Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 2-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 67 68 326 (5D, 7F) def2SVP 96 96 C1[X(C11H18BIN3)] C1[X(C11H18BIN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 311.85326999999995 0 2 AuxInfo=1/0/N:17,13,15,11,12,1,2,5,34,10,8,6;22,26,30,21/E:(2,3)(4,5)(6,7)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,11.4,12.4;4.3/rA:34nC3C3HHB4N4HN4HNC3C3C3HC3HC3HHHC3CHHHCHHHCHHHI/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s5s6s8;/rC:4.5482,.2626,1.4938;3.8112,-.8764,1.5147;5.545,.4397,1.8884;4.0817,-1.85,1.915;2.5657,.6971,.4907;2.5828,-.6423,.9152;1.8866,-1.3643,.6974;3.8107,1.2675,.8597;4.1581,2.2123,.7911;1.4352,1.3711,-.235;.1638,1.1203,.145;1.6867,2.1196,-1.3415;-.9087,1.7097,-.5254;.0262,.5227,1.0432;.6674,2.7013,-2.0529;2.7355,2.2186,-1.6231;-.6586,2.506,-1.6249;-1.9204,1.4981,-.1654;.8993,3.2978,-2.9348;-1.484,2.9692,-2.1683;-.819,-.0357,4.0884;-1.587,1.1958,4.4486;-.9724,1.9126,5.0182;-1.984,1.7092,3.5578;-2.4622,.9569,5.0891;-1.3159,-.9113,2.9839;-.5072,-1.5392,2.574;-2.1047,-1.6046,3.3437;-1.762,-.3252,2.164;.0949,-.634,5.1096;.6692,.1389,5.6497;-.4731,-1.1929,5.8823;.7934,-1.3539,4.6507;1.9451,1.0916,2.33; /usr/local/CompChem/Gaussian/g16/g16 Output=73_tBuI_p_3.log chk=73_tBuI_p_3.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 12 12 1 1 11 14 1 14 1 14 12 12 12 1 12 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 1.0078250 14.0030740 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 1 1 3 2 1 2 1 2 0 0 0 1 0 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 -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 1 1 1 2 2 5 5 5 5 6 6 8 10 10 11 11 12 12 13 13 14 15 15 17 21 21 21 22 22 22 26 26 26 30 30 30 2 3 8 4 6 6 8 10 34 7 34 9 11 12 13 14 15 16 17 18 29 17 19 20 22 26 30 23 24 25 27 28 29 31 32 33 1.3568 1.0867 1.3985 1.0869 1.3868 1.4052 1.4183 1.5029 1.9809 1.0264 2.327 1.0089 1.3505 1.3593 1.3954 1.0877 1.3724 1.0904 1.3804 1.0945 2.2743 1.4069 1.0897 1.0914 1.4953 1.4945 1.4954 1.1027 1.1022 1.1105 1.1028 1.1101 1.1021 1.104 1.1101 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 6 6 8 8 10 2 2 2 5 7 1 1 5 5 5 11 10 10 13 10 10 15 11 11 17 11 12 12 17 13 13 15 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 14 21 21 21 31 31 32 1 1 1 2 2 2 5 5 5 5 5 6 6 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 17 17 17 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 29 30 30 30 30 30 30 3 8 8 4 6 6 8 10 10 34 34 5 7 34 7 34 5 9 9 11 12 12 13 14 14 15 16 16 17 18 18 29 17 19 19 15 20 20 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 26 31 32 33 32 33 33 129.0105 108.8921 122.0963 128.5031 109.4378 122.0582 107.1005 125.6282 127.2658 87.3247 97.0892 107.5941 125.0211 96.0683 126.7358 117.8607 106.9707 121.4744 131.3876 119.2736 120.0539 120.363 120.6653 116.9738 122.1109 121.1913 115.9862 122.8214 119.1449 118.0842 122.7549 135.345 118.914 119.5677 121.5177 119.5458 120.2873 120.1604 119.3266 118.6117 118.2624 111.9316 111.957 111.5002 108.3855 106.332 106.4113 111.3726 111.2582 111.8872 106.6128 108.8482 106.6039 104.2807 111.8375 111.3494 111.3534 106.1461 109.3331 106.5542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 8 2 2 3 3 1 1 1 4 4 4 8 8 10 10 6 6 10 10 34 34 6 6 8 8 34 34 5 5 12 12 5 5 11 11 10 10 14 14 10 13 10 10 16 16 11 11 18 18 11 12 12 19 19 26 26 26 30 30 30 22 22 22 30 30 30 22 22 22 26 26 26 21 27 28 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 2 2 2 2 8 8 8 8 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 15 17 17 17 17 29 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 29 29 29 4 6 4 6 5 9 5 9 5 7 34 5 7 34 2 7 2 7 1 9 1 9 1 9 11 12 11 12 11 12 13 14 13 14 15 16 15 16 17 18 17 18 29 29 17 19 17 19 15 20 15 20 26 13 20 13 20 23 24 25 23 24 25 27 28 29 27 28 29 31 32 33 31 32 33 14 14 14 -1.3853 178.9603 178.9934 -0.661 0.3432 176.1451 -179.3094 -3.5075 0.7154 171.9878 -57.5944 -178.9655 -7.6931 122.7247 -0.4878 -171.5676 178.7054 7.6256 0.0958 -175.1307 -179.0802 5.6933 84.0454 -91.1811 40.9679 -132.6676 -140.001 46.3635 -47.9654 138.3991 -178.7304 6.8948 -5.1151 -179.4898 177.3672 -2.2531 3.8018 -175.8185 3.0008 -178.4109 177.0811 -4.3306 -176.8648 8.8479 -0.3853 179.8724 179.2085 -0.5337 0.3967 179.476 -178.1223 0.9569 176.5581 -1.6737 179.2458 178.0633 -1.0171 -161.0588 -39.1255 79.9669 41.2567 163.19 -77.7177 158.7172 -82.4875 36.6383 -43.5208 75.2745 -165.5997 -42.0241 76.55 -164.6811 160.0527 -81.3732 37.3957 76.6528 -46.8607 -161.5084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 343 A 326 A 568 343 1363.7457740070 34 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 128 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00112 0.00159 0.00207 0.00278 0.00347 0.00552 0.00755 0.01067 0.01264 0.01694 0.01802 0.01941 0.02118 0.02175 0.02203 0.02238 0.02284 0.02290 0.02380 0.02468 0.02634 0.02784 0.03219 0.03378 0.03875 0.05559 0.06486 0.06804 0.06954 0.07169 0.07539 0.08326 0.09970 0.11391 0.11645 0.12217 0.13915 0.14219 0.14542 0.15048 0.15564 0.15724 0.15906 0.15939 0.15981 0.16016 0.16049 0.16082 0.16203 0.16617 0.16793 0.18264 0.20036 0.20631 0.21538 0.22290 0.22587 0.23578 0.24252 0.25427 0.27176 0.29300 0.32374 0.32567 0.32624 0.32730 0.33029 0.33110 0.33371 0.33479 0.33599 0.33849 0.34075 0.34556 0.34652 0.34847 0.35059 0.35242 0.35473 0.36031 0.36396 0.37649 0.38790 0.40896 0.43435 0.45118 0.45197 0.46067 0.46568 0.49892 0.51220 0.55386 0.58822 0.62369 0.93063 -3.74235503e-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 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 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 2.54794 2.05520 2.65825 2.05612 2.64163 2.73752 2.75719 3.00296 4.88929 1.91922 6.46031 1.91033 2.53794 2.53178 2.61501 2.06071 2.62119 2.06135 2.63484 2.05962 7.81940 2.62986 2.05991 2.06311 2.82586 2.82624 2.82523 2.08443 2.08509 2.09766 2.08238 2.09822 2.08276 2.08288 2.09717 2.08111 2.24027 1.91507 2.12696 2.23783 1.91829 2.12593 1.82400 2.03109 2.04931 1.90086 1.69099 1.87456 2.09445 1.97648 2.23072 1.65024 1.86304 2.06107 2.15882 2.10593 2.07608 2.09995 2.11700 2.02566 2.14030 2.11907 2.00833 2.15569 2.07752 2.08356 2.12198 2.14164 2.07520 2.08574 2.12221 2.07717 2.10257 2.10345 2.07331 2.05842 2.08034 1.94127 1.95322 1.94328 1.90896 1.85878 1.85394 1.95154 1.94477 1.95490 1.85800 1.89001 1.85940 1.67230 1.94358 1.93957 1.95285 1.86872 1.88970 1.86547 -0.01669 -3.10719 3.07964 -0.01086 0.14960 2.67695 -3.03379 -0.50644 -0.13385 -2.88014 -0.95418 3.05497 0.30868 2.23464 0.21632 2.92214 2.50684 -1.07053 -0.22138 -2.70554 -2.50123 1.29779 1.88491 -0.59925 1.00135 -2.08720 -3.10188 0.09276 -1.08614 2.10850 -3.08862 0.07540 -0.00080 -3.11997 3.11363 -0.01423 0.02490 -3.10296 -0.02092 3.13694 3.09675 -0.02858 -1.50924 1.65511 -0.02640 3.12444 3.10028 -0.03207 0.01861 -3.12538 -3.13963 -0.00042 2.33334 0.00419 -3.13501 3.13633 -0.00287 -2.82342 -0.68238 1.38959 0.71710 2.85815 -1.35307 2.83042 -1.37576 0.70528 -0.71518 1.36183 -2.84032 -0.79995 1.28183 -2.91752 2.74223 -1.45918 0.62465 0.24475 -1.91529 2.37536 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00017 0.00013 0.00012 2.54795 2.05520 2.65824 2.05612 2.64164 2.73748 2.75710 3.00281 4.89004 1.91922 6.46082 1.91033 2.53795 2.53178 2.61502 2.06070 2.62118 2.06135 2.63483 2.05962 7.81818 2.62987 2.05991 2.06311 2.82587 2.82624 2.82523 2.08443 2.08508 2.09766 2.08237 2.09823 2.08275 2.08286 2.09718 2.08111 2.24027 1.91508 2.12695 2.23784 1.91828 2.12593 1.82405 2.03120 2.04943 1.90073 1.69087 1.87452 2.09448 1.97630 2.23074 1.65029 1.86303 2.06111 2.15886 2.10591 2.07608 2.09997 2.11698 2.02566 2.14031 2.11906 2.00832 2.15571 2.07752 2.08357 2.12198 2.14180 2.07520 2.08574 2.12221 2.07718 2.10257 2.10344 2.07333 2.05836 2.08034 1.94127 1.95324 1.94326 1.90899 1.85876 1.85394 1.95157 1.94474 1.95489 1.85800 1.89004 1.85939 1.67224 1.94357 1.93953 1.95287 1.86873 1.88971 1.86547 -0.01668 -3.10717 3.07969 -0.01081 0.14958 2.67703 -3.03377 -0.50632 -0.13392 -2.88026 -0.95435 3.05491 0.30858 2.23448 0.21638 2.92225 2.50720 -1.07012 -0.22140 -2.70567 -2.50156 1.29736 1.88474 -0.59952 1.00107 -2.08747 -3.10185 0.09279 -1.08629 2.10835 -3.08859 0.07551 -0.00077 -3.11986 3.11360 -0.01425 0.02486 -3.10298 -0.02093 3.13697 3.09666 -0.02863 -1.50963 1.65479 -0.02638 3.12445 3.10028 -0.03208 0.01859 -3.12536 -3.13968 -0.00045 2.33328 0.00420 -3.13503 3.13635 -0.00287 -2.82337 -0.68228 1.38968 0.71725 2.85834 -1.35288 2.83026 -1.37592 0.70508 -0.71544 1.36156 -2.84062 -0.79997 1.28178 -2.91757 2.74229 -1.45914 0.62469 0.24492 -1.91517 2.37548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001004 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.573595e-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 1 1 1 2 2 5 5 5 5 6 6 8 10 10 11 11 12 12 13 13 14 15 15 17 21 21 21 22 22 22 26 26 26 30 30 30 2 3 8 4 6 6 8 10 34 7 34 9 11 12 13 14 15 16 17 18 29 17 19 20 22 26 30 23 24 25 27 28 29 31 32 33 1.3483 1.0876 1.4067 1.0881 1.3979 1.4486 1.459 1.5891 2.5873 1.0156 3.4187 1.0109 1.343 1.3398 1.3838 1.0905 1.3871 1.0908 1.3943 1.0899 4.1378 1.3917 1.0901 1.0918 1.4954 1.4956 1.495 1.103 1.1034 1.11 1.1019 1.1103 1.1022 1.1022 1.1098 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 6 6 8 8 10 2 2 2 5 7 1 1 5 5 5 11 10 10 13 10 10 15 11 11 17 11 12 12 17 13 13 15 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 14 21 21 21 31 31 32 1 1 1 2 2 2 5 5 5 5 5 6 6 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 17 17 17 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 29 30 30 30 30 30 30 3 8 8 4 6 6 8 10 10 34 34 5 7 34 7 34 5 9 9 11 12 12 13 14 14 15 16 16 17 18 18 29 17 19 19 15 20 20 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 26 31 32 33 32 33 33 128.3578 109.7256 121.8655 128.2183 109.9097 121.8069 104.5076 116.3728 117.4169 108.911 96.8863 107.4044 120.0029 113.2442 127.8106 94.5516 106.7446 118.0908 123.6911 120.6606 118.9505 120.3185 121.2951 116.0619 122.6299 121.4139 115.069 123.5121 119.0333 119.3794 121.5805 122.7067 118.9003 119.5038 121.5937 119.013 120.4683 120.5186 118.7922 117.9385 119.1946 111.2263 111.9113 111.3416 109.3754 106.5001 106.223 111.815 111.4274 112.0077 106.4557 108.2898 106.5355 95.8156 111.359 111.129 111.8899 107.0699 108.2719 106.8837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 8 2 2 3 3 1 1 1 4 4 4 8 8 10 10 6 6 10 10 34 34 6 6 8 8 34 34 5 5 12 12 5 5 11 11 10 10 14 14 10 13 10 10 16 16 11 11 18 18 11 12 12 19 19 26 26 26 30 30 30 22 22 22 30 30 30 22 22 22 26 26 26 21 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 26 26 2 2 2 2 8 8 8 8 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 15 17 17 17 17 29 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 29 29 4 6 4 6 5 9 5 9 5 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0253174946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.85326999999995 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5.256313 4.297943 4.506344 2.378261 2.740953 1.387073 2.400627 3.829409 0.000000 3.583738 4.171054 4.213871 5.179436 2.602520 3.686769 4.495882 2.396646 2.530530 2.055065 3.280183 1.090821 3.826014 4.122626 2.187375 0.000000 6.303888 6.280504 7.205228 7.161192 4.347460 5.140663 5.357178 5.174623 5.482076 2.759146 2.394111 2.393015 1.394298 3.403077 1.391664 3.407572 0.000000 6.888023 6.492387 7.927045 7.227661 4.690781 5.134459 4.939926 5.938126 6.397411 3.353054 2.140712 3.827454 1.089905 2.506840 3.401925 4.913974 2.173392 0.000000 6.054024 6.431599 6.711501 7.375697 4.670995 5.657316 6.209008 4.878945 4.964606 3.354475 3.830307 2.145101 3.402550 4.917829 1.090060 2.526645 2.171277 4.326853 0.000000 7.368981 7.344349 8.249760 8.202180 5.439176 6.201654 6.371619 6.236378 6.506412 3.850887 3.389354 3.389539 2.163266 4.320796 2.161426 4.329443 1.091753 2.518695 2.517179 0.000000 5.157983 3.977917 6.087163 3.941693 4.195685 3.189861 2.213628 5.346855 6.143393 4.813589 4.419181 6.095567 5.488497 3.482385 6.958789 6.561695 6.697918 5.566818 7.997335 7.593301 0.000000 5.922160 4.912708 6.937048 5.128842 4.410857 3.816108 2.916019 5.763829 6.460174 4.623604 3.870898 5.930752 4.742674 2.810301 6.586593 6.595368 6.078705 4.602565 7.669806 6.878587 1.495382 0.000000 5.608373 4.795622 6.625441 5.201571 3.919226 3.656361 2.956312 5.272953 5.840922 4.140476 3.439807 5.463310 4.399991 2.356490 6.160365 6.117270 5.712784 4.353705 7.242760 6.554227 2.155742 1.103031 0.000000 6.198055 5.199864 7.253513 5.467260 4.516602 3.974715 3.102689 5.930419 6.671262 4.388307 3.442460 5.605898 4.078381 2.496602 6.075418 6.381042 5.421955 3.816475 7.148626 6.133363 2.164499 1.103380 1.800461 0.000000 6.936862 5.908914 7.923710 6.037642 5.474933 4.885140 3.970619 6.812095 7.471006 5.675285 4.841046 6.978828 5.586205 3.771341 7.571384 7.670445 6.960544 5.284010 8.659687 7.685913 2.162529 1.110036 1.773234 1.770306 0.000000 5.726847 4.415036 6.591005 4.104657 5.047342 3.808919 2.844999 6.099733 7.005782 5.569613 5.181478 6.733650 6.101692 4.388705 7.517368 7.180004 7.238262 6.135973 8.507274 8.067136 1.495582 2.574344 3.489076 2.754411 3.026742 0.000000 5.275292 3.927390 6.025438 3.391172 5.044303 3.657166 2.852392 5.877838 6.815106 5.763960 5.618091 6.842565 6.621565 4.943327 7.734403 7.135324 7.636179 6.802995 8.662780 8.513252 2.162388 3.494122 4.263541 3.715421 4.033598 1.101948 0.000000 6.743236 5.424262 7.568653 5.021443 6.098546 4.880927 3.910247 7.156591 8.041059 6.611899 6.129662 7.799551 6.981613 5.269671 8.541545 8.274035 8.174358 6.892312 9.545661 8.955023 2.164001 3.022029 4.028640 3.271026 3.074366 1.110332 1.772093 0.000000 6.000060 4.732255 6.916686 4.540854 5.102928 3.951281 3.023699 6.228068 7.165049 5.329112 4.815310 6.405379 5.545222 4.137848 7.026547 6.945544 6.644189 5.512927 7.995702 7.389873 2.164921 2.762783 3.715697 2.483750 3.293854 1.102150 1.786424 1.773176 0.000000 4.844026 3.772744 5.630709 3.649102 4.323802 3.381991 2.669365 5.220750 5.902145 5.329323 5.204044 6.604387 6.432109 4.295171 7.649774 6.890833 7.576120 6.637108 8.656773 8.548505 1.495046 2.562470 2.736719 3.491162 2.997095 2.579387 2.770121 3.021803 3.500408 0.000000 4.430980 3.596198 5.228977 3.745068 3.764768 3.151716 2.665578 4.630428 5.180601 4.839702 4.811027 6.108540 6.097114 3.939582 7.198855 6.362377 7.195534 6.382292 8.193013 8.196990 2.156472 2.766630 2.481728 3.720880 3.300089 3.481901 3.690015 4.035468 4.255412 1.102213 0.000000 5.870522 4.831291 6.597176 4.623528 5.373484 4.489005 3.758583 6.262592 6.887359 6.338600 6.109707 7.636971 7.280572 5.129618 8.645550 7.953263 8.489365 7.374204 9.671794 9.428151 2.159380 2.962291 3.196736 3.983887 2.984863 3.059999 3.348916 3.108717 4.056652 1.109777 1.778931 0.000000 4.419121 3.293947 5.073263 2.905226 4.429993 3.304732 2.749238 5.080029 5.803468 5.617363 5.703958 6.800114 6.978553 4.921031 7.935285 6.938686 8.014763 7.295161 8.883370 9.021236 2.162324 3.494933 3.721431 4.287796 4.000300 2.743780 2.477899 3.234689 3.717774 1.101275 1.785728 1.776041 0.000000 4.141055 4.172921 4.971529 5.032597 2.587300 3.418651 3.642758 3.357061 3.386523 3.194572 3.441722 4.189070 4.603025 3.089271 5.193797 4.450051 5.370869 5.147405 6.077280 6.355996 4.522046 4.254048 3.276364 4.724396 5.005396 5.874070 6.165037 6.685974 6.165580 4.257379 3.263429 4.960280 4.778637 0.000000 C11H18BIN3(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 0 311.85326999999995 AuxInfo=1/0/N:17,13,15,1,2,11,12,5,8,6,10;22,26,30,21;34/E:(2,3)(4,5)(6,7)(9,10);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;4.3;/rA:34nC3C3HHBNHNHNC3C3C3HC3HC3HHHC3CHHHCHHHCHHHI0/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;;/rC:.1666,-1.2256,3.0237;1.0825,-.2973,2.6814;.1709,-1.8937,3.8818;1.9967,-.0279,3.2065;-.5053,-.3062,1.0253;.6707,.3748,1.5269;1.3337,.9395,1.0043;-.9034,-1.1959,2.111;-1.4361,-2.0441,1.9742;-1.6313,.6114,.3809;-1.3469,1.4211,-.6521;-2.8565,.6118,.9231;-2.3011,2.271,-1.1832;-.3352,1.3492,-1.0528;-3.8684,1.4175,.4224;-2.9826,-.0505,1.7807;-3.5879,2.2635,-.6464;-2.0351,2.9181,-2.0189;-4.8583,1.3812,.8774;-4.3629,2.9135,-1.0572;3.0552,1.4952,-.2715;2.3948,1.7451,-1.5896;1.8056,.8705,-1.9133;1.7433,2.6352,-1.5616;3.1434,1.9337,-2.3873;3.5441,2.6645,.5224;3.7158,2.3997,1.5782;4.5118,3.0439,.132;2.8388,3.5107,.4884;3.6615,.149,-.0358;2.981,-.6586,-.3514;4.6015,.0271,-.613;3.9146,-.0074,1.0245;-.0158,-1.7233,-1.0833; 0.3635482 0.2778023 0.2437974 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 343 343 343 343 343 MxSgAt= 34 MxSgA2= 34. 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 342 342 342 342 342 MxSgAt= 34 MxSgA2= 34. 1 1.3612 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 C C H H B N H N H N C C C H C H C H H H C C H H H C H H H C H H H I 13 13 1 1 11 14 1 14 1 14 13 13 13 1 13 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.00681 0.00409 -0.00015 -0.00023 0.00986 -0.15071 0.00167 -0.10178 0.00266 -0.00942 0.04328 0.02870 -0.03639 -0.00427 -0.03249 -0.00306 0.06102 0.00138 0.00103 -0.00524 0.22857 -0.03929 0.00587 0.00508 0.02355 -0.03995 0.00625 0.02246 0.00432 -0.04014 0.00606 0.02252 0.00453 -0.00009 7.65239 4.59747 -0.68380 -1.03421 14.14572 -48.69459 7.44446 -32.88664 11.89347 -3.04365 48.65861 32.26369 -40.91158 -19.10030 -36.52125 -13.68501 68.60216 6.18450 4.60993 -23.40078 256.95373 -44.17133 26.24076 22.69886 105.27952 -44.91669 27.93520 100.40406 19.32586 -45.12329 27.10351 100.64595 20.27065 -0.08117 2.73056 1.64049 -0.24400 -0.36903 5.04754 -17.37544 2.65637 -11.73477 4.24389 -1.08605 17.36260 11.51249 -14.59827 -6.81546 -13.03169 -4.88315 24.47896 2.20678 1.64494 -8.34998 91.68748 -15.76143 9.36336 8.09952 37.56635 -16.02739 9.96797 35.82667 6.89595 -16.10111 9.67121 35.91298 7.23307 -0.02896 2.55256 1.53355 -0.22809 -0.34498 4.71850 -16.24277 2.48320 -10.96980 3.96724 -1.01525 16.23076 10.76201 -13.64663 -6.37117 -12.18218 -4.56483 22.88322 2.06293 1.53771 -7.80566 85.71054 -14.73397 8.75298 7.57152 35.11747 -14.98260 9.31818 33.49119 6.44641 -15.05151 9.04076 33.57188 6.76156 -0.02707 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 0.002533 0.000900 0.001508 0.000687 -0.002757 0.009815 0.009772 -0.248716 -0.004228 -0.171323 -0.111764 -0.103141 0.047521 0.029286 0.034719 -0.004267 -0.154541 0.002878 -0.000876 -0.018392 0.622119 -0.005839 -0.006677 -0.005738 -0.001906 -0.006112 -0.002296 -0.005055 0.002205 0.001219 -0.004369 0.006851 -0.007382 -0.056407 -0.006015 -0.003639 -0.002451 0.000019 0.006093 0.106674 0.006779 0.130275 0.020397 -0.202908 -0.147966 -0.107591 0.050945 -0.026243 0.049676 0.004784 -0.181627 0.002006 0.004561 0.019394 -0.258043 0.001954 -0.008073 0.005886 0.002301 -0.006282 -0.010081 -0.004639 -0.001187 0.006773 0.008942 0.001090 0.013181 0.031474 0.003482 0.002739 0.000943 -0.000706 -0.003336 -0.116489 -0.016551 0.118442 -0.016168 0.374231 0.259730 0.210732 -0.098467 -0.003043 -0.084395 -0.000517 0.336168 -0.004884 -0.003686 -0.001002 -0.364076 0.003885 0.014750 -0.000148 -0.000395 0.012393 0.012377 0.009694 -0.001018 -0.007992 -0.004572 -0.007941 -0.005799 0.024933 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 0.002537 -0.008953 0.000119 0.001513 -0.003507 -0.122883 -0.009298 -0.186990 -0.007544 0.047035 0.002046 0.003826 -0.008400 -0.010384 0.001413 0.017211 -0.005341 -0.005270 0.000732 -0.016470 0.549303 0.003691 -0.000117 -0.003972 0.006926 -0.003278 -0.000791 0.000414 -0.007184 -0.013830 -0.009213 -0.009803 -0.006301 -0.064001 -0.004946 0.002350 -0.000296 -0.001782 -0.010171 0.236384 -0.001886 0.186488 -0.014184 -0.083171 -0.081166 -0.051758 0.040253 0.000237 0.026094 -0.000121 -0.139923 0.001170 0.000940 -0.004879 0.426285 -0.004466 -0.003731 0.003277 -0.004296 -0.005229 -0.008737 0.000294 -0.007351 0.000944 -0.004896 0.002234 0.002084 0.079934 -0.000445 0.008672 -0.000154 0.002047 -0.003821 0.140723 -0.015139 0.076597 0.000210 -0.095167 -0.003004 0.002846 0.001110 -0.003746 0.005796 0.002572 0.000561 -0.001228 0.000239 -0.004548 0.205138 -0.012304 -0.005777 -0.011328 -0.008762 0.008840 -0.002470 0.008855 0.009000 -0.001481 0.008069 -0.001205 -0.007270 0.045266 -0.3145 0.9428 -0.1103 0.6605 0.3008 0.6879 -0.6818 -0.1435 0.7174 -0.0068 -0.0015 0.0083 -0.914 -0.196 1.11 -0.326 -0.07 0.396 -0.305 -0.065 0.37 1 C 13 0.4966 0.7484 -0.4397 0.7315 -0.0882 0.6761 -0.4672 0.6574 0.5912 -0.0147 0.0042 0.0105 -1.969 0.557 1.412 -0.703 0.199 0.504 -0.657 0.186 0.471 2 C 13 -0.0268 0.9987 0.0428 0.3986 -0.0285 0.9167 0.9167 0.0416 -0.3974 -0.0025 8.0E-4 0.0016 -1.313 0.437 0.876 -0.469 0.156 0.313 -0.438 0.146 0.292 3 H 1 0.4723 -0.5673 0.6746 -0.0535 0.7455 0.6644 0.8798 0.3498 -0.3218 -0.0037 0.0017 0.0019 -1.961 0.926 1.035 -0.7 0.33 0.369 -0.654 0.309 0.345 4 H 1 0.6747 0.2439 0.6966 0.7265 -0.3856 -0.5688 0.1299 0.8899 -0.4373 -0.0145 0.0071 0.0075 -2.487 1.21 1.277 -0.887 0.432 0.456 -0.83 0.404 0.426 5 B 11 -0.5733 -0.3639 0.7341 0.2128 0.7991 0.5623 0.7912 -0.4786 0.3807 -0.3709 0.173 0.1979 -14.303 6.671 7.632 -5.104 2.38 2.723 -4.771 2.225 2.546 6 N 14 0.1712 0.464 0.8691 0.7697 0.4876 -0.412 -0.615 0.7395 -0.2737 -0.025 0.0049 0.0201 -13.342 2.61 10.732 -4.761 0.931 3.829 -4.45 0.871 3.58 7 H 1 0.863 0.3541 -0.3604 0.3358 0.131 0.9328 -0.3776 0.926 0.0058 -0.4033 0.1963 0.207 -15.556 7.572 7.984 -5.551 2.702 2.849 -5.189 2.526 2.663 8 N 14 0.5661 0.0884 0.8196 0.7583 0.334 -0.5598 -0.3233 0.9384 0.122 -0.0259 0.0029 0.023 -13.841 1.557 12.284 -4.939 0.556 4.383 -4.617 0.52 4.098 9 H 1 -0.52 0.8519 0.0617 0.8401 0.497 0.2173 -0.1544 -0.1649 0.9742 -0.2385 -0.165 0.4035 -9.199 -6.364 15.563 -3.282 -2.271 5.553 -3.068 -2.123 5.191 10 N 14 -0.0716 0.9974 -0.0069 0.9762 0.0715 0.2046 -0.2045 -0.0079 0.9788 -0.1481 -0.1286 0.2767 -19.873 -17.26 37.133 -7.091 -6.159 13.25 -6.629 -5.757 12.386 11 C 13 0.8297 -0.5411 0.1369 0.5352 0.8409 0.0802 -0.1585 0.0067 0.9873 -0.1142 -0.1049 0.2191 -15.321 -14.074 29.396 -5.467 -5.022 10.489 -5.111 -4.695 9.805 12 C 13 -0.2502 -0.0199 0.968 0.5258 0.8368 0.1531 0.813 -0.5472 0.1989 -0.1089 0.0459 0.063 -14.612 6.155 8.457 -5.214 2.196 3.018 -4.874 2.053 2.821 13 C 13 0.1741 0.9746 0.141 -0.0511 -0.1341 0.9897 0.9834 -0.1795 0.0265 -0.0286 -0.0025 0.0312 -15.281 -1.359 16.64 -5.453 -0.485 5.938 -5.097 -0.453 5.551 14 H 1 -0.2041 -0.0385 0.9782 0.9519 -0.241 0.1891 0.2285 0.9698 0.0858 -0.0901 0.0395 0.0505 -12.086 5.307 6.78 -4.313 1.894 2.419 -4.032 1.77 2.261 15 C 13 0.7849 -0.6119 0.0971 -0.1406 -0.0234 0.9898 0.6034 0.7906 0.1044 -0.0177 -6.0E-4 0.0183 -9.444 -0.299 9.743 -3.37 -0.107 3.477 -3.15 -0.1 3.25 16 H 1 0.893 0.3835 0.2354 -0.3699 0.9235 -0.1014 -0.2563 0.0034 0.9666 -0.1937 -0.1795 0.3733 -25.995 -24.094 50.089 -9.276 -8.597 17.873 -8.671 -8.037 16.708 17 C 13 -0.0633 0.1239 0.9903 0.6822 0.7296 -0.0477 0.7285 -0.6725 0.1307 -0.0051 -0.0028 0.008 -2.728 -1.515 4.243 -0.973 -0.541 1.514 -0.91 -0.506 1.415 18 H 1 -0.2903 -0.0019 0.9569 0.947 -0.1446 0.2869 0.1379 0.9895 0.0437 -0.004 -7.0E-4 0.0047 -2.119 -0.375 2.494 -0.756 -0.134 0.89 -0.707 -0.125 0.832 19 H 1 0.9049 0.3517 0.2398 -0.2587 0.007 0.9659 -0.338 0.9361 -0.0973 -0.0261 3.0E-4 0.0258 -13.918 0.145 13.773 -4.966 0.052 4.915 -4.643 0.048 4.594 20 H 1 -0.1483 -0.3945 0.9068 -0.4978 0.8221 0.2763 0.8545 0.4104 0.3183 -0.523 -0.5217 1.0447 -70.188 -70.007 140.195 -25.045 -24.98 50.025 -23.412 -23.352 46.764 21 C 13 0.1401 0.7044 0.6959 0.9585 -0.2727 0.083 -0.2482 -0.6554 0.7133 -0.0095 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-0.000337310 -0.000525617 -0.000662763 -0.000847740 0.000072900 -0.000338340 -0.000079859 -0.002056917 -0.000702563 0.000669733 0.000506782 -0.001507106 -0.002052961 -0.000745124 -0.000673598 0.000534332 0.000858926 0.002174498 0.001051817 -0.116088859 0.108225288 0.247674170 0.247674170 0.036074663 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1.1673 0.7548 0.7548 0.7548 0.7547 0.7548 0.7548 0.7548 0.7549 0.7548 0.7548 0.7547 0.7547 0.7548 0.7547 0.7547 0.7545 0.7546 0.7547 0.7546 0.7547 0.7547 0.7546 0.7546 0.7547 0.7547 0.7547 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7547 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7545 0.7546 0.7546 0.7547 0.7546 0.7546 0.7546 0.7547 0.7546 0.7547 0.7546 0.7547 0.7546 0.7547 0.7546 0.7547 0.7546 0.7547 0.7546 0.7547 0.7546 0.7547 0.7546 0.7546 0.7547 0.7546 0.7546 0.7547 0.7546 0.7546 0.7547 0.7546 0.7547 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 open 1 1 1 -916.301128005749 -916.301128675802 -0.000000670052 -916.301128722886 -0.000000047084 -916.301128725580 -0.000000002694 -916.301128726828 -0.000000001248 -916.301128726914 -0.000000000086 -916.301128726959 -0.000000000045 -916.301128726957 0.000000000003 -916.301128727 8 0.7546 7.249799774835e+02 -4.653552449153e+03 1.717532350106e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572620046 LenY= 1572501956 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. 0.7546 (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 C C H H B N H N H N C C C H C H C H H H C C H H H C H H H C H H H I 13 13 1 1 11 14 1 14 1 14 13 13 13 1 13 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.00171 -0.00019 0.00005 0.00011 -0.00011 0.03914 -0.00219 0.00106 0.00006 -0.00025 0.00001 0.00003 -0.00003 0.00001 -0.00003 -0.00000 0.00004 0.00000 0.00000 -0.00000 0.21243 -0.03503 0.00591 0.00503 0.02448 -0.03438 0.00562 0.02509 0.00537 -0.03419 0.00705 0.02412 0.00381 0.00000 1.92406 -0.21062 0.23830 0.49609 -0.15430 12.64546 -9.77190 0.34288 0.26188 -0.08228 0.00578 0.03517 -0.03084 0.03256 -0.03103 -0.01292 0.04266 0.01043 0.00305 -0.01317 238.81124 -39.37611 26.39564 22.47902 109.44284 -38.64996 25.13556 112.14908 23.99297 -38.44093 31.52865 107.79850 17.01644 0.00110 0.68655 -0.07515 0.08503 0.17702 -0.05506 4.51222 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2.26493 2.27207 2.27340 2.28023 2.28740 2.29513 2.32407 2.34351 2.36739 2.38687 2.40089 2.44682 2.45742 2.46016 2.46504 2.47949 2.48370 2.50472 2.53758 2.56477 2.60972 2.62447 2.63580 2.64492 2.66126 2.66483 2.68989 2.69414 2.72878 2.74400 2.75393 2.76011 2.77493 2.80511 2.81307 2.81723 2.83007 2.88934 2.92437 2.94700 2.96972 2.99019 2.99754 3.00398 3.00634 3.01807 3.02018 3.02561 3.04526 3.06403 3.13981 3.15504 3.16478 3.17440 3.19594 3.20366 3.32974 3.38066 3.54912 3.67664 3.72287 18.97831 19.04549 19.12007 56.80224 -14.54557 -14.42451 -14.42002 -10.39373 -10.39277 -10.37219 -10.35959 -10.35842 -10.29685 -10.29468 -10.29358 -10.29060 -10.28977 -10.27834 -6.89184 -6.86468 -4.88029 -4.87556 -4.87498 -1.91467 -1.91343 -1.91294 -1.90888 -1.90886 -1.12299 -1.02254 -0.95730 -0.93168 -0.91374 -0.87672 -0.78812 -0.78559 -0.77778 -0.77081 -0.76958 -0.70203 -0.68293 -0.65133 -0.64347 -0.62994 -0.60480 -0.59837 -0.59664 -0.56989 -0.56241 -0.52754 -0.52439 -0.52029 -0.51711 -0.50414 -0.49970 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1.02515 1.04622 1.05065 1.07164 1.10414 1.11564 1.12525 1.15311 1.16599 1.17827 1.18614 1.21077 1.21672 1.23002 1.24911 1.25537 1.27049 1.27925 1.29098 1.30732 1.32220 1.34665 1.35872 1.36876 1.37175 1.38599 1.39781 1.40478 1.42789 1.46685 1.51787 1.55248 1.58023 1.59050 1.59989 1.62849 1.63712 1.64821 1.66107 1.67661 1.68194 1.68897 1.71097 1.71771 1.74611 1.76162 1.77197 1.78276 1.79307 1.79664 1.81401 1.81875 1.82420 1.82987 1.84539 1.85328 1.86390 1.87382 1.87710 1.88226 1.91022 1.91693 1.92497 1.94329 1.95230 1.95509 1.97054 1.97938 1.98228 1.98941 2.00344 2.00981 2.01619 2.02652 2.03389 2.03537 2.05992 2.06680 2.07297 2.08056 2.09478 2.11451 2.13004 2.14120 2.17331 2.17962 2.21957 2.26693 2.27510 2.28193 2.29068 2.29234 2.30439 2.32687 2.34357 2.36840 2.38691 2.40150 2.44686 2.45936 2.46249 2.46746 2.48024 2.48446 2.50672 2.53893 2.56516 2.61163 2.63682 2.64661 2.65345 2.66413 2.66509 2.69075 2.69450 2.73146 2.74683 2.75404 2.76021 2.77534 2.80711 2.81704 2.81972 2.83022 2.88953 2.92483 2.94725 2.97016 2.99610 2.99798 3.00761 3.00982 3.01994 3.02066 3.02884 3.04772 3.06430 3.14056 3.15836 3.16799 3.17455 3.19613 3.20390 3.33001 3.38091 3.54951 3.67713 3.72288 18.97832 19.04550 19.12008 56.80224 2-A. -1.91410158e+00 2.59690309e+00 5.36309427e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8652 6.6007 1.3632 8.3125 -92.7021 -116.7982 -119.8700 -6.0906 -0.8812 -12.6840 17.0880 -7.0081 -10.0799 -6.0906 -0.8812 -12.6840 -81.2124 -58.4379 -47.5138 -28.7287 15.6172 -5.8171 -0.9775 -27.4064 -16.7083 16.7235 -3165.7613 -1857.6187 -1525.1337 -151.0847 -40.6323 -41.8760 6.6180 21.7352 20.9279 -821.2915 -808.9863 -530.3690 -9.4743 18.5447 -6.6793 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -916.3011287 0.754596 0. 0.750017 5.828E-9 3.416E-6 2.3542504,-8.1526647,5.7984143,-2.7621615,0.3441785,-13.1018493 C01 [X(C11H18B1I1N3)] -1.5085403 -0.3150799 -2.8845015 0.000001226 -0.000003478 0.000003142 -0.000002883 -0.000009846 0.000004333 -0.000001168 -0.000002239 -0.000001994 -0.000000900 0.000000331 0.000002131 0.000009724 -0.000007317 -0.000009611 0.000000986 0.000001793 -0.000002146 -0.000003474 -0.000000267 -0.000000080 -0.000005852 0.000009047 -0.000007361 -0.000001649 0.000001844 0.000000458 0.000002706 0.000004813 -0.000000749 -0.000003350 -0.000006655 0.000000748 -0.000000142 0.000003771 -0.000000595 0.000001792 -0.000001274 -0.000004396 0.000003267 0.000003714 0.000001729 -0.000000198 -0.000000343 0.000000779 0.000002969 -0.000002646 0.000003072 0.000002612 -0.000003450 0.000004362 0.000002263 0.000001768 -0.000000706 0.000000696 -0.000000017 0.000000284 0.000001381 0.000000798 0.000000468 -0.000005182 -0.000008129 0.000001739 0.000005361 0.000002968 -0.000001413 -0.000001330 0.000000407 0.000000162 0.000000237 0.000000211 0.000001267 -0.000000635 0.000000647 -0.000000718 0.000005090 0.000006142 -0.000005928 -0.000003046 0.000000192 0.000000270 -0.000001700 0.000000717 0.000001604 -0.000001578 -0.000000209 0.000001360 -0.000001890 0.000002736 -0.000002237 -0.000001031 -0.000000752 0.000001746 -0.000001815 0.000000262 0.000000430 0.000000231 0.000000497 0.000000605 -0.000002717 0.000003963 0.000007245 311.85326999999995 AuxInfo=1/0/N:17,13,15,1,2,11,12,5,8,6,10;22,26,30,21;34/E:(2,3)(4,5)(6,7)(9,10);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;4.3;/rA:34nC3C3HHBNHNHNC3C3C3HC3HC3HHHC3CHHHCHHHCHHHI0/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;;/rC:4.0173,-.1716,1.2408;2.9607,-.8687,1.7052;5.0567,-.4848,1.1762;2.9426,-1.8855,2.0922;2.1862,1.217,1.1447;1.7937,-.1113,1.5691;.9514,-.3821,2.0679;3.5874,1.0792,.7619;4.2483,1.8441,.7683;1.2157,1.9459,.1191;-.0763,2.1485,.4245;1.6905,2.3016,-1.0822;-.9475,2.7258,-.4826;-.3835,1.8524,1.4281;.8798,2.9108,-2.0286;2.7413,2.0639,-1.2527;-.4619,3.1251,-1.7271;-1.9909,2.8716,-.2034;1.3025,3.2018,-2.9902;-1.1251,3.5967,-2.4548;-.4627,-.7611,3.7282;-1.3595,.4329,3.6485;-.7812,1.3708,3.7003;-1.9694,.4292,2.729;-2.0761,.4572,4.4959;-.9844,-2.0856,3.2697;-.1698,-2.8025,3.0781;-1.6392,-2.5511,4.0362;-1.5894,-1.9963,2.3528;.672,-.7213,4.7008;1.2132,.2374,4.6472;.3091,-.8326,5.7436;1.3927,-1.535,4.5244;2.0034,2.9666,3.0419; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 96 C1[X(C11H18BIN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.85326999999995 AuxInfo=1/0/N:17,13,15,1,2,11,12,5,8,6,10;22,26,30,21;34/E:(2,3)(4,5)(6,7)(9,10);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;4.3;/rA:34nC3C3HHBNHNHNC3C3C3HC3HC3HHHC3CHHHCHHHCHHHI0/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;;/rC:4.0173,-.1716,1.2408;2.9607,-.8687,1.7052;5.0567,-.4848,1.1762;2.9426,-1.8855,2.0922;2.1862,1.217,1.1447;1.7937,-.1113,1.5691;.9514,-.3821,2.0679;3.5874,1.0792,.7619;4.2483,1.8441,.7683;1.2157,1.9459,.1191;-.0763,2.1485,.4245;1.6905,2.3016,-1.0822;-.9475,2.7258,-.4826;-.3835,1.8524,1.4281;.8798,2.9108,-2.0286;2.7413,2.0639,-1.2527;-.4619,3.1251,-1.7271;-1.9909,2.8716,-.2034;1.3025,3.2018,-2.9902;-1.1251,3.5967,-2.4548;-.4627,-.7611,3.7282;-1.3595,.4329,3.6485;-.7812,1.3708,3.7003;-1.9694,.4292,2.729;-2.0761,.4572,4.4959;-.9844,-2.0856,3.2697;-.1698,-2.8025,3.0781;-1.6392,-2.5511,4.0362;-1.5894,-1.9963,2.3528;.672,-.7213,4.7008;1.2132,.2374,4.6472;.3091,-.8326,5.7436;1.3927,-1.535,4.5244;2.0034,2.9666,3.0419; 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 12 12 1 1 11 14 1 14 1 14 12 12 12 1 12 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 1.0078250 14.0030740 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 1 1 3 2 1 2 1 2 0 0 0 1 0 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 4.5500000 1.0000000 4.5500000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "73_tBuI_p_3.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 1 1 1 2 2 5 5 5 5 6 6 8 10 10 11 11 12 12 13 13 14 15 15 17 21 21 21 22 22 22 26 26 26 30 30 30 2 3 8 4 6 6 8 10 34 7 34 9 11 12 13 14 15 16 17 18 29 17 19 20 22 26 30 23 24 25 27 28 29 31 32 33 1.3483 1.0876 1.4067 1.0881 1.3979 1.4486 1.459 1.5891 2.5873 1.0156 3.4187 1.0109 1.343 1.3398 1.3838 1.0905 1.3871 1.0908 1.3943 1.0899 4.1378 1.3917 1.0901 1.0918 1.4954 1.4956 1.495 1.103 1.1034 1.11 1.1019 1.1103 1.1022 1.1022 1.1098 1.1013 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 6 6 8 8 10 2 2 2 5 7 1 1 5 5 5 11 10 10 13 10 10 15 11 11 17 11 12 12 17 13 13 15 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 14 21 21 21 31 31 32 1 1 1 2 2 2 5 5 5 5 5 6 6 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 17 17 17 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 29 30 30 30 30 30 30 3 8 8 4 6 6 8 10 10 34 34 5 7 34 7 34 5 9 9 11 12 12 13 14 14 15 16 16 17 18 18 29 17 19 19 15 20 20 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 26 31 32 33 32 33 33 128.3578 109.7256 121.8655 128.2183 109.9097 121.8069 104.5076 116.3728 117.4169 108.911 96.8863 107.4044 120.0029 113.2442 127.8106 94.5516 106.7446 118.0908 123.6911 120.6606 118.9505 120.3185 121.2951 116.0619 122.6299 121.4139 115.069 123.5121 119.0333 119.3794 121.5805 122.7067 118.9003 119.5038 121.5937 119.013 120.4683 120.5186 118.7922 117.9385 119.1946 111.2263 111.9113 111.3416 109.3754 106.5001 106.223 111.815 111.4274 112.0077 106.4557 108.2898 106.5355 95.8156 111.359 111.129 111.8899 107.0699 108.2719 106.8837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 8 8 2 2 3 3 1 1 1 4 4 4 8 8 10 10 6 6 10 10 34 34 6 6 8 8 34 34 5 5 12 12 5 5 11 11 10 10 14 14 10 13 10 10 16 16 11 11 18 18 11 12 12 19 19 26 26 26 30 30 30 22 22 22 30 30 30 22 22 22 26 26 26 21 27 28 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 2 2 2 2 8 8 8 8 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 15 17 17 17 17 29 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 29 29 29 4 6 4 6 5 9 5 9 5 7 34 5 7 34 2 7 2 7 1 9 1 9 1 9 11 12 11 12 11 12 13 14 13 14 15 16 15 16 17 18 17 18 29 29 17 19 17 19 15 20 15 20 26 13 20 13 20 23 24 25 23 24 25 27 28 29 27 28 29 31 32 33 31 32 33 14 14 14 -0.9562 -178.0289 176.4503 -0.6224 8.5712 153.3778 -173.8233 -29.0167 -7.6691 -165.0199 -54.6708 175.0369 17.6861 128.0353 12.3944 167.4264 143.6314 -61.3366 -12.6839 -155.0159 -143.3102 74.3578 107.9973 -34.3347 57.3731 -119.5875 -177.7246 5.3148 -62.2311 120.8083 -176.965 4.3199 -0.046 -178.7611 178.398 -0.815 1.4267 -177.7863 -1.1987 179.7333 177.4307 -1.6373 -86.4731 94.8307 -1.5123 179.0174 177.6327 -1.8376 1.066 -179.071 -179.8873 -0.0243 133.6903 0.24 -179.6229 179.6987 -0.1642 -161.7703 -39.0976 79.6177 41.0871 163.7598 -77.5249 162.1708 -78.8254 40.4095 -40.9768 78.027 -162.7382 -45.8335 73.4435 -167.1615 157.118 -83.605 35.79 14.0231 -109.7382 136.0981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00096 0.00120 0.00172 0.00247 0.00304 0.00467 0.00674 0.00700 0.01002 0.01059 0.01276 0.01482 0.01535 0.01764 0.01890 0.02093 0.02264 0.02430 0.02587 0.02644 0.02668 0.02883 0.03130 0.03161 0.03755 0.04476 0.04998 0.05403 0.05502 0.05599 0.05780 0.05922 0.07306 0.07989 0.08571 0.09426 0.10485 0.10654 0.10878 0.11417 0.11491 0.11652 0.11812 0.12109 0.12146 0.12858 0.12899 0.13288 0.13428 0.14300 0.14324 0.15974 0.16653 0.18362 0.18544 0.19376 0.20231 0.20306 0.20645 0.21863 0.24278 0.28117 0.28340 0.30978 0.31111 0.31248 0.31442 0.32069 0.32933 0.33113 0.33653 0.33822 0.34159 0.34310 0.34481 0.34840 0.35981 0.36650 0.36719 0.36762 0.37121 0.37180 0.37362 0.37641 0.37919 0.42586 0.44335 0.45579 0.45705 0.48499 0.50995 0.52942 0.55735 0.56727 0.80855 Angle between quadratic step and forces= 79.11 degrees. 1 2 0.00056575 0.00000032 0.00000009 0.00000003 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 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 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 2.54794 2.05520 2.65825 2.05612 2.64163 2.73752 2.75719 3.00296 4.88929 1.91922 6.46031 1.91033 2.53794 2.53178 2.61501 2.06071 2.62119 2.06135 2.63484 2.05962 7.81940 2.62986 2.05991 2.06311 2.82586 2.82624 2.82523 2.08443 2.08509 2.09766 2.08238 2.09822 2.08276 2.08288 2.09717 2.08111 2.24027 1.91507 2.12696 2.23783 1.91829 2.12593 1.82400 2.03109 2.04931 1.90086 1.69099 1.87456 2.09445 1.97648 2.23072 1.65024 1.86304 2.06107 2.15882 2.10593 2.07608 2.09995 2.11700 2.02566 2.14030 2.11907 2.00833 2.15569 2.07752 2.08356 2.12198 2.14164 2.07520 2.08574 2.12221 2.07717 2.10257 2.10345 2.07331 2.05842 2.08034 1.94127 1.95322 1.94328 1.90896 1.85878 1.85394 1.95154 1.94477 1.95490 1.85800 1.89001 1.85940 1.67230 1.94358 1.93957 1.95285 1.86872 1.88970 1.86547 -0.01669 -3.10719 3.07964 -0.01086 0.14960 2.67695 -3.03379 -0.50644 -0.13385 -2.88014 -0.95418 3.05497 0.30868 2.23464 0.21632 2.92214 2.50684 -1.07053 -0.22138 -2.70554 -2.50123 1.29779 1.88491 -0.59925 1.00135 -2.08720 -3.10188 0.09276 -1.08614 2.10850 -3.08862 0.07540 -0.00080 -3.11997 3.11363 -0.01423 0.02490 -3.10296 -0.02092 3.13694 3.09675 -0.02858 -1.50924 1.65511 -0.02640 3.12444 3.10028 -0.03207 0.01861 -3.12538 -3.13963 -0.00042 2.33334 0.00419 -3.13501 3.13633 -0.00287 -2.82342 -0.68238 1.38959 0.71710 2.85815 -1.35307 2.83042 -1.37576 0.70528 -0.71518 1.36183 -2.84032 -0.79995 1.28183 -2.91752 2.74223 -1.45918 0.62465 0.24475 -1.91529 2.37536 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00016 -0.00019 -0.00039 0.00190 0.00001 0.00098 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00274 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00004 0.00002 0.00012 0.00035 0.00031 -0.00020 -0.00034 -0.00004 0.00008 -0.00029 0.00004 -0.00001 -0.00005 0.00008 0.00009 -0.00004 0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00014 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00006 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00012 -0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00010 0.00002 0.00009 0.00001 -0.00000 0.00020 -0.00001 0.00019 -0.00001 -0.00020 -0.00040 -0.00009 -0.00028 -0.00047 0.00003 0.00025 0.00082 0.00104 -0.00002 -0.00023 -0.00085 -0.00105 -0.00046 -0.00066 -0.00063 -0.00066 0.00018 0.00015 -0.00015 -0.00018 0.00003 0.00013 0.00006 0.00016 0.00000 0.00003 -0.00003 0.00000 -0.00005 0.00002 -0.00016 -0.00009 -0.00050 -0.00040 -0.00002 -0.00001 -0.00005 -0.00004 0.00000 0.00003 -0.00007 -0.00003 0.00031 0.00003 -0.00000 0.00002 -0.00001 0.00012 0.00016 0.00013 0.00017 0.00021 0.00019 -0.00018 -0.00021 -0.00023 -0.00025 -0.00029 -0.00030 -0.00000 -0.00002 -0.00003 0.00005 0.00003 0.00002 0.00034 0.00029 0.00032 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00016 -0.00019 -0.00039 0.00190 0.00001 0.00098 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00274 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00004 0.00002 0.00012 0.00035 0.00031 -0.00020 -0.00034 -0.00004 0.00008 -0.00029 0.00004 -0.00001 -0.00005 0.00008 0.00009 -0.00004 0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00014 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00006 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00012 -0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00010 0.00002 0.00009 0.00001 -0.00000 0.00020 -0.00001 0.00019 -0.00001 -0.00020 -0.00040 -0.00009 -0.00028 -0.00047 0.00003 0.00025 0.00082 0.00104 -0.00002 -0.00023 -0.00085 -0.00105 -0.00046 -0.00066 -0.00063 -0.00066 0.00018 0.00015 -0.00015 -0.00018 0.00003 0.00013 0.00006 0.00016 0.00000 0.00003 -0.00003 0.00000 -0.00005 0.00002 -0.00016 -0.00009 -0.00050 -0.00040 -0.00002 -0.00001 -0.00005 -0.00004 0.00000 0.00003 -0.00007 -0.00003 0.00031 0.00003 -0.00000 0.00002 -0.00001 0.00012 0.00016 0.00013 0.00017 0.00021 0.00019 -0.00018 -0.00021 -0.00023 -0.00025 -0.00029 -0.00030 -0.00000 -0.00002 -0.00003 0.00005 0.00003 0.00002 0.00034 0.00029 0.00032 2.54797 2.05520 2.65824 2.05611 2.64162 2.73736 2.75699 3.00257 4.89119 1.91923 6.46130 1.91033 2.53795 2.53179 2.61501 2.06070 2.62117 2.06135 2.63483 2.05962 7.81666 2.62987 2.05991 2.06311 2.82586 2.82623 2.82522 2.08443 2.08508 2.09766 2.08238 2.09823 2.08276 2.08288 2.09718 2.08111 2.24027 1.91507 2.12696 2.23785 1.91825 2.12595 1.82412 2.03144 2.04962 1.90066 1.69065 1.87453 2.09453 1.97619 2.23075 1.65022 1.86300 2.06116 2.15891 2.10588 2.07609 2.09999 2.11696 2.02565 2.14034 2.11906 2.00834 2.15570 2.07753 2.08356 2.12198 2.14177 2.07519 2.08574 2.12221 2.07719 2.10256 2.10343 2.07334 2.05836 2.08035 1.94128 1.95323 1.94326 1.90898 1.85877 1.85392 1.95157 1.94475 1.95493 1.85798 1.89002 1.85939 1.67218 1.94358 1.93954 1.95288 1.86872 1.88971 1.86547 -0.01659 -3.10717 3.07973 -0.01085 0.14959 2.67714 -3.03380 -0.50625 -0.13386 -2.88034 -0.95458 3.05489 0.30841 2.23417 0.21635 2.92239 2.50766 -1.06948 -0.22139 -2.70576 -2.50208 1.29674 1.88445 -0.59992 1.00072 -2.08786 -3.10169 0.09291 -1.08629 2.10832 -3.08859 0.07553 -0.00074 -3.11981 3.11364 -0.01419 0.02487 -3.10296 -0.02097 3.13696 3.09659 -0.02866 -1.50974 1.65471 -0.02641 3.12444 3.10023 -0.03211 0.01861 -3.12534 -3.13969 -0.00046 2.33364 0.00422 -3.13501 3.13635 -0.00288 -2.82331 -0.68222 1.38972 0.71728 2.85836 -1.35288 2.83024 -1.37598 0.70505 -0.71544 1.36154 -2.84062 -0.79995 1.28181 -2.91755 2.74228 -1.45915 0.62468 0.24509 -1.91500 2.37568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001953 0.000566 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.397981e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 343 A 326 A 326 568 343 68 67 1294.7672157600 34 34 34 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 -0.0282229234 0.000000 1.348311 0.000000 1.087565 2.195614 0.000000 2.194764 1.088053 2.696395 0.000000 2.300040 2.294355 3.337220 3.330906 0.000000 2.248496 1.397891 3.307797 2.177441 1.448632 0.000000 3.182382 2.098901 4.202281 2.495070 2.221235 1.015606 0.000000 1.406685 2.253221 2.185606 3.312815 1.459040 2.299193 3.284682 0.000000 2.083235 3.145653 2.498780 4.167401 2.187939 3.238830 4.184968 1.010904 0.000000 3.686613 3.671935 4.666878 4.642745 1.589098 2.582426 3.047524 2.605618 3.102958 0.000000 4.775665 4.468495 5.817911 5.307373 2.550608 3.148634 3.187631 3.831450 4.348916 1.343019 0.000000 4.114252 4.408396 4.918968 5.401495 2.526123 3.586384 4.203727 2.914278 3.189971 1.339759 2.327074 0.000000 6.001116 5.742856 7.007848 6.559389 3.839854 4.446604 4.446294 4.982421 5.416421 2.376842 1.383806 2.738273 0.000000 4.847539 4.320307 5.926426 5.047354 2.662250 2.935351 2.680390 4.099953 4.678546 2.068746 1.090480 3.287043 2.175182 0.000000 5.480306 5.705762 6.264798 6.651298 3.826944 4.786578 5.256313 4.297943 4.506344 2.378261 2.740953 1.387073 2.400627 3.829409 0.000000 3.583738 4.171054 4.213871 5.179436 2.602520 3.686769 4.495882 2.396646 2.530530 2.055065 3.280183 1.090821 3.826014 4.122626 2.187375 0.000000 6.303888 6.280504 7.205228 7.161192 4.347460 5.140663 5.357178 5.174623 5.482076 2.759146 2.394111 2.393015 1.394298 3.403077 1.391664 3.407572 0.000000 6.888023 6.492387 7.927045 7.227661 4.690781 5.134459 4.939926 5.938126 6.397411 3.353054 2.140712 3.827454 1.089905 2.506840 3.401925 4.913974 2.173392 0.000000 6.054024 6.431599 6.711501 7.375697 4.670995 5.657316 6.209008 4.878945 4.964606 3.354475 3.830307 2.145101 3.402550 4.917829 1.090060 2.526645 2.171277 4.326853 0.000000 7.368981 7.344349 8.249760 8.202180 5.439176 6.201654 6.371619 6.236378 6.506412 3.850887 3.389354 3.389539 2.163266 4.320796 2.161426 4.329443 1.091753 2.518695 2.517179 0.000000 5.157983 3.977917 6.087163 3.941693 4.195685 3.189861 2.213628 5.346855 6.143393 4.813589 4.419181 6.095567 5.488497 3.482385 6.958789 6.561695 6.697918 5.566818 7.997335 7.593301 0.000000 5.922160 4.912708 6.937048 5.128842 4.410857 3.816108 2.916019 5.763829 6.460174 4.623604 3.870898 5.930752 4.742674 2.810301 6.586593 6.595368 6.078705 4.602565 7.669806 6.878587 1.495382 0.000000 5.608373 4.795622 6.625441 5.201571 3.919226 3.656361 2.956312 5.272953 5.840922 4.140476 3.439807 5.463310 4.399991 2.356490 6.160365 6.117270 5.712784 4.353705 7.242760 6.554227 2.155742 1.103031 0.000000 6.198055 5.199864 7.253513 5.467260 4.516602 3.974715 3.102689 5.930419 6.671262 4.388307 3.442460 5.605898 4.078381 2.496602 6.075418 6.381042 5.421955 3.816475 7.148626 6.133363 2.164499 1.103380 1.800461 0.000000 6.936862 5.908914 7.923710 6.037642 5.474933 4.885140 3.970619 6.812095 7.471006 5.675285 4.841046 6.978828 5.586205 3.771341 7.571384 7.670445 6.960544 5.284010 8.659687 7.685913 2.162529 1.110036 1.773234 1.770306 0.000000 5.726847 4.415036 6.591005 4.104657 5.047342 3.808919 2.844999 6.099733 7.005782 5.569613 5.181478 6.733650 6.101692 4.388705 7.517368 7.180004 7.238262 6.135973 8.507274 8.067136 1.495582 2.574344 3.489076 2.754411 3.026742 0.000000 5.275292 3.927390 6.025438 3.391172 5.044303 3.657166 2.852392 5.877838 6.815106 5.763960 5.618091 6.842565 6.621565 4.943327 7.734403 7.135324 7.636179 6.802995 8.662780 8.513252 2.162388 3.494122 4.263541 3.715421 4.033598 1.101948 0.000000 6.743236 5.424262 7.568653 5.021443 6.098546 4.880927 3.910247 7.156591 8.041059 6.611899 6.129662 7.799551 6.981613 5.269671 8.541545 8.274035 8.174358 6.892312 9.545661 8.955023 2.164001 3.022029 4.028640 3.271026 3.074366 1.110332 1.772093 0.000000 6.000060 4.732255 6.916686 4.540854 5.102928 3.951281 3.023699 6.228068 7.165049 5.329112 4.815310 6.405379 5.545222 4.137848 7.026547 6.945544 6.644189 5.512927 7.995702 7.389873 2.164921 2.762783 3.715697 2.483750 3.293854 1.102150 1.786424 1.773176 0.000000 4.844026 3.772744 5.630709 3.649102 4.323802 3.381991 2.669365 5.220750 5.902145 5.329323 5.204044 6.604387 6.432109 4.295171 7.649774 6.890833 7.576120 6.637108 8.656773 8.548505 1.495046 2.562470 2.736719 3.491162 2.997095 2.579387 2.770121 3.021803 3.500408 0.000000 4.430980 3.596198 5.228977 3.745068 3.764768 3.151716 2.665578 4.630428 5.180601 4.839702 4.811027 6.108540 6.097114 3.939582 7.198855 6.362377 7.195534 6.382292 8.193013 8.196990 2.156472 2.766630 2.481728 3.720880 3.300089 3.481901 3.690015 4.035468 4.255412 1.102213 0.000000 5.870522 4.831291 6.597176 4.623528 5.373484 4.489005 3.758583 6.262592 6.887359 6.338600 6.109707 7.636971 7.280572 5.129618 8.645550 7.953263 8.489365 7.374204 9.671794 9.428151 2.159380 2.962291 3.196736 3.983887 2.984863 3.059999 3.348916 3.108717 4.056652 1.109777 1.778931 0.000000 4.419121 3.293947 5.073263 2.905226 4.429993 3.304732 2.749238 5.080029 5.803468 5.617363 5.703958 6.800114 6.978553 4.921031 7.935285 6.938686 8.014763 7.295161 8.883370 9.021236 2.162324 3.494933 3.721431 4.287796 4.000300 2.743780 2.477899 3.234689 3.717774 1.101275 1.785728 1.776041 0.000000 4.141055 4.172921 4.971529 5.032597 2.587300 3.418651 3.642758 3.357061 3.386523 3.194572 3.441722 4.189070 4.603025 3.089271 5.193797 4.450051 5.370869 5.147405 6.077280 6.355996 4.522046 4.254048 3.276364 4.724396 5.005396 5.874070 6.165037 6.685974 6.165580 4.257379 3.263429 4.960280 4.778637 0.000000 C11H18BIN3(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 0 311.85326999999995 AuxInfo=1/0/N:17,13,15,1,2,11,12,5,8,6,10;22,26,30,21;34/E:(2,3)(4,5)(6,7)(9,10);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;4.3;/rA:34nC3C3HHBNHNHNC3C3C3HC3HC3HHHC3CHHHCHHHCHHHI0/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;;/rC:.1666,-1.2256,3.0237;1.0825,-.2973,2.6814;.1709,-1.8937,3.8818;1.9967,-.0279,3.2065;-.5053,-.3062,1.0253;.6707,.3748,1.5269;1.3337,.9395,1.0043;-.9034,-1.1959,2.111;-1.4361,-2.0441,1.9742;-1.6313,.6114,.3809;-1.3469,1.4211,-.6521;-2.8565,.6118,.9231;-2.3011,2.271,-1.1832;-.3352,1.3492,-1.0528;-3.8684,1.4175,.4224;-2.9826,-.0505,1.7807;-3.5879,2.2635,-.6464;-2.0351,2.9181,-2.0189;-4.8583,1.3812,.8774;-4.3629,2.9135,-1.0572;3.0552,1.4952,-.2715;2.3948,1.7451,-1.5896;1.8056,.8705,-1.9133;1.7433,2.6352,-1.5616;3.1434,1.9337,-2.3873;3.5441,2.6645,.5224;3.7158,2.3997,1.5782;4.5118,3.0439,.132;2.8388,3.5107,.4884;3.6615,.149,-.0358;2.981,-.6586,-.3514;4.6015,.0271,-.613;3.9146,-.0074,1.0245;-.0158,-1.7233,-1.0833; 0.3635482 0.2778023 0.2437974 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 342 342 342 342 342 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -916.301128726967 -916.301128727 1 0.7546 7.249799775685e+02 -4.653552449024e+03 1.717532349892e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572620046 LenY= 1572501956 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. 0.7546 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 10245 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.49D-14 1.00D-09 XBig12= 1.83D+02 2.74D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.49D-14 1.00D-09 XBig12= 1.92D+01 5.40D-01. 102 vectors produced by pass 2 Test12= 3.49D-14 1.00D-09 XBig12= 4.93D-01 1.29D-01. 102 vectors produced by pass 3 Test12= 3.49D-14 1.00D-09 XBig12= 8.28D-03 9.22D-03. 102 vectors produced by pass 4 Test12= 3.49D-14 1.00D-09 XBig12= 1.18D-04 9.43D-04. 102 vectors produced by pass 5 Test12= 3.49D-14 1.00D-09 XBig12= 1.05D-06 1.13D-04. 102 vectors produced by pass 6 Test12= 3.49D-14 1.00D-09 XBig12= 8.11D-09 9.07D-06. 56 vectors produced by pass 7 Test12= 3.49D-14 1.00D-09 XBig12= 6.52D-11 7.26D-07. 7 vectors produced by pass 8 Test12= 3.49D-14 1.00D-09 XBig12= 5.53D-13 7.87D-08. 3 vectors produced by pass 9 Test12= 3.49D-14 1.00D-09 XBig12= 5.60D-15 1.17D-08. 2 vectors produced by pass 10 Test12= 3.49D-14 1.00D-09 XBig12= 1.05D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 782 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.658 -10.668 168.770 -0.879 -13.833 178.859 208.903 -4.112 190.906 -7.533 -15.758 203.281 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 C C H H B N H N H N C C C H C H C H H H C C H H H C H H H C H H H I 13 13 1 1 11 14 1 14 1 14 13 13 13 1 13 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.00171 -0.00019 0.00005 0.00011 -0.00011 0.03914 -0.00219 0.00106 0.00006 -0.00025 0.00001 0.00003 -0.00003 0.00001 -0.00003 -0.00000 0.00004 0.00000 0.00000 -0.00000 0.21243 -0.03503 0.00591 0.00503 0.02448 -0.03438 0.00562 0.02509 0.00537 -0.03419 0.00705 0.02412 0.00381 0.00000 1.92407 -0.21063 0.23830 0.49609 -0.15429 12.64547 -9.77190 0.34288 0.26189 -0.08228 0.00578 0.03517 -0.03085 0.03256 -0.03103 -0.01292 0.04267 0.01044 0.00305 -0.01317 238.81119 -39.37608 26.39560 22.47904 109.44286 -38.64999 25.13558 112.14907 23.99300 -38.44089 31.52859 107.79854 17.01644 0.00110 0.68655 -0.07516 0.08503 0.17702 -0.05506 4.51222 -3.48686 0.12235 0.09345 -0.02936 0.00206 0.01255 -0.01101 0.01162 -0.01107 -0.00461 0.01523 0.00372 0.00109 -0.00470 85.21377 -14.05037 9.41860 8.02108 39.05193 -13.79128 8.96900 40.01758 8.56130 -13.71666 11.25019 38.46520 6.07189 0.00039 0.64180 -0.07026 0.07949 0.16548 -0.05147 4.21807 -3.25955 0.11437 0.08736 -0.02745 0.00193 0.01173 -0.01029 0.01086 -0.01035 -0.00431 0.01423 0.00348 0.00102 -0.00439 79.65884 -13.13445 8.80462 7.49820 36.50621 -12.89225 8.38433 37.40890 8.00320 -12.82250 10.51681 35.95772 5.67607 0.00037 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 -0.001358 -0.001880 -0.000465 -0.002003 0.002517 0.015602 0.015817 0.000917 0.000375 0.002750 0.003235 0.001241 0.001657 0.005857 0.000937 0.000943 0.000875 0.001223 0.000586 0.000625 0.566233 -0.006668 -0.001304 -0.000678 -0.005152 -0.001375 -0.003846 0.002082 -0.008525 0.004552 -0.008795 0.002937 -0.001692 0.000439 0.001844 -0.000935 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0.000307 -0.012106 -0.001521 -0.010266 -0.008020 0.002386 -0.001343 -0.001304 -0.000624 -0.001005 -0.000041 -0.039105 -0.033508 -0.001564 -0.000506 -0.000378 0.000779 -0.000258 0.000474 0.002810 -0.000121 -0.000459 0.000164 0.000745 -0.000108 0.000129 -0.673881 0.004541 0.010280 0.008504 0.000097 0.004167 0.007481 0.001435 -0.001034 -0.001638 -0.000901 -0.003457 0.005913 0.000781 -0.000582 -0.004587 -0.000960 -0.002718 0.000560 -0.023854 -0.016474 -0.001024 -0.000421 -0.000210 0.000085 0.000074 -0.000174 -0.000058 -0.000068 -0.000126 0.000119 -0.000242 -0.000007 -0.000029 -0.126560 -0.006952 0.005745 -0.009503 -0.004483 0.008899 0.009755 0.004690 0.007639 -0.001552 0.002075 0.000731 -0.009796 0.000875 0.8157 -0.0436 0.5768 -0.5057 0.4302 0.7477 0.2808 0.9017 -0.3289 -0.0023 1.0E-4 0.0023 -0.314 0.012 0.303 -0.112 0.004 0.108 -0.105 0.004 0.101 1 C 13 -0.4144 0.8014 0.4313 0.8726 0.2154 0.4383 -0.2584 -0.558 0.7886 -0.0045 -0.002 0.0065 -0.598 -0.273 0.871 -0.213 -0.097 0.311 -0.199 -0.091 0.29 2 C 13 0.9239 -0.1714 0.342 -0.0796 0.7883 0.6101 -0.3742 -0.5909 0.7147 -8.0E-4 -7.0E-4 0.0015 -0.422 -0.397 0.819 -0.151 -0.142 0.292 -0.141 -0.132 0.273 3 H 1 -0.1008 0.9177 0.3842 0.9819 0.0295 0.1872 -0.1604 -0.3961 0.9041 -0.0027 -0.0022 0.0049 -1.446 -1.163 2.608 -0.516 -0.415 0.931 -0.482 -0.388 0.87 4 H 1 -0.5232 0.8184 -0.2375 -0.1634 0.1772 0.9705 0.8364 0.5466 0.041 -0.0036 -0.0015 0.0051 -0.616 -0.251 0.867 -0.22 -0.09 0.309 -0.205 -0.084 0.289 5 B 11 0.6896 -0.2424 0.6824 -0.1706 0.8614 0.4784 0.7038 0.4463 -0.5527 -0.034 -0.032 0.0661 -1.313 -1.235 2.548 -0.469 -0.441 0.909 -0.438 -0.412 0.85 6 N 14 0.616 0.0028 0.7878 -0.2905 0.9303 0.2239 0.7322 0.3667 -0.5739 -0.0269 -0.0257 0.0526 -14.375 -13.692 28.066 -5.129 -4.886 10.015 -4.795 -4.567 9.362 7 H 1 0.6819 -0.5827 0.4421 0.0242 0.622 0.7826 0.731 0.523 -0.4383 -0.0017 -0.0015 0.0032 -0.066 -0.058 0.123 -0.023 -0.021 0.044 -0.022 -0.019 0.041 8 N 14 -0.6885 0.7044 -0.1724 0.1186 0.344 0.9315 0.7155 0.6209 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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) 0 2-A -916.3011287 0.754596 0. 0.750017 2.153E-9 3.417E-6 0.2829614 0.3020862 -915.9990425 -915.9980983 -916.0704188 2.3542477,-8.1526628,5.7984151,-2.7621616,0.3441805,-13.1018485 C01 [X(C11H18B1I1N3)] -1.5085409 -0.3150803 -2.8845013 -0.1403617 -0.0873575 0.0214279 0.0188572 0.3634652 -0.3386793 -0.0936431 -0.2056575 -0.0265345 0.5601371 -0.0640846 -0.0430575 -0.2824937 -0.0180672 0.0481245 0.0127692 0.0312698 -0.198114 -0.0335444 0.0614475 0.0167526 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183.8221859|-11.389589|170.1432163|-0.8382136|-16.7770047|192.3222371 0.000001227 -0.000003476 0.000003147 -0.000002980 -0.000009849 0.000004345 -0.000001122 -0.000002253 -0.000002000 -0.000000895 0.000000342 0.000002125 0.000009698 -0.000007360 -0.000009574 0.000001037 0.000001794 -0.000002135 -0.000003454 -0.000000262 -0.000000093 -0.000005877 0.000009054 -0.000007386 -0.000001622 0.000001872 0.000000461 0.000002719 0.000004803 -0.000000741 -0.000003382 -0.000006651 0.000000769 -0.000000133 0.000003795 -0.000000655 0.000001794 -0.000001272 -0.000004413 0.000003271 0.000003713 0.000001724 -0.000000180 -0.000000354 0.000000798 0.000002960 -0.000002641 0.000003072 0.000002601 -0.000003454 0.000004372 0.000002266 0.000001764 -0.000000708 0.000000696 -0.000000015 0.000000287 0.000001383 0.000000794 0.000000471 -0.000005189 -0.000008096 0.000001743 0.000005371 0.000002969 -0.000001422 -0.000001338 0.000000393 0.000000161 0.000000245 0.000000211 0.000001279 -0.000000631 0.000000644 -0.000000724 0.000005082 0.000006142 -0.000005919 -0.000003040 0.000000188 0.000000269 -0.000001708 0.000000710 0.000001607 -0.000001578 -0.000000208 0.000001359 -0.000001874 0.000002739 -0.000002253 -0.000001038 -0.000000763 0.000001748 -0.000001818 0.000000260 0.000000431 0.000000228 0.000000503 0.000000607 -0.000002719 0.000003966 0.000007248 311.85326999999995 AuxInfo=1/0/N:17,13,15,1,2,11,12,5,8,6,10;22,26,30,21;34/E:(2,3)(4,5)(6,7)(9,10);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;4.3;/rA:34nC3C3HHBNHNHNC3C3C3HC3HC3HHHC3CHHHCHHHCHHHI0/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;;/rC:4.0173,-.1716,1.2408;2.9607,-.8687,1.7052;5.0567,-.4848,1.1762;2.9426,-1.8855,2.0922;2.1862,1.217,1.1447;1.7937,-.1113,1.5691;.9514,-.3821,2.0679;3.5874,1.0792,.7619;4.2483,1.8441,.7683;1.2157,1.9459,.1191;-.0763,2.1485,.4245;1.6905,2.3016,-1.0822;-.9475,2.7258,-.4826;-.3835,1.8524,1.4281;.8798,2.9108,-2.0286;2.7413,2.0639,-1.2527;-.4619,3.1251,-1.7271;-1.9909,2.8716,-.2034;1.3025,3.2018,-2.9902;-1.1251,3.5967,-2.4548;-.4627,-.7611,3.7282;-1.3595,.4329,3.6485;-.7812,1.3708,3.7003;-1.9694,.4292,2.729;-2.0761,.4572,4.4959;-.9844,-2.0856,3.2697;-.1698,-2.8025,3.0781;-1.6392,-2.5511,4.0362;-1.5894,-1.9963,2.3528;.672,-.7213,4.7008;1.2132,.2374,4.6472;.3091,-.8326,5.7436;1.3927,-1.535,4.5244;2.0034,2.9666,3.0419; Gaussian 16 2-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C11H18BIN3)] 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 0 311.85326999999995 AuxInfo=1/0/N:17,13,15,1,2,11,12,5,8,6,10;22,26,30,21;34/E:(2,3)(4,5)(6,7)(9,10);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;4.3;/rA:34nC3C3HHBNHNHNC3C3C3HC3HC3HHHC3CHHHCHHHCHHHI0/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;;/rC:4.0173,-.1716,1.2408;2.9607,-.8687,1.7052;5.0567,-.4848,1.1762;2.9426,-1.8855,2.0922;2.1862,1.217,1.1447;1.7937,-.1113,1.5691;.9514,-.3821,2.0679;3.5874,1.0792,.7619;4.2483,1.8441,.7683;1.2157,1.9459,.1191;-.0763,2.1485,.4245;1.6905,2.3016,-1.0822;-.9475,2.7258,-.4826;-.3835,1.8524,1.4281;.8798,2.9108,-2.0286;2.7413,2.0639,-1.2527;-.4619,3.1251,-1.7271;-1.9909,2.8716,-.2034;1.3025,3.2018,-2.9902;-1.1251,3.5967,-2.4548;-.4627,-.7611,3.7282;-1.3595,.4329,3.6485;-.7812,1.3708,3.7003;-1.9694,.4292,2.729;-2.0761,.4572,4.4959;-.9844,-2.0856,3.2697;-.1698,-2.8025,3.0781;-1.6392,-2.5511,4.0362;-1.5894,-1.9963,2.3528;.672,-.7213,4.7008;1.2132,.2374,4.6472;.3091,-.8326,5.7436;1.3927,-1.535,4.5244;2.0034,2.9666,3.0419; chk=73_tBuI_p_3.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 12 12 1 1 11 14 1 14 1 14 12 12 12 1 12 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 1.0078250 14.0030740 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 1 1 3 2 1 2 1 2 0 0 0 1 0 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 4.5500000 1.0000000 4.5500000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "73_tBuI_p_3.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 869 A 767 A 767 1180 869 68 67 1294.7672157600 34 34 34 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 -0.0282229234 0.000000 1.348311 0.000000 1.087565 2.195614 0.000000 2.194764 1.088053 2.696395 0.000000 2.300040 2.294355 3.337220 3.330906 0.000000 2.248496 1.397891 3.307797 2.177441 1.448632 0.000000 3.182382 2.098901 4.202281 2.495070 2.221235 1.015606 0.000000 1.406685 2.253221 2.185606 3.312815 1.459040 2.299193 3.284682 0.000000 2.083235 3.145653 2.498780 4.167401 2.187939 3.238830 4.184968 1.010904 0.000000 3.686613 3.671935 4.666878 4.642745 1.589098 2.582426 3.047524 2.605618 3.102958 0.000000 4.775665 4.468495 5.817911 5.307373 2.550608 3.148634 3.187631 3.831450 4.348916 1.343019 0.000000 4.114252 4.408396 4.918968 5.401495 2.526123 3.586384 4.203727 2.914278 3.189971 1.339759 2.327074 0.000000 6.001116 5.742856 7.007848 6.559389 3.839854 4.446604 4.446294 4.982421 5.416421 2.376842 1.383806 2.738273 0.000000 4.847539 4.320307 5.926426 5.047354 2.662250 2.935351 2.680390 4.099953 4.678546 2.068746 1.090480 3.287043 2.175182 0.000000 5.480306 5.705762 6.264798 6.651298 3.826944 4.786578 5.256313 4.297943 4.506344 2.378261 2.740953 1.387073 2.400627 3.829409 0.000000 3.583738 4.171054 4.213871 5.179436 2.602520 3.686769 4.495882 2.396646 2.530530 2.055065 3.280183 1.090821 3.826014 4.122626 2.187375 0.000000 6.303888 6.280504 7.205228 7.161192 4.347460 5.140663 5.357178 5.174623 5.482076 2.759146 2.394111 2.393015 1.394298 3.403077 1.391664 3.407572 0.000000 6.888023 6.492387 7.927045 7.227661 4.690781 5.134459 4.939926 5.938126 6.397411 3.353054 2.140712 3.827454 1.089905 2.506840 3.401925 4.913974 2.173392 0.000000 6.054024 6.431599 6.711501 7.375697 4.670995 5.657316 6.209008 4.878945 4.964606 3.354475 3.830307 2.145101 3.402550 4.917829 1.090060 2.526645 2.171277 4.326853 0.000000 7.368981 7.344349 8.249760 8.202180 5.439176 6.201654 6.371619 6.236378 6.506412 3.850887 3.389354 3.389539 2.163266 4.320796 2.161426 4.329443 1.091753 2.518695 2.517179 0.000000 5.157983 3.977917 6.087163 3.941693 4.195685 3.189861 2.213628 5.346855 6.143393 4.813589 4.419181 6.095567 5.488497 3.482385 6.958789 6.561695 6.697918 5.566818 7.997335 7.593301 0.000000 5.922160 4.912708 6.937048 5.128842 4.410857 3.816108 2.916019 5.763829 6.460174 4.623604 3.870898 5.930752 4.742674 2.810301 6.586593 6.595368 6.078705 4.602565 7.669806 6.878587 1.495382 0.000000 5.608373 4.795622 6.625441 5.201571 3.919226 3.656361 2.956312 5.272953 5.840922 4.140476 3.439807 5.463310 4.399991 2.356490 6.160365 6.117270 5.712784 4.353705 7.242760 6.554227 2.155742 1.103031 0.000000 6.198055 5.199864 7.253513 5.467260 4.516602 3.974715 3.102689 5.930419 6.671262 4.388307 3.442460 5.605898 4.078381 2.496602 6.075418 6.381042 5.421955 3.816475 7.148626 6.133363 2.164499 1.103380 1.800461 0.000000 6.936862 5.908914 7.923710 6.037642 5.474933 4.885140 3.970619 6.812095 7.471006 5.675285 4.841046 6.978828 5.586205 3.771341 7.571384 7.670445 6.960544 5.284010 8.659687 7.685913 2.162529 1.110036 1.773234 1.770306 0.000000 5.726847 4.415036 6.591005 4.104657 5.047342 3.808919 2.844999 6.099733 7.005782 5.569613 5.181478 6.733650 6.101692 4.388705 7.517368 7.180004 7.238262 6.135973 8.507274 8.067136 1.495582 2.574344 3.489076 2.754411 3.026742 0.000000 5.275292 3.927390 6.025438 3.391172 5.044303 3.657166 2.852392 5.877838 6.815106 5.763960 5.618091 6.842565 6.621565 4.943327 7.734403 7.135324 7.636179 6.802995 8.662780 8.513252 2.162388 3.494122 4.263541 3.715421 4.033598 1.101948 0.000000 6.743236 5.424262 7.568653 5.021443 6.098546 4.880927 3.910247 7.156591 8.041059 6.611899 6.129662 7.799551 6.981613 5.269671 8.541545 8.274035 8.174358 6.892312 9.545661 8.955023 2.164001 3.022029 4.028640 3.271026 3.074366 1.110332 1.772093 0.000000 6.000060 4.732255 6.916686 4.540854 5.102928 3.951281 3.023699 6.228068 7.165049 5.329112 4.815310 6.405379 5.545222 4.137848 7.026547 6.945544 6.644189 5.512927 7.995702 7.389873 2.164921 2.762783 3.715697 2.483750 3.293854 1.102150 1.786424 1.773176 0.000000 4.844026 3.772744 5.630709 3.649102 4.323802 3.381991 2.669365 5.220750 5.902145 5.329323 5.204044 6.604387 6.432109 4.295171 7.649774 6.890833 7.576120 6.637108 8.656773 8.548505 1.495046 2.562470 2.736719 3.491162 2.997095 2.579387 2.770121 3.021803 3.500408 0.000000 4.430980 3.596198 5.228977 3.745068 3.764768 3.151716 2.665578 4.630428 5.180601 4.839702 4.811027 6.108540 6.097114 3.939582 7.198855 6.362377 7.195534 6.382292 8.193013 8.196990 2.156472 2.766630 2.481728 3.720880 3.300089 3.481901 3.690015 4.035468 4.255412 1.102213 0.000000 5.870522 4.831291 6.597176 4.623528 5.373484 4.489005 3.758583 6.262592 6.887359 6.338600 6.109707 7.636971 7.280572 5.129618 8.645550 7.953263 8.489365 7.374204 9.671794 9.428151 2.159380 2.962291 3.196736 3.983887 2.984863 3.059999 3.348916 3.108717 4.056652 1.109777 1.778931 0.000000 4.419121 3.293947 5.073263 2.905226 4.429993 3.304732 2.749238 5.080029 5.803468 5.617363 5.703958 6.800114 6.978553 4.921031 7.935285 6.938686 8.014763 7.295161 8.883370 9.021236 2.162324 3.494933 3.721431 4.287796 4.000300 2.743780 2.477899 3.234689 3.717774 1.101275 1.785728 1.776041 0.000000 4.141055 4.172921 4.971529 5.032597 2.587300 3.418651 3.642758 3.357061 3.386523 3.194572 3.441722 4.189070 4.603025 3.089271 5.193797 4.450051 5.370869 5.147405 6.077280 6.355996 4.522046 4.254048 3.276364 4.724396 5.005396 5.874070 6.165037 6.685974 6.165580 4.257379 3.263429 4.960280 4.778637 0.000000 C11H18BIN3(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 0 311.85326999999995 AuxInfo=1/0/N:17,13,15,1,2,11,12,5,8,6,10;22,26,30,21;34/E:(2,3)(4,5)(6,7)(9,10);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;4.3;/rA:34nC3C3HHBNHNHNC3C3C3HC3HC3HHHC3CHHHCHHHCHHHI0/rB:s1;s1;s2;;s2s5;s6;s1s5;s8;s5;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;;/rC:.1666,-1.2256,3.0237;1.0825,-.2973,2.6814;.1709,-1.8937,3.8818;1.9967,-.0279,3.2065;-.5053,-.3062,1.0253;.6707,.3748,1.5269;1.3337,.9395,1.0043;-.9034,-1.1959,2.111;-1.4361,-2.0441,1.9742;-1.6313,.6114,.3809;-1.3469,1.4211,-.6521;-2.8565,.6118,.9231;-2.3011,2.271,-1.1832;-.3352,1.3492,-1.0528;-3.8684,1.4175,.4224;-2.9826,-.0505,1.7807;-3.5879,2.2635,-.6464;-2.0351,2.9181,-2.0189;-4.8583,1.3812,.8774;-4.3629,2.9135,-1.0572;3.0552,1.4952,-.2715;2.3948,1.7451,-1.5896;1.8056,.8705,-1.9133;1.7433,2.6352,-1.5616;3.1434,1.9337,-2.3873;3.5441,2.6645,.5224;3.7158,2.3997,1.5782;4.5118,3.0439,.132;2.8388,3.5107,.4884;3.6615,.149,-.0358;2.981,-.6586,-.3514;4.6015,.0271,-.613;3.9146,-.0074,1.0245;-.0158,-1.7233,-1.0833; 0.3635482 0.2778023 0.2437974 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 860 860 860 860 860 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -916.657268546053 -916.812967769074 -0.155699223022 -916.974636346916 -0.161668577841 -916.974902752819 -0.000266405903 -916.974962682114 -0.000059929296 -916.974977986721 -0.000015304607 -916.974978827007 -0.000000840286 -916.974978979162 -0.000000152155 -916.974979014963 -0.000000035801 -916.974979024313 -0.000000009351 -916.974979026658 -0.000000002345 -916.974979027078 -0.000000000419 -916.974979027140 -0.000000000063 -916.974979027 13 0.7548 7.291556430073e+02 -4.658831074928e+03 1.717961460057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571334978 LenY= 1570578948 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7548 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 C C H H B N H N H N C C C H C H C H H H C C H H H C H H H C H H H I 13 13 1 1 11 14 1 14 1 14 13 13 13 1 13 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.00133 -0.00003 0.00006 0.00010 -0.00021 0.03064 -0.00231 0.00089 0.00007 -0.00016 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.09366 -0.02409 0.00625 0.00532 0.02645 -0.02361 0.00600 0.02706 0.00572 -0.02332 0.00761 0.02609 0.00407 0.00000 1.49330 -0.03744 0.28491 0.45750 -0.30608 9.89959 -10.33404 0.28750 0.30885 -0.05028 -0.02317 0.01433 -0.01878 0.00945 -0.01707 -0.01274 0.01866 0.00860 0.00294 -0.01293 105.28855 -27.08162 27.94722 23.76542 118.21440 -26.53870 26.82556 120.97461 25.55802 -26.21707 33.99430 116.59845 18.20478 0.00304 0.53285 -0.01336 0.10166 0.16325 -0.10922 3.53242 -3.68744 0.10259 0.11021 -0.01794 -0.00827 0.00511 -0.00670 0.00337 -0.00609 -0.00455 0.00666 0.00307 0.00105 -0.00461 37.56957 -9.66340 9.97226 8.48009 42.18184 -9.46967 9.57203 43.16675 9.11974 -9.35490 12.13001 41.60523 6.49592 0.00109 0.49811 -0.01249 0.09504 0.15261 -0.10210 3.30215 -3.44707 0.09590 0.10302 -0.01677 -0.00773 0.00478 -0.00626 0.00315 -0.00569 -0.00425 0.00622 0.00287 0.00098 -0.00431 35.12048 -9.03346 9.32219 7.92729 39.43208 -8.85236 8.94804 40.35279 8.52524 -8.74507 11.33928 38.89306 6.07246 0.00101 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 -0.001501 -0.001966 -0.000485 -0.002010 0.002440 0.016896 0.016085 0.000926 0.000372 0.002769 0.003229 0.001236 0.001655 0.005857 0.000939 0.000947 0.000869 0.001226 0.000587 0.000625 0.594799 -0.007406 -0.001121 -0.000508 -0.005404 -0.001107 -0.003963 0.001803 -0.009062 0.005141 -0.009340 0.002775 -0.001773 0.000423 0.002081 -0.000966 0.000048 -0.001523 -0.000925 -0.013535 -0.015312 -0.000256 0.000099 -0.001422 -0.001755 -0.000669 -0.000881 -0.003608 -0.000480 -0.000496 -0.000410 -0.000677 -0.000301 -0.000298 -0.499221 -0.009737 -0.007562 -0.001626 -0.007430 0.007581 -0.004167 0.003627 0.014546 0.006226 0.017133 0.003585 0.003539 0.000923 -0.000580 0.002932 0.000438 0.003533 -0.001514 -0.003361 -0.000773 -0.000670 -0.000471 -0.001347 -0.001474 -0.000567 -0.000774 -0.002249 -0.000459 -0.000451 -0.000459 -0.000549 -0.000286 -0.000327 -0.095579 0.017143 0.008684 0.002133 0.012834 -0.006474 0.008130 -0.005429 -0.005484 -0.011367 -0.007794 -0.006360 -0.001767 -0.001346 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 0.000571 0.002112 0.000509 0.000488 0.004010 0.033780 0.021703 0.001907 0.001002 0.000710 0.000022 0.000279 -0.000427 0.000299 -0.000038 0.000356 -0.000152 -0.000612 -0.000004 -0.000208 0.211752 -0.000427 0.002990 -0.006476 -0.000162 0.013411 0.004111 0.009824 -0.000056 -0.012993 -0.001230 -0.010165 -0.007721 0.002346 -0.001386 -0.001214 -0.000626 -0.000981 0.000144 -0.042168 -0.034358 -0.001589 -0.000500 -0.000380 0.000779 -0.000263 0.000470 0.002795 -0.000122 -0.000458 0.000163 0.000742 -0.000108 0.000129 -0.708351 0.004578 0.010547 0.008887 0.000267 0.004398 0.007664 0.001823 -0.001003 -0.001911 -0.000739 -0.003039 0.006205 0.000766 -0.000412 -0.004771 -0.000954 -0.002721 0.000728 -0.025786 -0.017053 -0.001049 -0.000416 -0.000228 0.000085 0.000080 -0.000182 -0.000074 -0.000072 -0.000127 0.000126 -0.000244 -0.000007 -0.000029 -0.132731 -0.007230 0.006071 -0.009466 -0.004287 0.008976 0.009866 0.004425 0.007573 -0.001257 0.002035 0.000871 -0.009981 0.000853 0.8165 -0.0499 0.5752 -0.5302 0.3296 0.7812 0.2286 0.9428 -0.2426 -0.0025 2.0E-4 0.0023 -0.337 0.025 0.312 -0.12 0.009 0.111 -0.112 0.008 0.104 1 C 13 -0.4263 0.7955 0.4306 0.8701 0.2304 0.4358 -0.2474 -0.5604 0.7904 -0.0047 -0.002 0.0067 -0.628 -0.27 0.898 -0.224 -0.096 0.321 -0.21 -0.09 0.3 2 C 13 0.9287 -0.2186 0.2995 -0.0185 0.7794 0.6263 -0.3703 -0.5872 0.7198 -8.0E-4 -7.0E-4 0.0015 -0.43 -0.39 0.82 -0.154 -0.139 0.293 -0.144 -0.13 0.274 3 H 1 -0.1005 0.9179 0.384 0.9825 0.0308 0.1835 -0.1566 -0.3957 0.9049 -0.0027 -0.0022 0.0049 -1.448 -1.162 2.61 -0.517 -0.415 0.931 -0.483 -0.388 0.871 4 H 1 -0.5264 0.817 -0.2355 -0.1951 0.1535 0.9687 0.8275 0.5559 0.0786 -0.0037 -0.0014 0.0051 -0.637 -0.244 0.881 -0.227 -0.087 0.314 -0.212 -0.082 0.294 5 B 11 0.6917 -0.2564 0.6751 -0.1607 0.8568 0.49 0.704 0.4475 -0.5515 -0.0368 -0.0346 0.0714 -1.418 -1.335 2.754 -0.506 -0.476 0.983 -0.473 -0.445 0.918 6 N 14 0.6126 0.0145 0.7902 -0.3006 0.929 0.216 0.731 0.3699 -0.5735 -0.0277 -0.0263 0.054 -14.791 -14.032 28.823 -5.278 -5.007 10.285 -4.934 -4.681 9.614 7 H 1 0.6829 -0.525 0.508 -0.0386 0.6685 0.7427 0.7295 0.5268 -0.4363 -0.0017 -0.0015 0.0033 -0.066 -0.059 0.125 -0.024 -0.021 0.045 -0.022 -0.02 0.042 8 N 14 -0.6865 0.71 -0.157 0.1284 0.3308 0.9349 0.7157 0.6217 -0.3183 -8.0E-4 -7.0E-4 0.0015 -0.416 -0.366 0.782 -0.148 -0.131 0.279 -0.139 -0.122 0.261 9 H 1 -0.0894 0.8408 0.534 0.1692 -0.5155 0.84 0.9815 0.1654 -0.0962 -0.0016 -0.0013 0.0029 -0.063 -0.05 0.113 -0.023 -0.018 0.04 -0.021 -0.017 0.038 10 N 14 0.0559 0.9205 -0.3866 -0.1494 0.3906 0.9084 0.9872 0.007 0.1594 -0.0018 -0.0016 0.0034 -0.24 -0.21 0.45 -0.086 -0.075 0.161 -0.08 -0.07 0.15 11 C 13 -0.1837 0.8269 -0.5315 0.0383 0.5463 0.8367 0.9822 0.1333 -0.132 -8.0E-4 -5.0E-4 0.0013 -0.105 -0.071 0.176 -0.037 -0.025 0.063 -0.035 -0.024 0.059 12 C 13 0.0369 0.8349 0.5491 -0.2472 -0.5248 0.8146 0.9683 -0.1658 0.187 -0.001 -8.0E-4 0.0018 -0.137 -0.107 0.244 -0.049 -0.038 0.087 -0.046 -0.036 0.081 13 C 13 -0.107 0.9592 0.2617 -0.278 -0.2816 0.9184 0.9546 0.0255 0.2968 -0.0037 -0.0031 0.0067 -1.954 -1.639 3.593 -0.697 -0.585 1.282 -0.652 -0.547 1.198 14 H 1 0.0739 0.7337 0.6754 0.0476 -0.6791 0.7325 0.9961 -0.022 -0.0851 -6.0E-4 -4.0E-4 0.001 -0.074 -0.054 0.128 -0.026 -0.019 0.046 -0.025 -0.018 0.043 15 C 13 0.0821 0.6323 0.7704 -0.3479 0.7425 -0.5724 0.9339 0.2211 -0.2809 -6.0E-4 -6.0E-4 0.0012 -0.322 -0.302 0.624 -0.115 -0.108 0.223 -0.108 -0.101 0.208 16 H 1 -0.1504 -0.6351 0.7577 0.0097 0.7654 0.6435 0.9886 -0.1042 0.1089 -6.0E-4 -3.0E-4 9.0E-4 -0.08 -0.041 0.121 -0.029 -0.015 0.043 -0.027 -0.014 0.04 17 C 13 0.1103 0.8968 0.4284 -0.4119 -0.351 0.8409 0.9045 -0.2693 0.3307 -9.0E-4 -8.0E-4 0.0017 -0.464 -0.433 0.896 -0.165 -0.154 0.32 -0.155 -0.144 0.299 18 H 1 0.0832 0.7426 0.6646 0.0879 -0.6697 0.7374 0.9926 -0.0029 -0.121 -3.0E-4 -3.0E-4 6.0E-4 -0.164 -0.156 0.32 -0.059 -0.056 0.114 -0.055 -0.052 0.107 19 H 1 -0.0233 0.4461 0.8947 0.2444 0.8703 -0.4276 0.9694 -0.2087 0.1293 -3.0E-4 -3.0E-4 7.0E-4 -0.184 -0.183 0.367 -0.066 -0.065 0.131 -0.061 -0.061 0.122 20 H 1 0.1155 0.8857 0.4496 0.5341 -0.437 0.7237 0.8375 0.1566 -0.5236 -0.539 -0.5382 1.0772 -72.327 -72.224 144.552 -25.808 -25.771 51.58 -24.126 -24.091 48.217 21 C 13 -0.1911 0.9445 0.2671 0.9676 0.2271 -0.1108 0.1653 -0.2373 0.9573 -0.0117 -0.008 0.0197 -1.569 -1.078 2.647 -0.56 -0.384 0.944 -0.523 -0.359 0.883 22 C 13 0.18 0.8984 -0.4006 0.8396 -0.3525 -0.4133 0.5125 0.262 0.8178 -0.0097 -0.0076 0.0172 -5.16 -4.038 9.197 -1.841 -1.441 3.282 -1.721 -1.347 3.068 23 H 1 -0.2168 0.6709 0.7092 0.8167 0.5226 -0.2447 0.5348 -0.5261 0.6612 -0.0095 -0.0073 0.0169 -5.089 -3.903 8.992 -1.816 -1.393 3.208 -1.698 -1.302 2.999 24 H 1 0.0364 0.9795 0.1982 0.9992 -0.0327 -0.0223 0.0154 -0.1988 0.9799 -0.0083 -0.0054 0.0137 -4.43 -2.884 7.314 -1.581 -1.029 2.61 -1.478 -0.962 2.44 25 H 1 -0.5265 0.6223 -0.5793 -0.6582 0.133 0.741 0.5382 0.7714 0.3395 -0.0121 -0.0088 0.0209 -1.626 -1.177 2.803 -0.58 -0.42 1.0 -0.543 -0.393 0.935 26 C 13 0.0515 0.8637 -0.5014 0.9234 -0.2324 -0.3055 0.3804 0.4473 0.8095 -0.0096 -0.0075 0.0172 -5.149 -4.019 9.168 -1.837 -1.434 3.271 -1.717 -1.341 3.058 27 H 1 -0.485 0.6204 -0.6164 -0.5939 0.2837 0.7528 0.6419 0.7312 0.2309 -0.0084 -0.0052 0.0136 -4.508 -2.775 7.282 -1.608 -0.99 2.599 -1.504 -0.926 2.429 28 H 1 0.8624 -0.1496 0.4836 -0.5061 -0.2816 0.8152 -0.0142 0.9478 0.3186 -0.0096 -0.0075 0.0171 -5.13 -3.989 9.119 -1.83 -1.424 3.254 -1.711 -1.331 3.042 29 H 1 0.3019 0.2726 0.9135 0.6547 0.6373 -0.4065 -0.693 0.7208 0.0139 -0.0124 -0.0063 0.0187 -1.66 -0.848 2.509 -0.592 -0.303 0.895 -0.554 -0.283 0.837 30 C 13 0.9343 0.0159 0.356 -0.3531 -0.0937 0.9309 -0.0481 0.9955 0.0819 -0.0096 -0.0077 0.0174 -5.145 -4.118 9.263 -1.836 -1.469 3.305 -1.716 -1.374 3.09 31 H 1 0.589 0.4492 0.6718 -0.4141 -0.5461 0.7282 -0.6939 0.7071 0.1356 -0.0084 -0.0053 0.0137 -4.504 -2.82 7.324 -1.607 -1.006 2.613 -1.503 -0.941 2.443 32 H 1 -0.0721 0.5802 0.8113 0.8769 0.4245 -0.2256 -0.4753 0.6951 -0.5394 -0.0095 -0.0071 0.0166 -5.045 -3.792 8.837 -1.8 -1.353 3.153 -1.683 -1.265 2.948 33 H 1 PT4914.100S Mon Sep 2 14:48:07 2024 -14.53585 -14.41690 -14.41334 -10.38045 -10.37951 -10.35930 -10.34656 -10.34554 -10.29378 -10.28725 -10.28527 -10.27892 -10.27584 -10.26483 -6.88494 -6.87118 -4.88552 -4.88216 -4.88178 -1.92034 -1.91950 -1.91919 -1.91626 -1.91625 -1.12909 -1.03476 -0.96294 -0.94533 -0.91987 -0.90449 -0.79668 -0.78971 -0.78790 -0.78153 -0.77779 -0.70663 -0.68698 -0.65637 -0.64994 -0.62871 -0.62654 -0.60863 -0.59681 -0.56872 -0.56136 -0.54086 -0.52918 -0.52702 -0.52443 -0.51388 -0.49900 -0.49058 -0.47211 -0.46917 -0.46537 -0.46430 -0.45900 -0.44633 -0.42684 -0.42549 -0.42396 -0.39364 -0.35753 -0.32061 -0.27743 -0.27594 -0.25535 -0.23359 -0.02816 0.00399 0.09104 0.10133 0.11429 0.12173 0.12702 0.13185 0.14298 0.14498 0.15036 0.15873 0.16404 0.16893 0.17276 0.17408 0.17949 0.18520 0.18759 0.19713 0.20227 0.21029 0.21241 0.22194 0.22418 0.23033 0.23633 0.23869 0.24126 0.24896 0.25340 0.25574 0.26008 0.26521 0.27375 0.27516 0.27912 0.28398 0.28593 0.29543 0.30365 0.30489 0.31385 0.31632 0.32259 0.32487 0.34372 0.34669 0.35212 0.35810 0.36531 0.37585 0.37966 0.38985 0.39014 0.39519 0.40218 0.40372 0.40496 0.41001 0.41504 0.42540 0.43747 0.44306 0.44449 0.44552 0.45415 0.45721 0.46515 0.46844 0.47211 0.48194 0.48553 0.49053 0.49379 0.49934 0.50028 0.51053 0.51254 0.51734 0.51873 0.52092 0.52955 0.53402 0.53806 0.54149 0.54458 0.55498 0.55705 0.56375 0.56715 0.57457 0.57889 0.58612 0.58894 0.59756 0.60291 0.60916 0.61150 0.61937 0.62841 0.63215 0.64226 0.65343 0.65831 0.66851 0.67130 0.68225 0.68355 0.69416 0.69580 0.69787 0.70817 0.70890 0.71590 0.72128 0.73167 0.73625 0.74991 0.75386 0.76772 0.77622 0.77805 0.78821 0.79929 0.80965 0.81559 0.81881 0.82800 0.83301 0.84259 0.85211 0.85483 0.86770 0.88227 0.88425 0.89296 0.89467 0.90077 0.91048 0.91780 0.92688 0.93567 0.94461 0.95453 0.97371 0.98048 0.99684 1.00214 1.00621 1.00848 1.01324 1.01640 1.01803 1.01946 1.02887 1.03384 1.04198 1.04224 1.04945 1.05450 1.05958 1.06140 1.07336 1.07708 1.08410 1.09310 1.09682 1.10860 1.11500 1.11800 1.12818 1.12977 1.14348 1.15083 1.16329 1.16748 1.16862 1.17364 1.18314 1.19077 1.19640 1.21041 1.21765 1.22594 1.23224 1.23947 1.24150 1.24759 1.25229 1.25852 1.26799 1.27210 1.27686 1.28486 1.29061 1.29902 1.30643 1.31098 1.32314 1.33487 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2.15351 2.17744 2.18760 2.20531 2.21218 2.22278 2.25814 2.27160 2.30263 2.32191 2.32292 2.34611 2.36398 2.36715 2.37467 2.38551 2.38623 2.39758 2.41272 2.41529 2.43259 2.44462 2.46045 2.46704 2.47211 2.49830 2.50372 2.51037 2.52831 2.56539 2.57222 2.57999 2.58832 2.60403 2.62742 2.63616 2.64102 2.65241 2.67846 2.68859 2.69380 2.69997 2.70963 2.71226 2.72902 2.73482 2.73940 2.75681 2.76790 2.77502 2.78150 2.79581 2.81440 2.83883 2.84479 2.85045 2.85756 2.85832 2.87299 2.88089 2.88577 2.89308 2.90062 2.90425 2.90964 2.92869 2.93327 2.94475 2.95131 2.96064 2.96292 2.96815 2.97189 2.98987 2.99924 3.00820 3.01318 3.02699 3.03274 3.04538 3.04905 3.05157 3.06515 3.07038 3.07523 3.08461 3.08667 3.09623 3.09914 3.10196 3.11988 3.12375 3.12714 3.13553 3.14638 3.15271 3.15786 3.16350 3.16941 3.17560 3.17968 3.18658 3.18797 3.19921 3.20828 3.21554 3.21993 3.22448 3.23377 3.23988 3.24469 3.25075 3.25682 3.26389 3.26902 3.27934 3.28911 3.29205 3.30113 3.32257 3.32480 3.32671 3.33949 3.35183 3.35584 3.35866 3.36183 3.36706 3.37756 3.37969 3.39277 3.39879 3.41538 3.42251 3.42660 3.43935 3.44917 3.45207 3.45904 3.46625 3.46920 3.47631 3.48353 3.49156 3.49398 3.50529 3.50945 3.51271 3.52315 3.52378 3.53233 3.54085 3.54258 3.55436 3.56346 3.56730 3.58635 3.58834 3.59744 3.60080 3.61157 3.62089 3.63261 3.64280 3.64696 3.65921 3.66067 3.66928 3.67419 3.69686 3.69982 3.70747 3.72340 3.73225 3.74520 3.74873 3.75229 3.76262 3.77336 3.78176 3.79899 3.80528 3.82709 3.83522 3.83998 3.84513 3.85964 3.86299 3.86676 3.87703 3.87873 3.88815 3.88946 3.90354 3.93105 3.93475 3.93709 3.95555 3.96813 3.97312 3.97692 3.99200 3.99320 3.99739 3.99996 4.01744 4.02652 4.03135 4.04047 4.04400 4.05906 4.06765 4.07022 4.07960 4.08598 4.09346 4.10618 4.11768 4.11845 4.12802 4.13700 4.13821 4.15372 4.16017 4.17826 4.18506 4.19291 4.19882 4.21126 4.21433 4.22635 4.23642 4.25290 4.25799 4.26303 4.26882 4.28650 4.29035 4.30484 4.30905 4.32296 4.32655 4.33434 4.33762 4.34733 4.35963 4.37330 4.39002 4.39163 4.40381 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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)|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) GINC-NODO01 CECILIA 2024-09-02T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-916.974979 S2=0.754818 S2-1=0. S2A=0.750019 RMSD=9.990e-09 Dipole=-1.5263739,-0.3264999,-2.8704798 Quadrupole=2.4700278,-8.5469094,6.0768816,-2.8269805,0.3940412,-13.5287888 PG=C01 [X(C11H18B1I1N3)] 0 4.0172526521 -0.1716487108 1.2407808665 0 2.9606832855 -0.8687405991 1.7051803368 0 5.0567492724 -0.4848140966 1.1761939279 0 2.9425965333 -1.8854810359 2.0921817271 0 2.1862051896 1.2169556343 1.144715949 0 1.7936702416 -0.111340407 1.5690749239 0 0.9514395611 -0.3821252276 2.0678510218 0 3.5873636079 1.0791913527 0.7618670233 0 4.2482621095 1.8441085566 0.7683128208 0 1.2156926514 1.9459362424 0.1190815113 0 -0.0763438537 2.1485200175 0.4245350761 0 1.6904740247 2.3016135984 -1.0821801364 0 -0.9474628923 2.7257692212 -0.4825783943 0 -0.3835238492 1.8523878452 1.4280750324 0 0.8797501893 2.9107524233 -2.0285673487 0 2.7413426458 2.0639346748 -1.2526905805 0 -0.4618617802 3.1250508364 -1.7270993811 0 -1.9908691769 2.8716336043 -0.2034357344 0 1.3025208599 3.2017673321 -2.9902353158 0 -1.1251356191 3.5967019367 -2.4547925139 0 -0.4627279559 -0.7610948939 3.7281712059 0 -1.359478792 0.4329155304 3.6485255467 0 -0.781238296 1.3708046055 3.7002871008 0 -1.9693939476 0.4291865185 2.7290494605 0 -2.0760817985 0.4571786132 4.4959160503 0 -0.9844343749 -2.0856337807 3.2697121356 0 -0.1698117428 -2.8025377611 3.0780680928 0 -1.6391743067 -2.551062305 4.0362160455 0 -1.5894181142 -1.9963150634 2.3527868022 0 0.6719862226 -0.7212640852 4.7007964642 0 1.2132062199 0.2374220885 4.6471815149 0 0.3090926413 -0.8326062826 5.7436368187 0 1.3927494388 -1.5350061268 4.5243570698 0 2.0034378234 2.9666351036 3.0419088005