502 -0.009972643 0.002033212 -0.001498158 0.000463234 -0.000960607 -0.000057506 0.000118967 -0.000226844 -0.000432948 -0.000833993 0.000563430 -0.000190291 0.000242024 -0.000174652 0.000718008 0.001592689 0.000152260 0.000006679 -0.000037901 0.000060532 0.004366542 -0.008392071 -0.003131276 0.000601826 0.001937672 0.001686745 0.000733856 0.000190796 0.001174447 0.023932648 -0.136230375 0.021886788 0.001880240 -0.012725321 -0.000826755 -0.007000178 -0.024401620 -0.017824003 -0.001646559 -0.005103525 -0.000346401 -0.002534584 -0.001144000 -0.000219255 0.000203457 0.000542039 0.000069004 0.000725363 -0.000388098 0.000751255 0.000015234 0.000066907 -0.000078065 -0.000089327 -0.000025297 0.000003426 -0.023196345 0.023233003 -0.001127205 0.010522217 -0.001246347 0.010073946 0.001945758 -0.006969130 -0.009952550 0.002549948 0.019441013 -0.008383259 0.005921842 0.100773922 -0.004951610 -0.006505692 0.030225652 -0.028296259 0.001827979 0.039999806 0.024697645 -0.020630152 0.015999461 0.005940223 0.136230375 0.018488221 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7537 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7539 0.7538 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 open 1 1 1 -754.276230121318 -754.276231446890 -0.000001325572 -754.276231544010 -0.000000097120 -754.276231546918 -0.000000002908 -754.276231548103 -0.000000001185 -754.276231548186 -0.000000000083 -754.276231548188 -0.000000000002 -754.276231548 7 0.7539 7.458600425875e+02 -4.398886509308e+03 1.573737970742e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572580802 LenY= 1572443461 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. 0.7539 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C H H N N B H C C C C H C H C H C H H C H O C H H H H H C H H H C H H H 13 13 13 1 1 14 14 11 1 13 13 13 13 1 13 1 13 1 13 1 1 13 1 17 13 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.00159 0.00002 -0.00001 0.00000 0.00001 0.00252 -0.00045 0.01454 -0.00030 -0.00042 0.00103 -0.00008 0.00006 0.00001 -0.00007 0.00001 0.00009 0.00001 -0.01747 0.02632 0.00417 0.24157 -0.00500 0.05487 0.00299 0.00159 -0.00047 0.00174 -0.00000 -0.00001 0.00194 0.00001 -0.00001 -0.00001 -0.00014 0.00003 -0.00000 0.00000 -1.79037 0.02037 -0.01479 0.01244 0.04737 0.81481 -0.14411 20.85287 -1.32706 -0.47279 1.15957 -0.09165 0.07077 0.02344 -0.07481 0.04914 0.09663 0.02335 -19.64451 117.63535 18.63198 271.56892 -22.33374 -33.26484 3.36088 7.09361 -2.12035 7.78422 -0.00881 -0.03424 2.17859 0.05509 -0.02342 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2.15767 2.18453 2.19312 2.20842 2.21558 2.22009 2.24062 2.24908 2.26585 2.26896 2.28059 2.30380 2.33116 2.33606 2.37679 2.38245 2.39438 2.40147 2.40812 2.41990 2.42423 2.42928 2.44128 2.45314 2.46197 2.47471 2.48718 2.50694 2.51178 2.51570 2.54180 2.55463 2.57717 2.60504 2.63409 2.65828 2.67064 2.71786 2.72385 2.73838 2.74091 2.75081 2.77179 2.78093 2.80176 2.81365 2.82823 2.83835 2.85205 2.85524 2.87575 2.88742 2.89619 2.91036 2.94816 2.96565 2.97981 2.99230 2.99901 3.00629 3.01750 3.02135 3.04101 3.05888 3.07563 3.11737 3.13638 3.17200 3.19687 3.23207 3.23505 3.24801 3.34778 3.44395 3.46883 3.48003 3.58925 3.64442 3.72772 2-A. -2.02942777e+00 1.63458366e+00 9.96054780e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1583 4.1547 2.5317 7.0908 -101.7465 -102.1318 -102.8741 -4.6895 4.4060 -2.5509 0.5043 0.1190 -0.6233 -4.6895 4.4060 -2.5509 -76.9851 19.1785 17.3142 -25.4300 7.5669 -2.0112 -28.0105 21.2427 8.4431 0.0410 -3906.3761 -1446.7901 -764.1876 36.8467 74.2481 -35.1029 3.6121 40.8672 14.8563 -854.2313 -854.1688 -357.3509 -38.8549 -2.1920 -11.6088 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -754.2762315 0.753876 0. 0.750011 7.842E-9 2.769E-6 1.4012638,-1.4461984,0.0449346,-1.6494482,4.460621,-1.420874 C01 [X(C14H20B1N2O1)] -1.7401574 2.1689188 0.2240747 0.000001911 0.000003505 -0.000002941 0.000000105 0.000003757 0.000002859 -0.000003231 0.000002951 0.000002501 0.000002203 0.000002897 0.000001151 0.000002419 0.000000473 0.000001322 0.000007818 -0.000010229 -0.000000035 0.000005941 0.000000773 -0.000001192 -0.000006020 0.000001593 0.000007663 0.000000399 0.000000329 -0.000000198 0.000002531 0.000000883 -0.000003775 0.000002245 0.000000373 -0.000000262 -0.000002970 0.000000333 0.000000070 -0.000002770 0.000000289 0.000000914 0.000000945 0.000000656 0.000000510 0.000002442 -0.000000734 -0.000001332 -0.000001599 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AuxInfo=1/0/N:31,35,25,17,13,15,11,12,19,3,2,22,10,1,8,6,7,24/E:(1,2)(5,6)(7,8)(10,11)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:38nC3C3C3HHNNB4HC3C3C3C3HC3HC3HCHHC3HOCHHHHHCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;s8;s19;s19;s19;s22;s22;s24;s25;s25;s25;s15;s17;s6;s31;s31;s31;s7;s35;s35;s35;/rC:-.6934,.6984,-.3346;-1.9948,2.4145,-.9607;-1.1767,2.86,.0261;-2.7616,2.9275,-1.5332;-1.0883,3.8379,.4895;-.3838,1.7935,.3913;-1.6793,1.0877,-1.168;-.0522,-.789,-.1919;-.5545,-1.462,-1.0902;1.5559,-.7036,-.4423;2.088,.0862,-1.4786;2.4863,-1.4142,.3335;3.4572,.1717,-1.7258;1.4048,.6558,-2.1197;3.8609,-1.3439,.0952;2.1303,-2.0484,1.1507;4.3553,-.5462,-.9349;3.8277,.799,-2.5413;-.4779,-1.4016,1.2823;-.3741,-2.5069,1.2237;.2316,-1.093,2.0718;-1.8337,-1.0293,1.7559;-2.155,-1.1911,2.7978;-2.8465,-1.0804,.8413;-4.0926,-.6463,1.301;-4.0638,.4158,1.6067;-4.8141,-.7632,.4807;-4.4407,-1.2457,2.163;4.5513,-1.9164,.7207;5.4301,-.4855,-1.1225;.579,1.8096,1.4773;.1173,1.409,2.3903;1.4419,1.1895,1.207;.9088,2.8416,1.6487;-2.3577,.2108,-2.1078;-2.7673,-.6476,-1.5623;-3.1649,.7766,-2.5891;-1.6556,-.1494,-2.8695; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 108 C1[X(C14H20BN2O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.97359999999998 AuxInfo=1/0/N:31,35,25,17,13,15,11,12,19,3,2,22,10,1,8,6,7,24/E:(1,2)(5,6)(7,8)(10,11)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:38nC3C3C3HHNNB4HC3C3C3C3HC3HC3HCHHC3HOCHHHHHCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;s8;s19;s19;s19;s22;s22;s24;s25;s25;s25;s15;s17;s6;s31;s31;s31;s7;s35;s35;s35;/rC:-.6934,.6984,-.3346;-1.9948,2.4145,-.9607;-1.1767,2.86,.0261;-2.7616,2.9275,-1.5332;-1.0883,3.8379,.4895;-.3838,1.7935,.3913;-1.6793,1.0877,-1.168;-.0522,-.789,-.1919;-.5545,-1.462,-1.0902;1.5559,-.7036,-.4423;2.088,.0862,-1.4786;2.4863,-1.4142,.3335;3.4572,.1717,-1.7258;1.4048,.6558,-2.1197;3.8609,-1.3439,.0952;2.1303,-2.0484,1.1507;4.3553,-.5462,-.9349;3.8277,.799,-2.5413;-.4779,-1.4016,1.2823;-.3741,-2.5069,1.2237;.2316,-1.093,2.0718;-1.8337,-1.0293,1.7559;-2.155,-1.1911,2.7978;-2.8465,-1.0804,.8413;-4.0926,-.6463,1.301;-4.0638,.4158,1.6067;-4.8141,-.7632,.4807;-4.4407,-1.2457,2.163;4.5513,-1.9164,.7207;5.4301,-.4855,-1.1225;.579,1.8096,1.4773;.1173,1.409,2.3903;1.4419,1.1895,1.207;.9088,2.8416,1.6487;-2.3577,.2108,-2.1078;-2.7673,-.6476,-1.5623;-3.1649,.7766,-2.5891;-1.6556,-.1494,-2.8695; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 12 12 1 1 14 14 11 1 12 12 12 12 1 12 1 12 1 12 1 1 12 1 16 12 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 3 1 0 0 0 0 1 0 1 0 1 0 1 1 0 1 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "48_OMe_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 6 7 8 8 8 10 10 11 11 12 12 13 13 15 15 17 19 19 19 22 22 24 25 25 25 31 31 31 35 35 35 6 7 8 3 4 7 5 6 31 35 9 10 19 11 12 13 14 15 16 17 18 17 29 30 20 21 22 23 24 25 26 27 28 32 33 34 36 37 38 1.3498 1.3484 1.626 1.357 1.0857 1.3795 1.0858 1.3782 1.4514 1.4535 1.2297 1.6298 1.6522 1.4074 1.4045 1.3939 1.0965 1.3968 1.094 1.3955 1.0936 1.3935 1.0935 1.0928 1.1116 1.1055 1.4836 1.1022 1.3656 1.3974 1.1056 1.0987 1.1061 1.0988 1.0965 1.0968 1.0965 1.097 1.0967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 1 1 1 9 9 10 8 8 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 8 8 8 20 20 21 19 19 23 22 24 24 24 26 26 27 6 6 6 32 32 33 7 7 7 36 36 37 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 24 25 25 25 25 25 25 31 31 31 31 31 31 35 35 35 35 35 35 7 8 8 4 7 7 5 6 6 3 31 31 2 35 35 9 10 19 10 19 19 11 12 12 13 14 14 15 16 16 17 18 18 17 29 29 15 30 30 20 21 22 21 22 22 23 24 24 25 26 27 28 27 28 28 32 33 34 33 34 34 36 37 38 37 38 38 105.4144 127.1943 127.352 130.849 106.6857 122.4626 130.9287 106.5879 122.4817 110.6937 124.3002 124.8396 110.6156 124.5231 124.7984 105.9867 109.1269 108.415 108.6345 110.0958 114.2552 121.0365 122.8395 116.1179 122.4331 119.1079 118.4588 122.1528 119.3609 118.4859 120.0063 120.0146 119.9789 120.2689 119.8224 119.9087 119.0195 120.4722 120.5081 107.3151 111.6137 115.2965 104.7847 110.589 106.7661 122.0943 117.0343 114.2944 115.4293 111.4789 107.8735 111.6277 109.0127 108.2652 108.5136 109.8139 109.3462 109.0778 109.2266 109.851 109.5111 108.9652 108.4224 110.3957 110.3116 109.1167 109.6196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 8 8 6 6 8 8 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 2 2 2 1 1 9 9 19 19 1 1 1 9 9 9 10 10 10 8 8 12 12 8 8 11 11 10 10 14 14 10 10 16 16 11 11 18 18 12 12 29 29 8 8 20 20 21 21 19 23 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 19 19 22 22 24 24 24 6 6 6 6 7 7 7 7 8 8 8 8 8 8 3 3 3 3 7 7 7 7 6 6 6 6 31 31 31 31 31 31 35 35 35 35 35 35 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 22 22 22 22 22 22 24 24 25 25 25 3 31 3 31 2 35 2 35 9 10 19 9 10 19 5 6 5 6 1 35 1 35 1 31 1 31 32 33 34 32 33 34 36 37 38 36 37 38 11 12 11 12 11 12 20 21 22 20 21 22 20 21 22 13 14 13 14 15 16 15 16 17 18 17 18 17 29 17 29 15 30 15 30 13 30 13 30 23 24 23 24 23 24 25 25 26 27 28 0.5391 176.0394 -177.3021 -1.8018 -0.4748 -177.706 177.362 0.1308 -176.1143 -59.2958 65.7156 6.504 123.3224 -111.6661 0.2301 -179.2946 179.6232 0.0985 0.2372 177.4591 179.6931 -3.0849 -0.4039 -175.8749 -179.9782 4.5508 -79.8923 39.9408 159.6749 94.9774 -145.1895 -25.4554 55.2094 175.2982 -64.6072 -121.6343 -1.5455 118.549 -42.3995 138.5376 72.7247 -106.3382 -163.9326 17.0045 159.3659 -86.3641 35.6713 43.8406 158.1105 -79.854 -78.7096 35.5603 157.5958 -179.4538 0.4151 -0.3306 179.5382 179.149 -0.6268 0.0432 -179.7325 0.2663 -179.9122 -179.6034 0.2181 0.3088 -179.7713 -179.9136 0.0063 0.0973 179.9437 -179.7242 0.1221 -0.3763 179.7774 179.7039 -0.1425 -166.8651 43.2245 71.1836 -78.7268 -42.262 167.8276 -176.2931 31.482 61.7568 -178.5909 -59.4632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00104 0.00166 0.00173 0.00226 0.00376 0.00466 0.00632 0.00726 0.01008 0.01080 0.01196 0.01312 0.01434 0.01715 0.01783 0.01837 0.01958 0.02236 0.02517 0.02549 0.02656 0.02891 0.03093 0.03361 0.03694 0.04103 0.04224 0.04570 0.04825 0.05016 0.05891 0.05948 0.06090 0.06166 0.06629 0.08586 0.08658 0.09950 0.10195 0.10579 0.10944 0.11537 0.11888 0.12027 0.12171 0.12772 0.13185 0.13529 0.13622 0.13832 0.14815 0.15672 0.17063 0.17791 0.17891 0.18192 0.18288 0.18552 0.18680 0.18822 0.18897 0.19261 0.19370 0.19647 0.20572 0.22184 0.22451 0.22632 0.23726 0.24555 0.27157 0.28891 0.29127 0.31340 0.31874 0.32786 0.32927 0.33160 0.33859 0.34435 0.34783 0.35032 0.35227 0.35270 0.35284 0.35343 0.35515 0.35661 0.35981 0.36074 0.36191 0.36346 0.37164 0.38238 0.38360 0.38735 0.42088 0.42214 0.42569 0.43459 0.44903 0.46048 0.47994 0.48465 0.48747 0.50686 0.52191 0.60069 Angle between quadratic step and forces= 67.60 degrees. 1 2 0.00049717 0.00000025 0.00000023 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.55079 2.54809 3.07261 2.56440 2.05175 2.60681 2.05184 2.60449 2.74274 2.74663 2.32384 3.07978 3.12212 2.65968 2.65406 2.63413 2.07203 2.63963 2.06728 2.63709 2.06653 2.63334 2.06642 2.06502 2.10071 2.08904 2.80351 2.08294 2.58060 2.64076 2.08924 2.07621 2.09021 2.07640 2.07214 2.07271 2.07215 2.07308 2.07246 1.83983 2.21996 2.22271 2.28375 1.86202 2.13737 2.28514 1.86031 2.13771 1.93197 2.16945 2.17886 1.93061 2.17334 2.17814 1.84982 1.90462 1.89220 1.89603 1.92153 1.99413 2.11249 2.14395 2.02664 2.13686 2.07883 2.06750 2.13197 2.08324 2.06797 2.09450 2.09465 2.09403 2.09909 2.09130 2.09280 2.07728 2.10264 2.10326 1.87300 1.94803 2.01230 1.82884 1.93014 1.86342 2.13095 2.04263 1.99481 2.01462 1.94567 1.88275 1.94827 1.90263 1.88958 1.89392 1.91661 1.90845 1.90377 1.90636 1.91726 1.91133 1.90180 1.89233 1.92677 1.92530 1.90445 1.91322 0.00941 3.07247 -3.09451 -0.03145 -0.00829 -3.10155 3.09555 0.00228 -3.07377 -1.03491 1.14695 0.11352 2.15238 -1.94894 0.00402 -3.12928 3.13502 0.00172 0.00414 3.09725 3.13624 -0.05384 -0.00705 -3.06960 -3.14121 0.07943 -1.39438 0.69710 2.78685 1.65767 -2.53404 -0.44428 0.96359 3.05953 -1.12761 -2.12292 -0.02697 2.06907 -0.74001 2.41794 1.26929 -1.85595 -2.86116 0.29678 2.78146 -1.50734 0.62258 0.76516 2.75955 -1.39372 -1.37374 0.62064 2.75057 -3.13206 0.00725 -0.00577 3.13353 3.12674 -0.01094 0.00075 -3.13692 0.00465 -3.14006 -3.13467 0.00381 0.00539 -3.13760 -3.14008 0.00011 0.00170 3.14061 -3.13678 0.00213 -0.00657 3.13771 3.13642 -0.00249 -2.91235 0.75441 1.24239 -1.37404 -0.73761 2.92914 -3.07689 0.54946 1.07786 -3.11700 -1.03783 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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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AuxInfo=1/0/N:31,35,25,17,13,15,11,12,19,3,2,22,10,1,8,6,7,24/E:(1,2)(5,6)(7,8)(10,11)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:38nC3C3C3HHNNB4HC3C3C3C3HC3HC3HCHHC3HOCHHHHHCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;s8;s19;s19;s19;s22;s22;s24;s25;s25;s25;s15;s17;s6;s31;s31;s31;s7;s35;s35;s35;/rC:-.6343,.6162,-.0419;-2.0448,2.3543,.1018;-1.4525,2.2065,1.3138;-2.7781,3.0749,-.2471;-1.5673,2.7696,2.235;-.5879,1.1391,1.2017;-1.5262,1.371,-.7149;.1719,-.6842,-.5921;-.0939,-.7656,-1.79;1.7732,-.4277,-.4303;2.3448,.8175,-.7521;2.6626,-1.4203,.0126;3.7115,1.0653,-.6354;1.696,1.6256,-1.1103;4.0353,-1.19,.1294;2.2756,-2.4099,.2729;4.568,.0573,-.1906;4.1134,2.0486,-.8951;-.3855,-2.0196,.2051;-.1265,-2.9063,-.4134;.1486,-2.1761,1.1603;-1.8349,-2.0098,.5219;-2.2852,-2.7281,1.2263;-2.6816,-1.5785,-.4588;-4.0299,-1.5063,-.0985;-4.1905,-.7878,.7264;-4.5968,-1.1732,-.9787;-4.4204,-2.4913,.2188;4.6938,-1.9918,.4748;5.6408,.2429,-.0971;.1887,.5828,2.2944;-.3476,-.2679,2.7372;1.158,.2397,1.9134;.3472,1.3589,3.0531;-1.9308,1.1372,-2.0912;-2.2991,.1086,-2.1846;-2.7246,1.8504,-2.3451;-1.0797,1.2768,-2.7687; 0.6806739 0.2925330 0.2547659 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= 370 370 370 370 370 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -754.276231548188 -754.276231548 1 0.7539 7.458600421998e+02 -4.398886503115e+03 1.573737964936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572580802 LenY= 1572443461 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. 0.7539 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11458 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.75D-14 1.00D-09 XBig12= 1.78D+02 3.57D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.75D-14 1.00D-09 XBig12= 1.62D+01 5.02D-01. 114 vectors produced by pass 2 Test12= 3.75D-14 1.00D-09 XBig12= 3.21D-01 5.34D-02. 114 vectors produced by pass 3 Test12= 3.75D-14 1.00D-09 XBig12= 4.02D-03 5.83D-03. 114 vectors produced by pass 4 Test12= 3.75D-14 1.00D-09 XBig12= 3.49D-05 4.99D-04. 114 vectors produced by pass 5 Test12= 3.75D-14 1.00D-09 XBig12= 3.05D-07 7.26D-05. 112 vectors produced by pass 6 Test12= 3.75D-14 1.00D-09 XBig12= 3.54D-09 4.84D-06. 56 vectors produced by pass 7 Test12= 3.75D-14 1.00D-09 XBig12= 2.75D-11 3.65D-07. 4 vectors produced by pass 8 Test12= 3.75D-14 1.00D-09 XBig12= 2.51D-13 3.77D-08. 3 vectors produced by pass 9 Test12= 3.75D-14 1.00D-09 XBig12= 2.97D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 859 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.35 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -754.2762315 0.753876 0. 0.750011 3.641E-9 2.771E-6 0.3226498 0.3411138 -753.9351177 -753.9341735 -754.002061 1.4012687,-1.4462053,0.0449366,-1.6494431,4.4606201,-1.4208776 C01 [X(C14H20B1N2O1)] -1.7401581 2.1689197 0.2240715 0.2758687 -0.0309941 0.1649404 -0.0814947 0.3443212 0.0230544 0.219334 -0.0079466 0.2679373 -0.1228651 -0.0416656 -0.0198712 0.1248994 0.171135 0.1945019 0.0308061 0.06348 -0.0285655 0.063532 -0.0495285 0.1458926 -0.1666376 -0.0128884 -0.131589 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AuxInfo=1/0/N:31,35,25,17,13,15,11,12,19,3,2,22,10,1,8,6,7,24/E:(1,2)(5,6)(7,8)(10,11)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:38nC3C3C3HHNNB4HC3C3C3C3HC3HC3HCHHC3HOCHHHHHCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;s8;s19;s19;s19;s22;s22;s24;s25;s25;s25;s15;s17;s6;s31;s31;s31;s7;s35;s35;s35;/rC:-.6934,.6984,-.3346;-1.9948,2.4145,-.9607;-1.1767,2.86,.0261;-2.7616,2.9275,-1.5332;-1.0883,3.8379,.4895;-.3838,1.7935,.3913;-1.6793,1.0877,-1.168;-.0522,-.789,-.1919;-.5545,-1.462,-1.0902;1.5559,-.7036,-.4423;2.088,.0862,-1.4786;2.4863,-1.4142,.3335;3.4572,.1717,-1.7258;1.4048,.6558,-2.1197;3.8609,-1.3439,.0952;2.1303,-2.0484,1.1507;4.3553,-.5462,-.9349;3.8277,.799,-2.5413;-.4779,-1.4016,1.2823;-.3741,-2.5069,1.2237;.2316,-1.093,2.0718;-1.8337,-1.0293,1.7559;-2.155,-1.1911,2.7978;-2.8465,-1.0804,.8413;-4.0926,-.6463,1.301;-4.0638,.4158,1.6067;-4.8141,-.7632,.4807;-4.4407,-1.2457,2.163;4.5513,-1.9164,.7207;5.4301,-.4855,-1.1225;.579,1.8096,1.4773;.1173,1.409,2.3903;1.4419,1.1895,1.207;.9088,2.8416,1.6487;-2.3577,.2108,-2.1078;-2.7673,-.6476,-1.5623;-3.1649,.7766,-2.5891;-1.6556,-.1494,-2.8695; Gaussian 16 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C14H20BN2O)] 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 0 222.97359999999998 AuxInfo=1/0/N:31,35,25,17,13,15,11,12,19,3,2,22,10,1,8,6,7,24/E:(1,2)(5,6)(7,8)(10,11)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:38nC3C3C3HHNNB4HC3C3C3C3HC3HC3HCHHC3HOCHHHHHCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;s8;s19;s19;s19;s22;s22;s24;s25;s25;s25;s15;s17;s6;s31;s31;s31;s7;s35;s35;s35;/rC:-.6934,.6984,-.3346;-1.9948,2.4145,-.9607;-1.1767,2.86,.0261;-2.7616,2.9275,-1.5332;-1.0883,3.8379,.4895;-.3838,1.7935,.3913;-1.6793,1.0877,-1.168;-.0522,-.789,-.1919;-.5545,-1.462,-1.0902;1.5559,-.7036,-.4423;2.088,.0862,-1.4786;2.4863,-1.4142,.3335;3.4572,.1717,-1.7258;1.4048,.6558,-2.1197;3.8609,-1.3439,.0952;2.1303,-2.0484,1.1507;4.3553,-.5462,-.9349;3.8277,.799,-2.5413;-.4779,-1.4016,1.2823;-.3741,-2.5069,1.2237;.2316,-1.093,2.0718;-1.8337,-1.0293,1.7559;-2.155,-1.1911,2.7978;-2.8465,-1.0804,.8413;-4.0926,-.6463,1.301;-4.0638,.4158,1.6067;-4.8141,-.7632,.4807;-4.4407,-1.2457,2.163;4.5513,-1.9164,.7207;5.4301,-.4855,-1.1225;.579,1.8096,1.4773;.1173,1.409,2.3903;1.4419,1.1895,1.207;.9088,2.8416,1.6487;-2.3577,.2108,-2.1078;-2.7673,-.6476,-1.5623;-3.1649,.7766,-2.5891;-1.6556,-.1494,-2.8695; chk=48_OMe_p.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 12 12 1 1 14 14 11 1 12 12 12 12 1 12 1 12 1 12 1 1 12 1 16 12 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 3 1 0 0 0 0 1 0 1 0 1 0 1 1 0 1 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "48_OMe_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 948 A 838 A 838 1258 948 66 65 1325.0449800067 38 38 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0327155761 0.000000 2.242970 0.000000 2.244182 1.357020 0.000000 3.268511 1.085739 2.224343 0.000000 3.269861 2.225080 1.085785 2.778489 0.000000 1.349821 2.192924 1.378234 3.262428 2.164661 0.000000 1.348390 1.379464 2.195309 2.165541 3.265002 2.146560 0.000000 1.625956 3.824567 3.824557 4.790848 4.790235 2.668199 2.668748 0.000000 2.292885 4.137431 4.506960 4.933032 5.556030 3.580784 2.787834 1.229723 0.000000 2.652615 4.753842 4.515042 5.745929 5.337178 3.269960 3.768543 1.629752 2.334326 0.000000 3.069142 4.728506 4.540510 5.620903 5.295084 3.538524 3.910497 2.646179 3.087217 1.407443 0.000000 3.875545 6.034466 5.637469 7.062269 6.355097 4.304672 5.085908 2.666670 3.358015 1.404466 2.386165 0.000000 4.409064 5.944736 5.636363 6.804751 6.245811 4.676025 5.247229 3.948622 4.377996 2.455252 1.393920 2.774593 0.000000 2.755124 3.999211 4.015821 4.781556 4.811389 3.286098 3.256338 2.815463 3.063309 2.164384 1.096470 3.387195 2.145204 0.000000 5.009673 7.037745 6.561611 8.046963 7.176450 5.286606 6.180758 3.962653 4.573303 2.451881 2.768601 1.396831 2.403315 3.864848 0.000000 4.209938 6.433632 6.024364 7.476143 6.741296 4.653721 5.451966 2.855115 3.545930 2.162387 3.386974 1.093958 3.868283 4.305174 2.146041 0.000000 5.234313 7.006430 6.567205 7.941921 7.133169 5.449003 6.256170 4.476254 4.996894 2.846708 2.415773 2.419766 1.395487 3.399102 1.393502 3.399560 0.000000 5.031874 6.245792 5.990220 6.997538 6.525925 5.227389 5.682973 4.805759 5.140236 3.438700 2.159607 3.868101 1.093562 2.463502 3.397674 4.961836 2.160634 0.000000 2.659050 4.679158 4.497532 5.646493 5.334232 3.318352 3.693727 1.652153 2.374441 2.756438 4.052195 3.112441 5.197011 4.398985 4.498674 2.690427 5.385875 6.164501 0.000000 3.578244 5.623016 5.557151 6.544682 6.426955 4.380199 4.510517 2.249139 2.545304 3.122902 4.482061 3.188826 5.527495 4.934123 4.534468 2.547047 5.556171 6.539087 1.111649 0.000000 3.139319 5.143503 4.668486 6.174098 5.344174 3.396291 4.347780 2.301559 3.279068 2.868124 4.176416 2.865077 5.140591 4.690800 4.140275 2.316489 5.132662 6.147566 1.105471 1.756425 0.000000 2.942010 4.389291 4.307097 5.228339 5.084272 3.454382 3.613145 2.650513 3.150165 4.053089 5.204447 4.564410 6.446535 5.324254 5.940126 4.137337 6.765872 7.338941 1.483552 2.143970 2.090256 0.000000 3.939321 5.210795 5.005127 6.007351 5.635384 4.223304 4.598558 3.677140 4.213198 4.950396 6.158095 5.259660 7.335950 6.345451 6.596813 4.670217 7.532077 8.261888 2.270134 2.716656 2.496452 1.102242 0.000000 3.030277 4.023294 4.356582 4.659250 5.234998 3.811383 3.178090 2.993358 3.021425 4.601147 5.576022 5.367309 6.920514 5.463970 6.753862 5.079415 7.436742 7.714831 2.430524 2.879846 3.314920 1.365596 2.078067 0.000000 4.004791 4.345636 4.735233 4.751440 5.458281 4.531629 3.863552 4.309783 4.347572 5.911742 6.816411 6.693933 8.174988 6.604427 8.074614 6.380673 8.739369 8.920996 3.692809 4.158750 4.415037 2.335921 2.508335 1.397431 0.000000 3.899780 3.855769 4.099761 4.226479 4.670409 4.113118 3.719719 4.558440 4.807726 6.085450 6.890045 6.919122 8.229838 6.621871 8.257242 6.681810 8.846809 8.923486 4.033191 4.722553 4.576373 2.661608 2.764886 2.075218 1.105581 0.000000 4.447644 4.485956 5.154151 4.678645 5.920486 5.115903 3.996413 4.809261 4.593490 6.436857 7.224963 7.330920 8.611459 6.888437 8.702980 7.094025 9.280566 9.287324 4.455611 4.827656 5.300898 3.252685 3.552899 2.025429 1.098685 1.794673 0.000000 4.905060 5.397859 5.663687 5.822093 6.315289 5.369741 4.915846 5.001241 5.072634 6.560509 7.593344 7.166486 8.916693 7.491756 8.555763 6.696705 9.351715 9.730212 4.062383 4.359966 4.675623 2.647425 2.372843 2.077417 1.106093 1.792285 1.789499 0.000000 5.954590 8.027179 7.490423 9.056585 8.060465 6.182793 7.170209 4.826587 5.436480 3.434486 3.862045 2.160117 3.397467 4.958324 1.093500 2.462432 2.158049 4.305584 5.086598 4.986086 4.600341 6.528871 7.057892 7.445799 8.755984 8.969048 9.439194 9.131520 0.000000 6.286419 7.972796 7.494066 8.883733 7.986246 6.425463 7.281488 5.568998 6.063855 3.939466 3.409262 3.412952 2.165215 4.301164 2.163807 4.301052 1.092759 2.496087 6.444165 6.578727 6.131669 7.832208 8.567372 8.527116 9.827603 9.919426 10.372631 10.430921 2.493501 0.000000 2.477217 3.596377 2.508308 4.633760 2.805262 1.451393 3.552216 3.152358 4.310478 3.309893 3.739630 3.916546 4.607239 3.866752 4.756690 4.171027 5.062537 5.265415 3.386340 4.427733 2.983212 3.736075 4.268799 4.526637 5.280755 4.849193 6.057877 5.916262 5.498662 5.963238 0.000000 2.930374 4.086704 3.060962 5.097781 3.311555 2.096427 3.999017 3.395201 4.561518 3.815244 4.538963 4.220554 5.443174 4.750297 5.182730 4.188319 5.730676 6.201620 3.079195 4.115338 2.524764 3.186525 3.476991 4.168947 4.809749 4.368242 5.716921 5.279561 5.788462 6.644946 1.098783 0.000000 2.678990 4.243888 3.322991 5.310229 3.732443 2.088867 3.923335 2.846663 4.036454 2.513282 2.974387 2.938156 3.701099 3.369420 3.674980 3.310689 4.010970 4.460244 3.225736 4.118395 2.724456 3.994250 4.597342 4.865835 5.831820 5.574160 6.593813 6.438091 4.421673 4.913004 1.096529 1.789755 0.000000 3.330691 3.927092 2.642412 4.858306 2.514906 2.085720 4.208040 4.182362 5.306906 4.166408 4.331593 4.725448 5.000969 4.384580 5.352251 5.064741 5.480008 5.499824 4.479056 5.516529 4.014798 4.745151 5.193216 5.489594 6.107367 5.532848 6.863658 6.751819 6.063628 6.260309 1.096829 1.796901 1.791310 0.000000 2.480341 2.510758 3.600912 2.806023 4.638272 3.556228 1.453453 3.160032 2.661797 4.350461 4.491718 5.662638 5.827516 3.788681 6.777975 5.988628 6.856546 6.228379 4.198349 4.734956 5.086626 4.091595 5.106067 3.256321 3.919853 4.092792 3.699141 4.969953 7.762702 7.880655 4.902371 5.272027 5.136402 5.630459 0.000000 2.760505 3.214895 4.166153 3.575274 5.210533 3.931538 2.085865 3.044659 2.404658 4.466326 4.911186 5.637621 6.280314 4.406355 6.867688 5.771377 7.150871 6.822429 3.728442 4.116580 4.732720 3.468137 4.436325 2.443541 3.155206 3.585343 2.894287 4.127429 7.770704 8.210783 5.145393 5.307893 5.362987 5.999906 1.096533 0.000000 3.346335 2.589183 3.890143 2.429850 4.812736 4.201427 2.079368 4.229339 3.751319 5.393215 5.413280 6.728956 6.705518 4.595366 7.814388 7.071517 7.812804 6.992862 5.191574 5.753963 6.062713 4.890111 5.823335 3.913803 4.244845 4.306205 3.809838 5.319779 8.817480 8.810136 5.623167 5.997319 5.983665 6.230460 1.097029 1.800275 0.000000 2.840882 3.214411 4.203628 3.532197 5.244420 4.003169 2.103879 3.185885 2.470069 4.063589 4.000628 5.386574 5.249011 3.252181 6.375598 5.839625 6.327000 5.574438 4.493569 4.894342 5.372954 4.711733 5.783846 4.006851 4.855855 5.114236 4.645099 5.855275 7.384979 7.305631 5.265553 5.765196 5.291992 5.994698 1.096701 1.786842 1.792811 0.000000 C14H20BN2O(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 0 222.97359999999998 AuxInfo=1/0/N:31,35,25,17,13,15,11,12,19,3,2,22,10,1,8,6,7,24/E:(1,2)(5,6)(7,8)(10,11)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:38nC3C3C3HHNNB4HC3C3C3C3HC3HC3HCHHC3HOCHHHHHCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;s8;s19;s19;s19;s22;s22;s24;s25;s25;s25;s15;s17;s6;s31;s31;s31;s7;s35;s35;s35;/rC:-.6343,.6162,-.0419;-2.0448,2.3543,.1018;-1.4525,2.2065,1.3138;-2.7781,3.0749,-.2471;-1.5673,2.7696,2.235;-.5879,1.1391,1.2017;-1.5262,1.371,-.7149;.1719,-.6842,-.5921;-.0939,-.7656,-1.79;1.7732,-.4277,-.4303;2.3448,.8175,-.7521;2.6626,-1.4203,.0126;3.7115,1.0653,-.6354;1.696,1.6256,-1.1103;4.0353,-1.19,.1294;2.2756,-2.4099,.2729;4.568,.0573,-.1906;4.1134,2.0486,-.8951;-.3855,-2.0196,.2051;-.1265,-2.9063,-.4134;.1486,-2.1761,1.1603;-1.8349,-2.0098,.5219;-2.2852,-2.7281,1.2263;-2.6816,-1.5785,-.4588;-4.0299,-1.5063,-.0985;-4.1905,-.7878,.7264;-4.5968,-1.1732,-.9787;-4.4204,-2.4913,.2188;4.6938,-1.9918,.4748;5.6408,.2429,-.0971;.1887,.5828,2.2944;-.3476,-.2679,2.7372;1.158,.2397,1.9134;.3472,1.3589,3.0531;-1.9308,1.1372,-2.0912;-2.2991,.1086,-2.1846;-2.7246,1.8504,-2.3451;-1.0797,1.2768,-2.7687; 0.6806739 0.2925330 0.2547659 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= 940 939 940 940 940 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -754.702372733553 -754.890940032678 -0.188567299125 -755.085941791521 -0.195001758843 -755.086200367562 -0.000258576041 -755.086258333797 -0.000057966234 -755.086267323160 -0.000008989364 -755.086267986344 -0.000000663184 -755.086268113131 -0.000000126787 -755.086268143662 -0.000000030531 -755.086268149963 -0.000000006301 -755.086268150837 -0.000000000874 -755.086268150915 -0.000000000078 -755.086268150948 -0.000000000033 -755.086268150922 0.000000000026 -755.086268151 14 0.7543 7.508389844062e+02 -4.405337419155e+03 1.574399902167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571046154 LenY= 1570146502 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. 0.7543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C H H N N B H C C C C H C H C H C H H C H O C H H H H H C H H H C H H H 13 13 13 1 1 14 14 11 1 13 13 13 13 1 13 1 13 1 13 1 1 13 1 17 13 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.00129 -0.00001 -0.00004 -0.00000 0.00002 0.00198 -0.00027 0.01122 -0.00031 -0.00034 0.00082 -0.00011 0.00007 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.01036 0.02831 0.00429 0.12249 -0.00456 0.02339 0.00318 0.00145 -0.00047 0.00157 -0.00000 -0.00001 0.00160 -0.00006 0.00001 -0.00002 -0.00011 0.00002 -0.00000 0.00000 -1.45199 -0.01282 -0.04233 -0.00261 0.08671 0.64106 -0.08638 16.09990 -1.38286 -0.37890 0.91628 -0.12924 0.08077 0.03314 -0.04755 0.04685 0.01461 0.02366 -11.64546 126.56279 19.17737 137.70578 -20.37460 -14.17665 3.57484 6.49838 -2.11764 7.00940 -0.01085 -0.02763 1.79882 -0.26321 0.02464 -0.09215 -0.12435 0.09854 -0.01320 0.01422 -0.51811 -0.00457 -0.01510 -0.00093 0.03094 0.22874 -0.03082 5.74484 -0.49344 -0.13520 0.32695 -0.04612 0.02882 0.01183 -0.01697 0.01672 0.00521 0.00844 -4.15539 45.16075 6.84296 49.13685 -7.27016 -5.05858 1.27559 2.31878 -0.75563 2.50113 -0.00387 -0.00986 0.64186 -0.09392 0.00879 -0.03288 -0.04437 0.03516 -0.00471 0.00507 -0.48433 -0.00428 -0.01412 -0.00087 0.02892 0.21383 -0.02881 5.37035 -0.46127 -0.12639 0.30564 -0.04311 0.02694 0.01105 -0.01586 0.01563 0.00487 0.00789 -3.88451 42.21680 6.39688 45.93370 -6.79624 -4.72882 1.19244 2.16763 -0.70637 2.33808 -0.00362 -0.00922 0.60002 -0.08780 0.00822 -0.03074 -0.04148 0.03287 -0.00440 0.00474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 -0.002616 -0.001794 -0.001843 -0.001004 -0.001234 -0.001450 -0.003876 0.002704 -0.000698 0.003361 0.000615 0.002480 0.000715 0.000289 0.001426 0.004015 0.000502 0.000362 0.006135 0.006630 0.015804 -0.511537 -0.041552 -0.312114 0.020129 0.011755 0.007396 0.011213 0.001073 0.000590 0.001018 -0.000389 0.002069 -0.000469 -0.002010 -0.003469 -0.001226 -0.001176 0.006665 0.003702 0.003899 0.002011 0.002129 0.006814 0.004484 -0.001014 -0.002442 -0.000861 0.000073 -0.001099 -0.000252 0.000447 -0.000737 -0.001965 -0.000668 -0.000024 0.003740 -0.003294 -0.007561 0.528881 0.024571 0.365542 -0.011490 -0.005625 -0.004341 -0.005254 -0.000528 -0.000283 0.001267 -0.001216 -0.000336 0.000663 0.001394 0.000291 0.001100 0.000494 -0.004049 -0.001909 -0.002056 -0.001007 -0.000895 -0.005364 -0.000608 -0.001690 0.003140 -0.002500 -0.000688 -0.001382 -0.000463 -0.000736 -0.000689 -0.002049 0.000166 -0.000338 -0.009876 -0.003336 -0.008243 -0.017344 0.016981 -0.053427 -0.008639 -0.006130 -0.003054 -0.005959 -0.000546 -0.000307 -0.002285 0.001605 -0.001733 -0.000193 0.000616 0.003178 0.000126 0.000682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 0.007071 0.000145 0.000798 -0.000525 0.000225 0.006811 -0.000496 0.011193 0.002175 0.002380 0.001659 0.000537 0.000768 0.001208 0.000242 -0.000334 0.000354 0.000511 -0.007371 -0.006214 -0.004432 -0.036588 0.028705 0.103093 0.003835 -0.007898 -0.003019 0.004667 -0.000018 0.000252 0.005614 0.004755 0.002736 0.001641 0.000191 -0.000153 -0.000433 0.000513 -0.002381 0.000052 0.000006 0.000127 0.000085 0.000789 0.000621 -0.010540 -0.004468 -0.001311 -0.000159 -0.000460 0.000042 -0.000660 -0.000344 0.000018 -0.000343 -0.000178 -0.009698 -0.006916 0.006470 -0.034818 -0.038826 0.053773 0.005111 -0.001320 0.005529 0.000869 0.000009 -0.000056 0.001490 0.005664 0.001628 0.001151 -0.000101 0.000344 0.000345 -0.000525 -0.004096 -0.000855 0.000804 -0.000571 0.001178 0.001600 -0.002752 -0.009687 -0.003300 -0.000622 0.000400 0.000707 -0.000029 -0.000616 -0.000098 0.000222 0.000168 -0.000138 0.006517 0.005177 -0.001619 0.720256 -0.021879 0.468468 -0.001163 0.000572 -0.000649 0.000316 0.000012 -0.000001 0.001908 0.005005 0.001313 0.001776 -0.003160 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0.9124 -0.4028 -0.004 -0.0017 0.0057 -0.154 -0.067 0.221 -0.055 -0.024 0.079 -0.051 -0.022 0.074 7 N 14 -0.12 0.7548 0.6449 0.7588 -0.3491 0.5499 0.6402 0.5553 -0.5309 -0.0111 -0.0101 0.0212 -1.895 -1.727 3.622 -0.676 -0.616 1.292 -0.632 -0.576 1.208 8 B 11 -0.2022 0.9309 0.3041 0.8347 0.0014 0.5507 -0.5122 -0.3652 0.7774 -0.004 -0.0036 0.0076 -2.13 -1.943 4.073 -0.76 -0.693 1.453 -0.711 -0.648 1.359 9 H 1 0.1658 0.111 0.9799 -0.4167 0.9085 -0.0324 0.8938 0.4029 -0.1968 -0.0028 -0.0019 0.0047 -0.375 -0.259 0.634 -0.134 -0.092 0.226 -0.125 -0.086 0.211 10 C 13 -0.5699 0.6967 -0.4357 -0.3197 0.3005 0.8986 0.757 0.6514 0.0515 -0.0015 -5.0E-4 0.002 -0.206 -0.067 0.273 -0.073 -0.024 0.097 -0.069 -0.022 0.091 11 C 13 0.1517 -0.6359 0.7567 -0.037 0.7614 0.6473 0.9877 0.1262 -0.092 -0.0021 -5.0E-4 0.0026 -0.278 -0.07 0.348 -0.099 -0.025 0.124 -0.093 -0.023 0.116 12 C 13 -0.4754 0.8559 0.2032 0.0861 -0.1846 0.979 0.8755 0.483 0.0141 -7.0E-4 -5.0E-4 0.0011 -0.092 -0.061 0.153 -0.033 -0.022 0.055 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) GINC-NODO01 NSF 2024-10-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-755.0862682 S2=0.754295 S2-1=0. S2A=0.750014 RMSD=3.016e-09 Dipole=-1.6555457,2.0867773,0.1665562 Quadrupole=1.1861687,-1.1910325,0.0048638,-1.7045267,4.693248,-1.5516502 PG=C01 [X(C14H20B1N2O1)] 0 -0.6933561861 0.6983760359 -0.3345757969 0 -1.9948095384 2.4145157258 -0.9606741204 0 -1.1766611331 2.8600198024 0.0260691919 0 -2.761577922 2.9275067405 -1.5331568013 0 -1.0882804092 3.8379479143 0.4895075209 0 -0.3837748758 1.7934963451 0.3912943315 0 -1.6792662482 1.0877217762 -1.1679702091 0 -0.0521970786 -0.7889970646 -0.191860384 0 -0.5545404584 -1.4619760339 -1.0901756378 0 1.5559358782 -0.7035711452 -0.4422623407 0 2.0880223961 0.0862125036 -1.4786122984 0 2.4863484055 -1.4141913561 0.3335439551 0 3.4571883907 0.1716979264 -1.7257745254 0 1.4047844582 0.655797774 -2.1197094372 0 3.860896257 -1.3439045314 0.0951845961 0 2.1302669357 -2.0483781345 1.1507087539 0 4.3552688358 -0.5462121496 -0.9349267376 0 3.8277180876 0.7990308531 -2.5412739387 0 -0.477949857 -1.4016199821 1.2822621142 0 -0.3741105545 -2.5068609699 1.223745838 0 0.2315879371 -1.0930209785 2.0718114221 0 -1.8336762025 -1.0293356809 1.7559045235 0 -2.154956291 -1.1911226159 2.7977982335 0 -2.8464547961 -1.0804132147 0.8412876101 0 -4.0926309436 -0.6462610716 1.3010387617 0 -4.0637886534 0.4158283423 1.6067225021 0 -4.8141224525 -0.7631583212 0.4807373741 0 -4.4406509309 -1.245749739 2.1629771722 0 4.5512771484 -1.9164433497 0.7207369762 0 5.4300897675 -0.4855095103 -1.122538945 0 0.5789709731 1.8096379951 1.4772970602 0 0.1172642682 1.4089616042 2.3903192095 0 1.4419290854 1.189474018 1.2069710562 0 0.90877955 2.841568324 1.6487023037 0 -2.3576568918 0.2108284714 -2.1078480019 0 -2.7673040846 -0.647643884 -1.562321427 0 -3.1649445046 0.7766115573 -2.589146425 0 -1.6556263119 -0.1494143364 -2.8695108199