Rep:Mod:JON1805
Aromaticity Project
Jonathan Shute
Optimisations
Item Value Threshold Converged?
Maximum Force 0.000071 0.000450 YES
RMS Force 0.000019 0.000300 YES
Maximum Displacement 0.000124 0.001800 YES
RMS Displacement 0.000049 0.001200 YES
Predicted change in Energy=-2.212397D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3963 -DE/DX = 0.0 !
! R2 R(1,6) 1.3962 -DE/DX = 0.0001 !
! R3 R(1,7) 1.0864 -DE/DX = 0.0 !
! R4 R(2,3) 1.3962 -DE/DX = 0.0001 !
! R5 R(2,8) 1.0864 -DE/DX = 0.0 !
! R6 R(3,4) 1.3963 -DE/DX = 0.0 !
! R7 R(3,9) 1.0864 -DE/DX = 0.0 !
! R8 R(4,5) 1.3962 -DE/DX = 0.0001 !
! R9 R(4,10) 1.0864 -DE/DX = 0.0 !
! R10 R(5,6) 1.3963 -DE/DX = 0.0 !
! R11 R(5,11) 1.0864 -DE/DX = 0.0 !
! R12 R(6,12) 1.0864 -DE/DX = 0.0 !
! A1 A(2,1,6) 120.0009 -DE/DX = 0.0 !
! A2 A(2,1,7) 119.9975 -DE/DX = 0.0 !
! A3 A(6,1,7) 120.0017 -DE/DX = 0.0 !
! A4 A(1,2,3) 120.0012 -DE/DX = 0.0 !
! A5 A(1,2,8) 119.9967 -DE/DX = 0.0 !
! A6 A(3,2,8) 120.0021 -DE/DX = 0.0 !
! A7 A(2,3,4) 119.9979 -DE/DX = 0.0 !
! A8 A(2,3,9) 120.0052 -DE/DX = 0.0 !
! A9 A(4,3,9) 119.9969 -DE/DX = 0.0 !
! A10 A(3,4,5) 120.0008 -DE/DX = 0.0 !
! A11 A(3,4,10) 119.9941 -DE/DX = 0.0 !
! A12 A(5,4,10) 120.0051 -DE/DX = 0.0 !
! A13 A(4,5,6) 120.0012 -DE/DX = 0.0 !
! A14 A(4,5,11) 120.0039 -DE/DX = 0.0 !
! A15 A(6,5,11) 119.9948 -DE/DX = 0.0 !
! A16 A(1,6,5) 119.9979 -DE/DX = 0.0 !
! A17 A(1,6,12) 120.0044 -DE/DX = 0.0 !
! A18 A(5,6,12) 119.9976 -DE/DX = 0.0 !
! D1 D(6,1,2,3) 0.0034 -DE/DX = 0.0 !
! D2 D(6,1,2,8) -180.0015 -DE/DX = 0.0 !
! D3 D(7,1,2,3) 180.0033 -DE/DX = 0.0 !
! D4 D(7,1,2,8) -0.0017 -DE/DX = 0.0 !
! D5 D(2,1,6,5) 0.0015 -DE/DX = 0.0 !
! D6 D(2,1,6,12) -180.0006 -DE/DX = 0.0 !
! D7 D(7,1,6,5) 180.0016 -DE/DX = 0.0 !
! D8 D(7,1,6,12) -0.0005 -DE/DX = 0.0 !
! D9 D(1,2,3,4) -0.006 -DE/DX = 0.0 !
! D10 D(1,2,3,9) -180.0022 -DE/DX = 0.0 !
! D11 D(8,2,3,4) -180.0011 -DE/DX = 0.0 !
! D12 D(8,2,3,9) 0.0027 -DE/DX = 0.0 !
! D13 D(2,3,4,5) 0.0037 -DE/DX = 0.0 !
! D14 D(2,3,4,10) 180.0024 -DE/DX = 0.0 !
! D15 D(9,3,4,5) 179.9999 -DE/DX = 0.0 !
! D16 D(9,3,4,10) -0.0014 -DE/DX = 0.0 !
! D17 D(3,4,5,6) 0.0012 -DE/DX = 0.0 !
! D18 D(3,4,5,11) -180.0014 -DE/DX = 0.0 !
! D19 D(10,4,5,6) 180.0025 -DE/DX = 0.0 !
! D20 D(10,4,5,11) -0.0001 -DE/DX = 0.0 !
! D21 D(4,5,6,1) -0.0038 -DE/DX = 0.0 !
! D22 D(4,5,6,12) -180.0017 -DE/DX = 0.0 !
! D23 D(11,5,6,1) 179.9988 -DE/DX = 0.0 !
! D24 D(11,5,6,12) 0.0009 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
Low frequencies --- -5.1642 -0.0006 -0.0001 0.0009 13.0466 16.7439 Low frequencies --- 414.1402 414.9607 621.1690
Low frequencies are within the approximate range of +/-15 which is reasonable considering the basis set used. (A 321G basis set might have given frequencies at 50).
Borobenzene Optimisation
Low frequencies --- -8.9450 -0.0003 0.0004 0.0005 3.0135 12.7814 Low frequencies --- 245.7103 344.9073 500.7868
DOI:10042/20740 (frequency)
DOI:10042/20741 (B3YLP 631G(d,p))
DOI:10042/20777 (Pop analysis)
Item Value Threshold Converged?
Maximum Force 0.000072 0.000450 YES
RMS Force 0.000021 0.000300 YES
Maximum Displacement 0.000567 0.001800 YES
RMS Displacement 0.000126 0.001200 YES
Predicted change in Energy=-7.159377D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3767 -DE/DX = 0.0 !
! R2 R(1,6) 1.5501 -DE/DX = 0.0 !
! R3 R(1,7) 1.0891 -DE/DX = 0.0 !
! R4 R(2,3) 1.4202 -DE/DX = 0.0 !
! R5 R(2,8) 1.0888 -DE/DX = 0.0 !
! R6 R(3,4) 1.4203 -DE/DX = 0.0 !
! R7 R(3,9) 1.0878 -DE/DX = -0.0001 !
! R8 R(4,5) 1.3766 -DE/DX = 0.0 !
! R9 R(4,10) 1.0888 -DE/DX = 0.0 !
! R10 R(5,6) 1.5501 -DE/DX = 0.0 !
! R11 R(5,11) 1.0891 -DE/DX = 0.0 !
! R12 R(6,12) 1.1952 -DE/DX = 0.0 !
! A1 A(2,1,6) 119.5112 -DE/DX = 0.0 !
! A2 A(2,1,7) 117.642 -DE/DX = 0.0 !
! A3 A(6,1,7) 122.8467 -DE/DX = 0.0 !
! A4 A(1,2,3) 121.0915 -DE/DX = 0.0 !
! A5 A(1,2,8) 121.3814 -DE/DX = 0.0 !
! A6 A(3,2,8) 117.5271 -DE/DX = 0.0 !
! A7 A(2,3,4) 123.1071 -DE/DX = 0.0 !
! A8 A(2,3,9) 118.4469 -DE/DX = 0.0 !
! A9 A(4,3,9) 118.446 -DE/DX = 0.0 !
! A10 A(3,4,5) 121.093 -DE/DX = 0.0 !
! A11 A(3,4,10) 117.5249 -DE/DX = 0.0 !
! A12 A(5,4,10) 121.3821 -DE/DX = 0.0 !
! A13 A(4,5,6) 119.5112 -DE/DX = 0.0 !
! A14 A(4,5,11) 117.6372 -DE/DX = 0.0 !
! A15 A(6,5,11) 122.8516 -DE/DX = 0.0 !
! A16 A(1,6,5) 115.6859 -DE/DX = 0.0 !
! A17 A(1,6,12) 122.1569 -DE/DX = 0.0 !
! A18 A(5,6,12) 122.1572 -DE/DX = 0.0 !
! D1 D(6,1,2,3) -0.0255 -DE/DX = 0.0 !
! D2 D(6,1,2,8) 179.9633 -DE/DX = 0.0 !
! D3 D(7,1,2,3) -179.9911 -DE/DX = 0.0 !
! D4 D(7,1,2,8) -0.0023 -DE/DX = 0.0 !
! D5 D(2,1,6,5) 0.0449 -DE/DX = 0.0 !
! D6 D(2,1,6,12) -179.992 -DE/DX = 0.0 !
! D7 D(7,1,6,5) 180.0086 -DE/DX = 0.0 !
! D8 D(7,1,6,12) -0.0283 -DE/DX = 0.0 !
! D9 D(1,2,3,4) -0.0012 -DE/DX = 0.0 !
! D10 D(1,2,3,9) -179.9959 -DE/DX = 0.0 !
! D11 D(8,2,3,4) -179.9904 -DE/DX = 0.0 !
! D12 D(8,2,3,9) 0.0149 -DE/DX = 0.0 !
! D13 D(2,3,4,5) 0.0059 -DE/DX = 0.0 !
! D14 D(2,3,4,10) -179.983 -DE/DX = 0.0 !
! D15 D(9,3,4,5) 180.0007 -DE/DX = 0.0 !
! D16 D(9,3,4,10) 0.0117 -DE/DX = 0.0 !
! D17 D(3,4,5,6) 0.0166 -DE/DX = 0.0 !
! D18 D(3,4,5,11) -179.9859 -DE/DX = 0.0 !
! D19 D(10,4,5,6) 180.0052 -DE/DX = 0.0 !
! D20 D(10,4,5,11) 0.0027 -DE/DX = 0.0 !
! D21 D(4,5,6,1) -0.0405 -DE/DX = 0.0 !
! D22 D(4,5,6,12) 179.9965 -DE/DX = 0.0 !
! D23 D(11,5,6,1) 179.9621 -DE/DX = 0.0 !
! D24 D(11,5,6,12) -0.0009 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
Borobenzene Reoptimisation
DOI:10042/20907 (Boro optimisation 631Gdp)
DOI:10042/20909 (Boro freq)
DOI:10042/20910 (Pop analysis)
Low frequencies --- -2.4461 -0.0008 -0.0004 -0.0004 6.7931 8.6784 Low frequencies --- 371.2420 404.5571 565.2273
Item Value Threshold Converged?
Maximum Force 0.000048 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.000526 0.001800 YES
RMS Displacement 0.000157 0.001200 YES
Predicted change in Energy=-3.252976D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3989 -DE/DX = 0.0 !
! R2 R(1,6) 1.5141 -DE/DX = 0.0 !
! R3 R(1,7) 1.0968 -DE/DX = 0.0 !
! R4 R(2,3) 1.4051 -DE/DX = 0.0 !
! R5 R(2,8) 1.0969 -DE/DX = 0.0 !
! R6 R(3,4) 1.4052 -DE/DX = 0.0 !
! R7 R(3,9) 1.0915 -DE/DX = 0.0 !
! R8 R(4,5) 1.3988 -DE/DX = 0.0 !
! R9 R(4,10) 1.0969 -DE/DX = 0.0 !
! R10 R(5,6) 1.5141 -DE/DX = 0.0 !
! R11 R(5,11) 1.0968 -DE/DX = 0.0 !
! R12 R(6,12) 1.2186 -DE/DX = 0.0 !
! A1 A(2,1,6) 120.0639 -DE/DX = 0.0 !
! A2 A(2,1,7) 116.0054 -DE/DX = 0.0 !
! A3 A(6,1,7) 123.9308 -DE/DX = 0.0 !
! A4 A(1,2,3) 122.1819 -DE/DX = 0.0 !
! A5 A(1,2,8) 120.3553 -DE/DX = 0.0 !
! A6 A(3,2,8) 117.4628 -DE/DX = 0.0 !
! A7 A(2,3,4) 120.4114 -DE/DX = 0.0 !
! A8 A(2,3,9) 119.7912 -DE/DX = 0.0 !
! A9 A(4,3,9) 119.7974 -DE/DX = 0.0 !
! A10 A(3,4,5) 122.1782 -DE/DX = 0.0 !
! A11 A(3,4,10) 117.4619 -DE/DX = 0.0 !
! A12 A(5,4,10) 120.3599 -DE/DX = 0.0 !
! A13 A(4,5,6) 120.0694 -DE/DX = 0.0 !
! A14 A(4,5,11) 115.9993 -DE/DX = 0.0 !
! A15 A(6,5,11) 123.9313 -DE/DX = 0.0 !
! A16 A(1,6,5) 115.0952 -DE/DX = 0.0 !
! A17 A(1,6,12) 122.4563 -DE/DX = 0.0 !
! A18 A(5,6,12) 122.4485 -DE/DX = 0.0 !
! D1 D(6,1,2,3) -0.0152 -DE/DX = 0.0 !
! D2 D(6,1,2,8) 179.9988 -DE/DX = 0.0 !
! D3 D(7,1,2,3) -180.0143 -DE/DX = 0.0 !
! D4 D(7,1,2,8) -0.0003 -DE/DX = 0.0 !
! D5 D(2,1,6,5) 0.0031 -DE/DX = 0.0 !
! D6 D(2,1,6,12) -179.994 -DE/DX = 0.0 !
! D7 D(7,1,6,5) 180.0022 -DE/DX = 0.0 !
! D8 D(7,1,6,12) 0.005 -DE/DX = 0.0 !
! D9 D(1,2,3,4) 0.0181 -DE/DX = 0.0 !
! D10 D(1,2,3,9) 180.0154 -DE/DX = 0.0 !
! D11 D(8,2,3,4) -179.9955 -DE/DX = 0.0 !
! D12 D(8,2,3,9) 0.0018 -DE/DX = 0.0 !
! D13 D(2,3,4,5) -0.0083 -DE/DX = 0.0 !
! D14 D(2,3,4,10) -180.0019 -DE/DX = 0.0 !
! D15 D(9,3,4,5) -180.0057 -DE/DX = 0.0 !
! D16 D(9,3,4,10) 0.0008 -DE/DX = 0.0 !
! D17 D(3,4,5,6) -0.0036 -DE/DX = 0.0 !
! D18 D(3,4,5,11) 180.0088 -DE/DX = 0.0 !
! D19 D(10,4,5,6) -180.0102 -DE/DX = 0.0 !
! D20 D(10,4,5,11) 0.0022 -DE/DX = 0.0 !
! D21 D(4,5,6,1) 0.0059 -DE/DX = 0.0 !
! D22 D(4,5,6,12) -179.9969 -DE/DX = 0.0 !
! D23 D(11,5,6,1) 179.9925 -DE/DX = 0.0 !
! D24 D(11,5,6,12) -0.0103 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
Nitro Optimisation
Item Value Threshold Converged?
Maximum Force 0.000197 0.000450 YES
RMS Force 0.000066 0.000300 YES
Maximum Displacement 0.001175 0.001800 YES
RMS Displacement 0.000374 0.001200 YES
Predicted change in Energy=-4.390349D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3647 -DE/DX = 0.0001 !
! R2 R(1,6) 1.3995 -DE/DX = 0.0001 !
! R3 R(1,7) 1.0825 -DE/DX = -0.0001 !
! R4 R(2,3) 1.4224 -DE/DX = -0.0002 !
! R5 R(2,8) 1.0857 -DE/DX = 0.0 !
! R6 R(3,4) 1.4224 -DE/DX = -0.0002 !
! R7 R(3,9) 1.0823 -DE/DX = 0.0 !
! R8 R(4,5) 1.3648 -DE/DX = 0.0001 !
! R9 R(4,10) 1.0857 -DE/DX = 0.0 !
! R10 R(5,6) 1.3995 -DE/DX = 0.0001 !
! R11 R(5,11) 1.0825 -DE/DX = -0.0001 !
! R12 R(6,12) 1.0054 -DE/DX = -0.0001 !
! A1 A(2,1,6) 119.9247 -DE/DX = -0.0001 !
! A2 A(2,1,7) 123.9448 -DE/DX = 0.0001 !
! A3 A(6,1,7) 116.1305 -DE/DX = 0.0 !
! A4 A(1,2,3) 121.2213 -DE/DX = 0.0 !
! A5 A(1,2,8) 118.2388 -DE/DX = 0.0001 !
! A6 A(3,2,8) 120.5399 -DE/DX = 0.0 !
! A7 A(2,3,4) 117.4152 -DE/DX = 0.0002 !
! A8 A(2,3,9) 121.2961 -DE/DX = -0.0001 !
! A9 A(4,3,9) 121.2887 -DE/DX = -0.0001 !
! A10 A(3,4,5) 121.2199 -DE/DX = 0.0 !
! A11 A(3,4,10) 120.5514 -DE/DX = 0.0 !
! A12 A(5,4,10) 118.2286 -DE/DX = 0.0001 !
! A13 A(4,5,6) 119.9262 -DE/DX = -0.0001 !
! A14 A(4,5,11) 123.9492 -DE/DX = 0.0001 !
! A15 A(6,5,11) 116.1245 -DE/DX = 0.0 !
! A16 A(1,6,5) 120.2926 -DE/DX = 0.0 !
! A17 A(1,6,12) 119.8482 -DE/DX = 0.0 !
! A18 A(5,6,12) 119.8592 -DE/DX = 0.0 !
! D1 D(6,1,2,3) -0.0054 -DE/DX = 0.0 !
! D2 D(6,1,2,8) 179.9967 -DE/DX = 0.0 !
! D3 D(7,1,2,3) -179.9975 -DE/DX = 0.0 !
! D4 D(7,1,2,8) 0.0045 -DE/DX = 0.0 !
! D5 D(2,1,6,5) -0.009 -DE/DX = 0.0 !
! D6 D(2,1,6,12) -179.9713 -DE/DX = 0.0 !
! D7 D(7,1,6,5) 179.9838 -DE/DX = 0.0 !
! D8 D(7,1,6,12) 0.0214 -DE/DX = 0.0 !
! D9 D(1,2,3,4) 0.0115 -DE/DX = 0.0 !
! D10 D(1,2,3,9) -179.9775 -DE/DX = 0.0 !
! D11 D(8,2,3,4) -179.9906 -DE/DX = 0.0 !
! D12 D(8,2,3,9) 0.0204 -DE/DX = 0.0 !
! D13 D(2,3,4,5) -0.0034 -DE/DX = 0.0 !
! D14 D(2,3,4,10) -179.9934 -DE/DX = 0.0 !
! D15 D(9,3,4,5) 179.9855 -DE/DX = 0.0 !
! D16 D(9,3,4,10) -0.0044 -DE/DX = 0.0 !
! D17 D(3,4,5,6) -0.0105 -DE/DX = 0.0 !
! D18 D(3,4,5,11) 179.9971 -DE/DX = 0.0 !
! D19 D(10,4,5,6) 179.9797 -DE/DX = 0.0 !
! D20 D(10,4,5,11) -0.0127 -DE/DX = 0.0 !
! D21 D(4,5,6,1) 0.0169 -DE/DX = 0.0 !
! D22 D(4,5,6,12) 179.9792 -DE/DX = 0.0 !
! D23 D(11,5,6,1) -179.9901 -DE/DX = 0.0 !
! D24 D(11,5,6,12) -0.0278 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
Nitro Reoptimisation
DOI:10042/20943 Optimisation 631G
DOI:10042/20945 Frequency
DOI:10042/20947 Pop analysis
Low frequencies --- -5.0089 -0.0002 0.0002 0.0004 10.1372 12.6685 Low frequencies --- 392.0778 404.2595 620.3186
Item Value Threshold Converged?
Maximum Force 0.000053 0.000450 YES
RMS Force 0.000017 0.000300 YES
Maximum Displacement 0.000518 0.001800 YES
RMS Displacement 0.000133 0.001200 YES
Predicted change in Energy=-3.700573D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3837 -DE/DX = 0.0 !
! R2 R(1,6) 1.3524 -DE/DX = 0.0 !
! R3 R(1,7) 1.0832 -DE/DX = 0.0 !
! R4 R(2,3) 1.3988 -DE/DX = 0.0 !
! R5 R(2,8) 1.0835 -DE/DX = 0.0 !
! R6 R(3,4) 1.3987 -DE/DX = 0.0 !
! R7 R(3,9) 1.0852 -DE/DX = 0.0 !
! R8 R(4,5) 1.3838 -DE/DX = 0.0 !
! R9 R(4,10) 1.0835 -DE/DX = 0.0 !
! R10 R(5,6) 1.3524 -DE/DX = 0.0 !
! R11 R(5,11) 1.0832 -DE/DX = 0.0 !
! R12 R(6,12) 1.0169 -DE/DX = 0.0 !
! A1 A(2,1,6) 119.2334 -DE/DX = 0.0 !
! A2 A(2,1,7) 123.9404 -DE/DX = 0.0 !
! A3 A(6,1,7) 116.8262 -DE/DX = 0.0 !
! A4 A(1,2,3) 119.0866 -DE/DX = 0.0 !
! A5 A(1,2,8) 119.4245 -DE/DX = 0.0001 !
! A6 A(3,2,8) 121.489 -DE/DX = 0.0 !
! A7 A(2,3,4) 120.0576 -DE/DX = 0.0 !
! A8 A(2,3,9) 119.9731 -DE/DX = 0.0 !
! A9 A(4,3,9) 119.9693 -DE/DX = 0.0 !
! A10 A(3,4,5) 119.0802 -DE/DX = 0.0 !
! A11 A(3,4,10) 121.4996 -DE/DX = 0.0 !
! A12 A(5,4,10) 119.4202 -DE/DX = 0.0001 !
! A13 A(4,5,6) 119.2377 -DE/DX = 0.0 !
! A14 A(4,5,11) 123.94 -DE/DX = 0.0 !
! A15 A(6,5,11) 116.8223 -DE/DX = 0.0 !
! A16 A(1,6,5) 123.3046 -DE/DX = 0.0 !
! A17 A(1,6,12) 118.345 -DE/DX = 0.0 !
! A18 A(5,6,12) 118.3503 -DE/DX = 0.0 !
! D1 D(6,1,2,3) -0.014 -DE/DX = 0.0 !
! D2 D(6,1,2,8) 179.9965 -DE/DX = 0.0 !
! D3 D(7,1,2,3) 179.9909 -DE/DX = 0.0 !
! D4 D(7,1,2,8) 0.0014 -DE/DX = 0.0 !
! D5 D(2,1,6,5) -0.0018 -DE/DX = 0.0 !
! D6 D(2,1,6,12) -179.9825 -DE/DX = 0.0 !
! D7 D(7,1,6,5) 179.9937 -DE/DX = 0.0 !
! D8 D(7,1,6,12) 0.013 -DE/DX = 0.0 !
! D9 D(1,2,3,4) 0.0147 -DE/DX = 0.0 !
! D10 D(1,2,3,9) -179.978 -DE/DX = 0.0 !
! D11 D(8,2,3,4) -179.9961 -DE/DX = 0.0 !
! D12 D(8,2,3,9) 0.0112 -DE/DX = 0.0 !
! D13 D(2,3,4,5) 0.0001 -DE/DX = 0.0 !
! D14 D(2,3,4,10) -179.9929 -DE/DX = 0.0 !
! D15 D(9,3,4,5) 179.9928 -DE/DX = 0.0 !
! D16 D(9,3,4,10) -0.0002 -DE/DX = 0.0 !
! D17 D(3,4,5,6) -0.0156 -DE/DX = 0.0 !
! D18 D(3,4,5,11) 179.9933 -DE/DX = 0.0 !
! D19 D(10,4,5,6) 179.9775 -DE/DX = 0.0 !
! D20 D(10,4,5,11) -0.0136 -DE/DX = 0.0 !
! D21 D(4,5,6,1) 0.0169 -DE/DX = 0.0 !
! D22 D(4,5,6,12) 179.9976 -DE/DX = 0.0 !
! D23 D(11,5,6,1) -179.9914 -DE/DX = 0.0 !
! D24 D(11,5,6,12) -0.0107 -DE/DX = 0.0 !
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Borazine Optimisation and analysis
DOI:10042/20957 (Borazin population analysis)
DOI:10042/20789 (Borazine optimisation file)
DOI:10042/20790 (Borazine frequency analysis file)
Low frequencies --- -17.8262 -12.6392 0.0003 0.0007 0.0008 13.0244 Low frequencies --- 288.8763 289.8956 404.5100
I compared my generated bond lengths with those on the borazine wikipedia
page. [1]:
My results were very close confirming my optimisation was successful: 101 pm (NH), 119.5 (BH),143 (BN)
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000016 0.000300 YES
Maximum Displacement 0.000592 0.001800 YES
RMS Displacement 0.000208 0.001200 YES
Predicted change in Energy=-7.802477D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
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! R1 R(1,2) 1.4305 -DE/DX = 0.0 !
! R2 R(1,6) 1.4306 -DE/DX = 0.0 !
! R3 R(1,7) 1.1951 -DE/DX = 0.0 !
! R4 R(2,3) 1.4307 -DE/DX = 0.0 !
! R5 R(2,8) 1.0097 -DE/DX = 0.0 !
! R6 R(3,4) 1.4306 -DE/DX = 0.0 !
! R7 R(3,9) 1.1951 -DE/DX = 0.0 !
! R8 R(4,5) 1.4306 -DE/DX = 0.0 !
! R9 R(4,10) 1.0097 -DE/DX = 0.0 !
! R10 R(5,6) 1.4306 -DE/DX = 0.0 !
! R11 R(5,11) 1.1952 -DE/DX = 0.0 !
! R12 R(6,12) 1.0097 -DE/DX = 0.0 !
! A1 A(2,1,6) 117.113 -DE/DX = 0.0 !
! A2 A(2,1,7) 121.4427 -DE/DX = 0.0 !
! A3 A(6,1,7) 121.4443 -DE/DX = 0.0 !
! A4 A(1,2,3) 122.8848 -DE/DX = 0.0 !
! A5 A(1,2,8) 118.5804 -DE/DX = 0.0 !
! A6 A(3,2,8) 118.5348 -DE/DX = 0.0 !
! A7 A(2,3,4) 117.1244 -DE/DX = 0.0 !
! A8 A(2,3,9) 121.4322 -DE/DX = 0.0 !
! A9 A(4,3,9) 121.4434 -DE/DX = 0.0 !
! A10 A(3,4,5) 122.8678 -DE/DX = 0.0 !
! A11 A(3,4,10) 118.575 -DE/DX = 0.0 !
! A12 A(5,4,10) 118.5572 -DE/DX = 0.0 !
! A13 A(4,5,6) 117.1299 -DE/DX = 0.0 !
! A14 A(4,5,11) 121.4471 -DE/DX = 0.0 !
! A15 A(6,5,11) 121.423 -DE/DX = 0.0 !
! A16 A(1,6,5) 122.8802 -DE/DX = 0.0 !
! A17 A(1,6,12) 118.5675 -DE/DX = 0.0 !
! A18 A(5,6,12) 118.5524 -DE/DX = 0.0 !
! D1 D(6,1,2,3) -0.023 -DE/DX = 0.0 !
! D2 D(6,1,2,8) -180.034 -DE/DX = 0.0 !
! D3 D(7,1,2,3) 180.018 -DE/DX = 0.0 !
! D4 D(7,1,2,8) 0.007 -DE/DX = 0.0 !
! D5 D(2,1,6,5) 0.0225 -DE/DX = 0.0 !
! D6 D(2,1,6,12) 180.0129 -DE/DX = 0.0 !
! D7 D(7,1,6,5) -180.0185 -DE/DX = 0.0 !
! D8 D(7,1,6,12) -0.0281 -DE/DX = 0.0 !
! D9 D(1,2,3,4) 0.018 -DE/DX = 0.0 !
! D10 D(1,2,3,9) 180.0128 -DE/DX = 0.0 !
! D11 D(8,2,3,4) -179.971 -DE/DX = 0.0 !
! D12 D(8,2,3,9) 0.0238 -DE/DX = 0.0 !
! D13 D(2,3,4,5) -0.012 -DE/DX = 0.0 !
! D14 D(2,3,4,10) 179.9372 -DE/DX = 0.0 !
! D15 D(9,3,4,5) 179.9932 -DE/DX = 0.0 !
! D16 D(9,3,4,10) -0.0576 -DE/DX = 0.0 !
! D17 D(3,4,5,6) 0.0115 -DE/DX = 0.0 !
! D18 D(3,4,5,11) -179.9958 -DE/DX = 0.0 !
! D19 D(10,4,5,6) -179.9377 -DE/DX = 0.0 !
! D20 D(10,4,5,11) 0.055 -DE/DX = 0.0 !
! D21 D(4,5,6,1) -0.0169 -DE/DX = 0.0 !
! D22 D(4,5,6,12) -180.0074 -DE/DX = 0.0 !
! D23 D(11,5,6,1) -180.0097 -DE/DX = 0.0 !
! D24 D(11,5,6,12) -0.0001 -DE/DX = 0.0 !
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Benzene Population Analysis
NBO Analysis
Discussion