Gaussian 16 GINC-IRENE5743 PENASFRA me_biphenylene_ts1-scan ES64L-G16RevC.02 17-Jan-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP Scan # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 guess=tcheck 216.98889999999994 0 1 AuxInfo=1/0/N:21,25,29,33,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.4/rA:38nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s20;s19;/rC:1.8275,2.4688,-.2293;1.9127,2.5381,-1.635;1.5839,4.0209,-1.5802;1.4957,3.9175,-.1672;1.3797,5.2088,-2.2188;1.1932,4.9802,.6155;1.072,6.3255,-1.3894;1.4405,5.3273,-3.2937;.9771,6.229,-.0168;.9025,7.2902,-1.8535;.7361,7.1116,.5651;2.2182,1.4255,-2.3734;2.2978,1.4123,-3.4539;2.4308,.2543,-1.6065;2.6727,-.6668,-2.1275;2.3477,.232,-.2172;2.0386,1.3755,.5712;2.5303,-.713,.2872;2.0167,1.504,2.193;1.093,4.7871,2.0675;3.4361,2.1668,2.6853;3.7098,3.0826,2.1401;3.4335,2.4103,3.7569;4.2646,1.4643,2.5221;1.6868,.1095,2.9616;2.4689,-.6417,2.778;1.6373,.2438,4.0501;.7355,-.3408,2.6489;2.1243,5.5411,2.8299;1.9234,6.6086,2.7479;2.0801,5.2278,3.872;3.1004,5.3059,2.4126;-.2808,5.036,2.5828;-.3064,4.7653,3.6376;-.5321,6.088,2.4551;-.9722,4.4109,2.0212;1.2593,3.7519,2.2301;1.0732,2.3143,2.4622; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_biphenylene_ts1-scan.log nprocshared=128 mem=30GB chk=me_biphenylene_ts1-scan.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_biphenylene_ts1-scan The following ModRedundant input section has been read: B 37 38 S 14 -0.055 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 21 25 38 29 33 37 22 23 24 26 27 28 30 31 32 34 35 36 38 1.4099 1.4875 1.3713 1.5198 1.3698 1.4195 1.364 1.3541 1.4247 1.0831 1.4163 1.4682 1.3792 1.0839 1.0843 1.0834 1.416 1.0856 1.392 1.4229 1.0866 1.6271 1.642 1.6261 1.2725 1.4877 1.4882 1.061 1.1004 1.0989 1.0984 1.0999 1.0978 1.0979 1.0894 1.089 1.0873 1.0893 1.0891 1.0881 1.4682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Scan A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 21 21 25 6 6 6 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 17 17 17 25 25 25 38 38 38 17 17 17 21 21 21 38 38 38 6 6 6 33 33 33 37 37 37 6 6 6 29 29 29 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 29 33 37 29 33 37 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 21 25 38 21 25 38 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 0.3718 179.9491 -178.5211 1.0562 -0.3981 179.5341 178.1843 -1.8834 -1.249 174.9013 -179.4568 -3.3064 -0.3897 179.1486 -179.6773 -0.1391 179.9412 -0.0849 -0.8875 179.0864 0.3694 -179.587 -179.3595 0.6842 -179.637 0.3983 -0.1775 179.8578 179.3389 -1.1909 -0.7411 178.7291 -0.2239 179.9552 179.742 -0.079 0.3317 -179.7549 -179.1143 0.7991 115.7064 -115.8238 -2.0862 -64.853 63.6168 177.3544 0.1519 -179.7626 179.9733 0.0588 179.7327 -0.4717 -0.2924 179.5031 0.1957 -179.7808 179.9908 0.0143 0.6133 -175.1917 -179.4104 4.7846 -77.2787 156.6878 39.2166 98.1315 -27.902 -145.3732 49.8081 172.0764 -68.8711 176.7873 -60.9444 58.1081 -64.7632 57.5051 176.5576 63.7183 -177.509 -56.4709 -60.3346 58.4381 179.4762 -179.662 -60.8893 60.1488 68.3313 -171.4238 -52.0477 -60.3224 59.9226 179.2986 -175.2173 -54.9723 64.4037 173.6248 -65.9146 54.3889 -57.4174 63.0432 -176.6533 59.3706 179.8313 -59.8652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 5 out of a maximum of 228 on scan point 15 out of 15 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00103 0.00140 0.00156 0.00241 0.00309 0.00358 0.00506 0.00607 0.00707 0.01007 0.01240 0.01484 0.01714 0.01725 0.01845 0.01953 0.02008 0.02044 0.02122 0.02151 0.02202 0.02248 0.02261 0.02308 0.02526 0.02768 0.03139 0.03293 0.03727 0.04484 0.04961 0.05459 0.05492 0.05667 0.05887 0.05968 0.09712 0.11506 0.12778 0.13202 0.14559 0.15314 0.15531 0.15725 0.15822 0.15943 0.15981 0.15998 0.16033 0.16077 0.16122 0.16199 0.16273 0.16537 0.16892 0.17282 0.17537 0.18983 0.19573 0.22098 0.22207 0.22303 0.22813 0.23173 0.23637 0.23880 0.24291 0.25244 0.26957 0.27879 0.28944 0.31999 0.32918 0.32993 0.33740 0.33803 0.33933 0.33995 0.34035 0.34482 0.34888 0.34924 0.34984 0.35001 0.35091 0.35179 0.35266 0.35329 0.35473 0.35561 0.35584 0.35625 0.35723 0.36931 0.39381 0.40099 0.41159 0.42455 0.43660 0.45451 0.46112 0.48011 0.49433 0.50850 0.53869 0.58067 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -1.52413495e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.67816 2.87595 2.60712 2.83412 2.58010 2.67843 2.58023 2.59406 2.67110 2.04699 2.68711 2.69812 2.60996 2.04956 2.04955 2.04772 2.67137 2.04953 2.61068 2.70036 2.05200 2.97173 2.95732 2.97457 5.71350 2.75689 2.75022 5.07101 2.07813 2.06566 2.06813 2.08029 2.06865 2.06477 2.08351 2.06606 2.06126 2.06624 2.08285 2.06239 1.31932 1.56010 2.14606 2.57371 1.58163 2.14826 2.55276 1.57558 2.55061 2.15599 1.56587 2.59615 2.12026 2.01419 2.15285 2.11610 2.01322 2.14150 2.12813 2.12167 2.08347 2.07804 2.14102 2.07021 2.07195 2.15290 2.01348 2.11674 2.08236 2.11947 2.08120 2.16019 2.05908 2.06389 1.97814 2.22207 2.08297 2.10324 2.08276 1.52865 2.09657 1.66997 1.54574 1.95232 2.00056 1.57948 1.95162 2.45585 1.47979 1.85259 1.99144 1.96886 1.89044 1.84034 1.91136 1.87063 1.94811 2.01275 1.83998 1.87442 1.90802 1.96048 1.90884 1.91542 1.89351 1.89486 1.88928 1.89804 1.98349 1.91559 1.88013 1.88948 1.89475 0.00208 -3.11260 3.07862 -0.03606 -0.00220 3.08477 -3.04221 0.04477 0.01842 -3.11889 3.03886 -0.09845 -0.00223 -3.08895 3.09875 0.01204 -3.13840 0.01584 0.05166 -3.07729 0.00208 -3.10630 3.10700 -0.00138 3.07982 -0.05191 0.00407 -3.12766 -3.08219 0.08698 -0.00465 -3.11867 -0.00058 3.14000 3.13137 -0.01123 0.00814 -3.13406 3.12239 -0.01981 1.68720 -2.35080 -0.87615 -1.42502 0.82016 2.29481 -0.00571 3.13649 3.13689 -0.00410 3.14035 0.01858 0.01112 -3.11065 -0.03625 3.11245 3.12515 -0.00934 0.01648 -3.12902 -3.13224 0.00545 -0.67070 2.50870 0.99039 2.47540 -0.62839 -2.14669 1.30310 -2.89963 -0.70387 -1.87659 0.20386 2.39962 -0.27717 1.80328 -2.28415 1.73190 -2.54490 -0.35384 -1.37204 0.63435 2.82541 -3.04296 -1.03658 1.15448 1.19828 -2.98149 -0.91137 -1.07249 1.03092 3.10104 -2.98461 -0.88120 1.18892 2.91939 -1.26988 0.85536 -1.11826 0.97565 3.10090 1.38084 -2.80844 -0.68319 0.00042 0.00146 0.00137 -0.00050 -0.00002 0.00027 -0.00000 0.00111 -0.00036 0.00000 0.00001 -0.00003 -0.00032 0.00000 0.00000 -0.00000 -0.00043 -0.00000 -0.00040 0.00003 -0.00000 0.00018 -0.00000 -0.00000 0.00041 0.00000 -0.00000 -0.00156 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.03822 -0.00042 -0.00105 0.00150 0.00037 0.00049 -0.00086 0.00036 -0.00077 0.00042 -0.00031 0.00121 -0.00088 0.00016 -0.00008 -0.00008 0.00016 0.00114 -0.00131 -0.00012 0.00006 0.00006 0.00026 -0.00013 -0.00013 -0.00009 0.00019 -0.00009 0.00007 -0.00014 0.00007 0.00039 -0.00019 -0.00019 0.00012 0.00163 -0.00175 -0.00013 0.00008 0.00028 0.00004 0.00117 -0.00139 0.00003 0.00000 -0.00001 -0.00003 -0.00007 0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00015 -0.00014 -0.00013 -0.00010 -0.00010 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00005 -0.00014 -0.00004 -0.00013 -0.00015 -0.00014 -0.00009 -0.00005 -0.00004 0.00001 0.00010 0.00007 0.00011 0.00008 0.00006 0.00010 -0.00015 -0.00017 -0.00013 -0.00008 -0.00010 -0.00007 -0.00007 -0.00009 -0.00006 0.00011 0.00009 0.00013 0.00005 0.00004 0.00005 0.00002 0.00001 0.00002 -0.00041 -0.00042 -0.00041 0.00003 0.00003 0.00004 0.00006 0.00006 0.00007 0.00034 0.00035 0.00035 2.67819 2.87596 2.60710 2.83411 2.58008 2.67840 2.58025 2.59408 2.67108 2.04699 2.68708 2.69811 2.60998 2.04956 2.04955 2.04772 2.67140 2.04953 2.61065 2.70039 2.05200 2.97173 2.95730 2.97457 5.71327 2.75689 2.75022 5.07124 2.07814 2.06566 2.06813 2.08030 2.06865 2.06476 2.08352 2.06605 2.06126 2.06623 2.08285 2.06240 1.31932 1.56009 2.14606 2.57372 1.58162 2.14826 2.55276 1.57559 2.55059 2.15599 1.56588 2.59614 2.12025 2.01419 2.15284 2.11611 2.01322 2.14147 2.12814 2.12167 2.08348 2.07803 2.14101 2.07022 2.07195 2.15291 2.01348 2.11673 2.08235 2.11947 2.08120 2.16019 2.05909 2.06388 1.97814 2.22208 2.08296 2.10328 2.08273 1.52889 2.09656 1.66989 1.54557 1.95233 2.00057 1.57914 1.95163 2.45603 1.47993 1.85258 1.99142 1.96891 1.89043 1.84031 1.91137 1.87059 1.94813 2.01276 1.83997 1.87442 1.90802 1.96049 1.90884 1.91543 1.89351 1.89485 1.88928 1.89803 1.98349 1.91559 1.88014 1.88948 1.89476 0.00205 -3.11258 3.07857 -0.03606 -0.00217 3.08469 -3.04215 0.04471 0.01846 -3.11876 3.03886 -0.09835 -0.00220 -3.08883 3.09871 0.01208 -3.13842 0.01580 0.05173 -3.07724 0.00205 -3.10626 3.10692 -0.00139 3.07974 -0.05198 0.00409 -3.12763 -3.08205 0.08716 -0.00465 -3.11862 -0.00059 3.13999 3.13135 -0.01125 0.00814 -3.13404 3.12235 -0.01984 1.68703 -2.35094 -0.87629 -1.42516 0.82006 2.29471 -0.00571 3.13648 3.13689 -0.00411 3.14038 0.01861 0.01113 -3.11063 -0.03623 3.11246 3.12517 -0.00932 0.01643 -3.12915 -3.13228 0.00532 -0.67085 2.50856 0.99030 2.47535 -0.62843 -2.14669 1.30320 -2.89956 -0.70376 -1.87651 0.20392 2.39972 -0.27732 1.80310 -2.28428 1.73182 -2.54500 -0.35391 -1.37211 0.63426 2.82535 -3.04285 -1.03649 1.15461 1.19833 -2.98144 -0.91132 -1.07248 1.03094 3.10107 -2.98503 -0.88162 1.18851 2.91942 -1.26985 0.85540 -1.11820 0.97571 3.10097 1.38118 -2.80809 -0.68284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001516 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.292628e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 21 25 38 29 33 37 22 23 24 26 27 28 30 31 32 34 35 36 38 1.4172 1.5219 1.3796 1.4998 1.3653 1.4174 1.3654 1.3727 1.4135 1.0832 1.422 1.4278 1.3811 1.0846 1.0846 1.0836 1.4136 1.0846 1.3815 1.429 1.0859 1.5726 1.5649 1.5741 3.0235 1.4589 1.4554 2.6835 1.0997 1.0931 1.0944 1.1008 1.0947 1.0926 1.1025 1.0933 1.0908 1.0934 1.1022 1.0914 0.6982 -DE/DX = 0.0004|-DE/DX = 0.0015|-DE/DX = 0.0014|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0011|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0016|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0382 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 21 21 25 6 6 6 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 21 25 38 25 38 38 29 33 37 33 37 37 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 89.3874 122.9603 147.4628 90.6205 123.0861 146.2621 90.2742 146.1391 123.529 89.7176 148.7485 121.4819 115.4045 123.3493 121.2437 115.3489 122.6987 121.9329 121.5628 119.374 119.0631 122.6712 118.6145 118.7143 123.3519 115.3637 121.2803 119.3102 121.4364 119.2438 123.7698 117.9767 118.2524 113.339 127.315 119.3456 120.5066 119.3331 87.5851 120.1247 95.6821 88.5641 111.8598 114.6235 90.4975 111.8198 140.71 84.7856 106.1455 114.1009 112.8076 108.3144 105.4437 109.5129 107.1789 111.6186 115.322 105.4231 107.3964 109.3214 112.3274 109.3687 109.7457 108.4904 108.5675 108.2476 108.7498 113.6458 109.7553 107.7237 108.2592 108.5614 -DE/DX = -0.0004|-DE/DX = -0.001|-DE/DX = 0.0015|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0012|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0011|-DE/DX = -0.0013|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0016|-DE/DX = -0.0018|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0012|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 17 17 17 25 25 25 38 38 38 17 17 17 21 21 21 38 38 38 6 6 6 33 33 33 37 37 37 6 6 6 29 29 29 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 29 33 37 29 33 37 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 21 25 38 21 25 38 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 0.1191 -178.3389 176.3919 -2.0662 -0.1261 176.7446 -174.3056 2.5651 1.0554 -178.6994 174.1137 -5.641 -0.1279 -176.9836 177.5456 0.6898 -179.8171 0.9076 2.9599 -176.3155 0.1191 -177.9778 178.0181 -0.0788 176.4606 -2.9743 0.2333 -179.2016 -176.5964 4.9835 -0.2665 -178.6866 -0.0335 179.9086 179.4143 -0.6436 0.4662 -179.5683 178.8996 -1.1349 96.6697 -134.6907 -50.1995 -81.6478 46.9918 131.4829 -0.327 179.7075 179.7308 -0.2347 179.929 1.0646 0.6373 -178.2271 -2.0768 178.3302 179.058 -0.5349 0.9442 -179.2796 -179.4639 0.3123 -38.4282 143.7377 56.7452 141.8301 -36.004 -122.9964 74.6622 -166.1367 -40.3289 -107.5209 11.6802 137.488 -15.8809 103.3202 -130.872 99.2306 -145.8121 -20.2735 -78.612 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-0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0009|-DE/DX = 0.001|-DE/DX = 0.0024|-DE/DX = 0.0009|-DE/DX = 0.0009|-DE/DX = 0.0024|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 15 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.98889999999994 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0.48289 0.03809 0.00716 0.01005 0.00884 0.00584 0.26736 0.47981 0.05284 0.01521 0.00656 0.00623 0.01137 0.27004 0.47642 0.06341 0.00154 0.00768 0.00827 0.00784 1.10439 0.88485 0.19859 0.21441 0.22125 0.74041 0.48199 0.51271 0.52204 0.48987 0.21734 0.32241 0.33366 0.06199 -0.02279 -0.01701 0.04689 0.01654 0.01128 0.00439 0.01960 0.01468 0.27191 0.48150 0.06559 0.00053 0.00337 0.01265 0.00462 0.27324 0.47836 0.04151 -0.01992 0.00358 0.00475 0.01271 0.27348 0.47343 0.05201 0.02494 0.00910 0.00620 0.00610 1.10437 0.88489 0.20115 0.21648 0.21790 0.73662 0.48663 0.51503 0.51723 0.50717 0.22310 0.32287 0.32030 0.05915 -0.04045 -0.00466 0.01216 0.01668 0.01189 0.00513 0.01840 0.01401 0.27291 0.48123 0.04681 -0.00499 0.00359 0.00516 0.01232 0.27250 0.48304 0.08095 0.00404 0.00362 0.01296 0.00451 0.27303 0.47596 0.03985 0.00939 0.00958 0.00607 0.00567 0.27205 0.46780 0.34352 -0.07424 0.00381 0.00778 0.00012 0.27289 0.51974 0.13804 0.03903 0.00337 0.00740 0.00004 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C H C H H C H C H C C H B N C H H H C H H H C H H H C H H H H H 0.133800 0.182478 0.092302 0.035065 -0.346022 -0.096145 -0.292275 0.200441 -0.413775 0.240923 0.170699 -0.381315 0.216445 -0.360938 0.227440 -0.159061 0.214702 0.233146 -0.025308 0.186905 -0.600198 0.112403 0.144979 0.207541 -0.729272 0.184415 0.160619 0.164797 -0.379501 0.159818 0.205773 0.154740 -0.346045 0.182973 0.138373 0.180442 -0.020851 0.019485 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 60 61 62 63 64 65 66 67 68 69 O O O O O V V V V V -0.373937 -0.352625 -0.327911 -0.302650 -0.276719 0.004989 0.012439 0.039313 0.045357 0.047283 1.114688 1.179887 1.273428 1.610116 1.263466 1.186895 1.199451 0.129494 0.133476 0.123554 6.981036446184D+02 -0.2603 1.3008 0.2408 1.3483 -113.1294 -91.9251 -99.9253 -3.3304 0.1010 4.3675 -11.4695 9.7348 1.7347 -3.3304 0.1010 4.3675 -603.2531 -917.0845 -170.7453 -198.5440 -373.9344 -41.7736 -181.8611 -310.8327 -27.2571 8.5209 -2806.1132 -9142.0207 -2568.3863 -1540.6211 -238.6440 -1504.8865 -372.5401 -327.8449 -527.1603 -2219.2327 -894.9487 -1921.0757 -122.4880 -37.3154 -463.0005 0 -701.2031607,-701.2030846,-701.2028327,-701.2023723,-701.2016611,-701.2006617,-701.1993381,-701.1976874,-701.1956671,-701.1933736,-701.191119,-701.2008085,-701.2056127,-701.2077308,-701.2060092 6.773e-09,7.562e-09,7.548e-09,9.059e-09,5.781e-09,6.138e-09,4.386e-09,7.458e-09,6.446e-09,5.407e-09,5.507e-09,4.254e-09,6.701e-09,5.217e-09,8.185e-09 C01 [X(C16H20B1N1)] 0.000002350 -0.000007607 0.000002588 0.000001278 -0.000000941 -0.000003448 0.000001095 -0.000002867 0.000005443 -0.000001584 -0.000001054 -0.000002408 -0.000002678 0.000004241 -0.000000370 -0.000000808 0.000001449 -0.000003051 0.000001076 -0.000002938 -0.000008424 -0.000000575 -0.000002606 -0.000001066 0.000000591 -0.000004479 0.000005373 -0.000000421 -0.000001239 -0.000001472 -0.000000029 0.000000331 -0.000001357 -0.000002211 0.000002164 0.000000959 -0.000000233 -0.000002583 0.000000958 0.000000843 -0.000003671 0.000005636 -0.000000405 -0.000001604 0.000001821 0.000000543 -0.000003723 -0.000002162 -0.000002790 0.000007505 0.000004641 0.000000475 -0.000000142 0.000002251 0.000001091 0.000000105 0.000001209 -0.000000853 0.000003434 -0.000000465 -0.000000001 -0.000005835 -0.000001841 0.000000718 0.000001813 -0.000000218 0.000000212 0.000001763 0.000000327 0.000000159 0.000003146 0.000000776 -0.000002969 0.000003528 0.000001579 0.000001745 0.000001038 0.000001694 0.000000905 0.000000789 0.000001808 0.000000598 0.000000650 0.000002426 -0.000000118 0.000000300 -0.000002670 0.000001010 0.000001565 -0.000001806 -0.000000381 0.000001392 -0.000001219 0.000000972 0.000001287 -0.000001178 0.000000529 0.000002427 -0.000003476 0.000000234 0.000001254 -0.000000858 0.000000129 0.000000664 -0.000001716 -0.000000238 0.000000138 -0.000000461 0.022224177 0.032965868 -0.001400065 -0.022224434 -0.032965563 0.001400242 216.98889999999994 AuxInfo=1/0/N:21,25,29,33,14,7,12,5,16,9,2,3,17,6,1,4,19,20;37;38/E:(1,2)(3,4);;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3;;/rA:38nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCHHHCHHHH0H0/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;;;/rC:2.0696,2.4809,-.1398;2.0233,2.5411,-1.555;1.5702,3.9695,-1.4956;1.6068,3.9294,-.0793;1.1672,5.0618,-2.209;1.2323,5.011,.6784;.7829,6.182,-1.4374;1.1285,5.085,-3.2913;.8183,6.1555,-.057;.4528,7.0853,-1.9387;.5177,7.043,.4891;2.3148,1.4748,-2.3564;2.2836,1.5168,-3.4387;2.652,.2815,-1.6776;2.894,-.6059,-2.2522;2.6577,.2145,-.2977;2.3734,1.327,.5528;2.8986,-.7379,.165;2.4259,1.1376,2.113;1.2848,5.0086,2.1052;2.9975,2.2681,3.0318;2.2274,3.0524,3.0667;3.2081,1.9477,4.0554;3.8849,2.7498,2.6096;1.9447,-.2231,2.7412;2.8448,-.8226,2.9469;1.4672,-.0715,3.7145;1.2894,-.8248,2.1069;2.51,5.6232,2.6048;2.5406,6.7092,2.4168;2.5865,5.4555,3.6824;3.3751,5.1632,2.1253;.1024,5.5524,2.7565;.1399,5.3009,3.8199;.0166,6.6481,2.6736;-.7946,5.1004,2.3297;-.0483,2.6807,2.1736;-.4383,2.1021,2.1981; Gaussian 16 GINC-IRENE5743 PENASFRA me_biphenylene_ts1-scan ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.98889999999994 AuxInfo=1/0/N:21,25,29,33,14,7,12,5,16,9,2,3,17,6,1,4,19,20;37;38/E:(1,2)(3,4);;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3;;/rA:38nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCHHHCHHHH0H0/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;;;/rC:2.0696,2.4809,-.1398;2.0233,2.5411,-1.555;1.5702,3.9695,-1.4956;1.6068,3.9294,-.0793;1.1672,5.0618,-2.209;1.2323,5.011,.6784;.7829,6.182,-1.4374;1.1285,5.085,-3.2913;.8183,6.1555,-.057;.4528,7.0853,-1.9387;.5177,7.043,.4891;2.3148,1.4748,-2.3564;2.2836,1.5168,-3.4387;2.652,.2815,-1.6776;2.894,-.6059,-2.2522;2.6577,.2145,-.2977;2.3734,1.327,.5528;2.8986,-.7379,.165;2.4259,1.1376,2.113;1.2848,5.0086,2.1052;2.9975,2.2681,3.0318;2.2274,3.0524,3.0667;3.2081,1.9477,4.0554;3.8849,2.7498,2.6096;1.9447,-.2231,2.7412;2.8448,-.8226,2.9469;1.4672,-.0715,3.7145;1.2894,-.8248,2.1069;2.51,5.6232,2.6048;2.5406,6.7092,2.4168;2.5865,5.4555,3.6824;3.3751,5.1632,2.1253;.1024,5.5524,2.7565;.1399,5.3009,3.8199;.0166,6.6481,2.6736;-.7946,5.1004,2.3297;-.0483,2.6807,2.1736;-.4383,2.1021,2.1981; me_biphenylene_ts1-scan Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 21 25 38 29 33 37 22 23 24 26 27 28 30 31 32 34 35 36 38 1.4172 1.5219 1.3796 1.4998 1.3653 1.4174 1.3654 1.3727 1.4135 1.0832 1.422 1.4278 1.3811 1.0846 1.0846 1.0836 1.4136 1.0846 1.3815 1.429 1.0859 1.5726 1.5649 1.5741 3.0235 1.4589 1.4554 2.6835 1.0997 1.0931 1.0944 1.1008 1.0947 1.0926 1.1025 1.0933 1.0908 1.0934 1.1022 1.0914 0.6982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|Scan A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 21 21 25 6 6 6 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 21 25 38 25 38 38 29 33 37 33 37 37 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 89.3874 122.9603 147.4628 90.6205 123.0861 146.2621 90.2742 146.1391 123.529 89.7176 148.7485 121.4819 115.4045 123.3493 121.2437 115.3489 122.6987 121.9329 121.5628 119.374 119.0631 122.6712 118.6145 118.7143 123.3519 115.3637 121.2803 119.3102 121.4364 119.2438 123.7698 117.9767 118.2524 113.339 127.315 119.3456 120.5066 119.3331 87.5851 120.1247 95.6821 88.5641 111.8598 114.6235 90.4975 111.8198 140.71 84.7856 106.1455 114.1009 112.8076 108.3144 105.4437 109.5129 107.1789 111.6186 115.322 105.4231 107.3964 109.3214 112.3274 109.3687 109.7457 108.4904 108.5675 108.2476 108.7498 113.6458 109.7553 107.7237 108.2592 108.5614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 17 17 17 25 25 25 38 38 38 17 17 17 21 21 21 38 38 38 6 6 6 33 33 33 37 37 37 6 6 6 29 29 29 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 29 33 37 29 33 37 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 21 25 38 21 25 38 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 0.1191 -178.3389 176.3919 -2.0662 -0.1261 176.7446 -174.3056 2.5651 1.0554 -178.6994 174.1137 -5.641 -0.1279 -176.9836 177.5456 0.6898 -179.8171 0.9076 2.9599 -176.3155 0.1191 -177.9778 178.0181 -0.0788 176.4606 -2.9743 0.2333 -179.2016 -176.5964 4.9835 -0.2665 -178.6866 -0.0335 179.9086 179.4143 -0.6436 0.4662 -179.5683 178.8996 -1.1349 96.6697 -134.6907 -50.1995 -81.6478 46.9918 131.4829 -0.327 179.7075 179.7308 -0.2347 179.929 1.0646 0.6373 -178.2271 -2.0768 178.3302 179.058 -0.5349 0.9442 -179.2796 -179.4639 0.3123 -38.4282 143.7377 56.7452 141.8301 -36.004 -122.9964 74.6622 -166.1367 -40.3289 -107.5209 11.6802 137.488 -15.8809 103.3202 -130.872 99.2306 -145.8121 -20.2735 -78.612 36.3453 161.884 -174.3489 -59.3916 66.1471 68.6564 -170.8267 -52.2175 -61.4493 59.0676 177.6767 -171.0058 -50.4889 68.1202 167.2688 -72.759 49.0086 -64.0715 55.9007 177.6682 79.1162 -160.9116 -39.1441 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 on scan point 1 out of 15 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00033 0.00048 0.00084 0.00091 0.00150 0.00175 0.00304 0.00314 0.00433 0.00470 0.00544 0.00729 0.00870 0.01087 0.01295 0.01482 0.01554 0.01725 0.01920 0.01932 0.02049 0.02099 0.02316 0.02371 0.02413 0.02558 0.02698 0.02889 0.03020 0.03181 0.03232 0.04041 0.04111 0.04795 0.04811 0.04824 0.04881 0.05780 0.09636 0.10034 0.10499 0.10655 0.10664 0.10833 0.10971 0.11347 0.11765 0.11954 0.12206 0.12326 0.12373 0.12754 0.13274 0.13372 0.14080 0.14900 0.15911 0.16040 0.16834 0.17223 0.17384 0.18179 0.18352 0.18609 0.19053 0.19204 0.19531 0.19930 0.22684 0.24440 0.24787 0.25743 0.26758 0.27875 0.30044 0.30825 0.31090 0.31328 0.31995 0.32747 0.33482 0.33656 0.33737 0.33869 0.33904 0.34165 0.34314 0.34332 0.34607 0.35311 0.35827 0.36056 0.36156 0.36284 0.36388 0.36702 0.36934 0.37709 0.38527 0.42744 0.44406 0.46627 0.48118 0.49855 0.50673 0.51453 0.52273 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 72.10 degrees. 1 2 3 1 0.00109784 0.00002241 0.00000000 0.00000090 0.00001045 0.00000213 0.00000213 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.67816 2.87595 2.60712 2.83412 2.58010 2.67843 2.58023 2.59406 2.67110 2.04699 2.68711 2.69812 2.60996 2.04956 2.04955 2.04772 2.67137 2.04953 2.61068 2.70036 2.05200 2.97173 2.95732 2.97457 5.71350 2.75689 2.75022 5.07101 2.07813 2.06566 2.06813 2.08029 2.06865 2.06477 2.08351 2.06606 2.06126 2.06624 2.08285 2.06239 1.31932 1.56010 2.14606 2.57371 1.58163 2.14826 2.55276 1.57558 2.55061 2.15599 1.56587 2.59615 2.12026 2.01419 2.15285 2.11610 2.01322 2.14150 2.12813 2.12167 2.08347 2.07804 2.14102 2.07021 2.07195 2.15290 2.01348 2.11674 2.08236 2.11947 2.08120 2.16019 2.05908 2.06389 1.97814 2.22207 2.08297 2.10324 2.08276 1.52865 2.09657 1.66997 1.54574 1.95232 2.00056 1.57948 1.95162 2.45585 1.47979 1.85259 1.99144 1.96886 1.89044 1.84034 1.91136 1.87063 1.94811 2.01275 1.83998 1.87442 1.90802 1.96048 1.90884 1.91542 1.89351 1.89486 1.88928 1.89804 1.98349 1.91559 1.88013 1.88948 1.89475 0.00208 -3.11260 3.07862 -0.03606 -0.00220 3.08477 -3.04221 0.04477 0.01842 -3.11889 3.03886 -0.09845 -0.00223 -3.08895 3.09875 0.01204 -3.13840 0.01584 0.05166 -3.07729 0.00208 -3.10630 3.10700 -0.00138 3.07982 -0.05191 0.00407 -3.12766 -3.08219 0.08698 -0.00465 -3.11867 -0.00058 3.14000 3.13137 -0.01123 0.00814 -3.13406 3.12239 -0.01981 1.68720 -2.35080 -0.87615 -1.42502 0.82016 2.29481 -0.00571 3.13649 3.13689 -0.00410 3.14035 0.01858 0.01112 -3.11065 -0.03625 3.11245 3.12515 -0.00934 0.01648 -3.12902 -3.13224 0.00545 -0.67070 2.50870 0.99039 2.47540 -0.62839 -2.14669 1.30310 -2.89963 -0.70387 -1.87659 0.20386 2.39962 -0.27717 1.80328 -2.28415 1.73190 -2.54490 -0.35384 -1.37204 0.63435 2.82541 -3.04296 -1.03658 1.15448 1.19828 -2.98149 -0.91137 -1.07249 1.03092 3.10104 -2.98461 -0.88120 1.18892 2.91939 -1.26988 0.85536 -1.11826 0.97565 3.10090 1.38084 -2.80844 -0.68319 0.00042 0.00146 0.00137 -0.00050 -0.00002 0.00027 -0.00000 0.00111 -0.00036 0.00000 0.00001 -0.00003 -0.00032 0.00000 0.00000 -0.00000 -0.00043 -0.00000 -0.00040 0.00003 -0.00000 0.00018 -0.00000 -0.00000 0.00041 0.00000 -0.00000 -0.00156 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.03822 -0.00042 -0.00105 0.00150 0.00037 0.00049 -0.00086 0.00036 -0.00077 0.00042 -0.00031 0.00121 -0.00088 0.00016 -0.00008 -0.00008 0.00016 0.00114 -0.00131 -0.00012 0.00006 0.00006 0.00026 -0.00013 -0.00013 -0.00009 0.00019 -0.00009 0.00007 -0.00014 0.00007 0.00039 -0.00019 -0.00019 0.00012 0.00163 -0.00175 -0.00013 0.00008 0.00028 0.00004 0.00117 -0.00139 0.00003 0.00000 -0.00001 -0.00003 -0.00007 0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00056 -0.00054 -0.00014 -0.00012 0.00059 0.00083 0.00024 0.00048 0.00066 0.00063 0.00117 0.00114 0.00060 0.00017 0.00063 0.00021 -0.00003 -0.00043 -0.00006 -0.00045 -0.00056 -0.00079 -0.00033 -0.00055 0.00059 0.00047 0.00009 -0.00003 0.00030 0.00060 0.00061 0.00090 0.00025 -0.00003 0.00037 0.00008 -0.00026 -0.00008 -0.00052 -0.00034 -0.00007 -0.00008 0.00001 0.00022 0.00021 0.00030 -0.00017 -0.00035 0.00012 -0.00007 0.00027 0.00040 -0.00011 0.00002 0.00018 -0.00029 0.00031 -0.00015 -0.00071 -0.00067 -0.00024 -0.00020 0.00090 0.00098 0.00243 0.00087 0.00095 0.00239 0.00036 0.00036 0.00036 0.00028 0.00028 0.00028 -0.00064 -0.00064 -0.00064 0.00013 0.00013 0.00013 0.00021 0.00021 0.00021 -0.00034 -0.00034 -0.00034 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00003 -0.00000 0.00002 -0.00004 -0.00000 0.00148 -0.00001 -0.00003 0.00174 0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00008 -0.00006 0.00007 -0.00010 0.00238 0.00002 -0.00146 -0.00094 0.00002 0.00006 -0.00147 0.00003 0.00083 0.00057 -0.00008 -0.00001 0.00009 -0.00002 -0.00000 0.00001 -0.00012 0.00016 -0.00004 0.00003 -0.00008 0.00005 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00000 -0.00011 -0.00007 0.00004 0.00010 0.00015 0.00020 0.00009 0.00024 -0.00004 0.00012 0.00004 0.00006 -0.00002 0.00000 -0.00001 -0.00001 0.00006 0.00007 -0.00004 -0.00007 -0.00005 -0.00009 0.00000 -0.00000 0.00003 0.00002 0.00002 0.00004 0.00009 0.00011 0.00002 0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00006 -0.00004 -0.00039 -0.00029 -0.00034 -0.00037 -0.00027 -0.00032 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00005 0.00002 0.00005 -0.00003 -0.00004 0.00001 -0.00000 -0.00004 -0.00019 -0.00003 -0.00017 -0.00001 -0.00002 -0.00030 0.00016 0.00014 -0.00013 0.00028 0.00020 0.00029 0.00029 0.00021 0.00030 -0.00165 -0.00173 -0.00164 -0.00110 -0.00106 -0.00089 -0.00112 -0.00107 -0.00090 0.00111 0.00116 0.00133 0.00013 0.00013 0.00013 0.00001 0.00001 0.00001 -0.00177 -0.00177 -0.00176 -0.00009 -0.00009 -0.00006 0.00001 0.00001 0.00004 0.00128 0.00129 0.00131 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00003 -0.00000 0.00002 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0.00002 0.00002 0.00004 0.00009 0.00010 0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00006 -0.00004 -0.00039 -0.00029 -0.00034 -0.00037 -0.00027 -0.00032 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00005 0.00002 0.00005 -0.00003 -0.00004 0.00001 -0.00000 -0.00004 -0.00018 -0.00003 -0.00017 -0.00001 -0.00003 -0.00031 0.00015 0.00014 -0.00014 0.00028 0.00020 0.00029 0.00029 0.00021 0.00030 -0.00164 -0.00172 -0.00164 -0.00111 -0.00106 -0.00089 -0.00112 -0.00107 -0.00090 0.00111 0.00116 0.00133 0.00013 0.00013 0.00013 0.00001 0.00001 0.00001 -0.00177 -0.00177 -0.00176 -0.00009 -0.00009 -0.00006 0.00001 0.00001 0.00004 0.00128 0.00128 0.00131 2.67818 2.87596 2.60710 2.83412 2.58009 2.67840 2.58024 2.59406 2.67109 2.04699 2.68709 2.69808 2.60998 2.04956 2.04955 2.04772 2.67139 2.04953 2.61066 2.70039 2.05200 2.97174 2.95728 2.97457 5.71497 2.75688 2.75019 5.07275 2.07815 2.06566 2.06813 2.08031 2.06863 2.06477 2.08352 2.06605 2.06126 2.06623 2.08285 2.06239 1.31932 1.56008 2.14608 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0.01863 0.01114 -3.11060 -0.03627 3.11241 3.12516 -0.00934 0.01644 -3.12920 -3.13226 0.00528 -0.67071 2.50867 0.99008 2.47556 -0.62825 -2.14683 1.30338 -2.89943 -0.70359 -1.87630 0.20407 2.39992 -0.27882 1.80155 -2.28578 1.73080 -2.54596 -0.35473 -1.37316 0.63327 2.82450 -3.04185 -1.03542 1.15581 1.19841 -2.98136 -0.91124 -1.07248 1.03093 3.10106 -2.98638 -0.88297 1.18716 2.91930 -1.26997 0.85530 -1.11825 0.97567 3.10094 1.38212 -2.80715 -0.68188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.012710 0.001097 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.050518e-07 0.000000 1.417219 0.000000 2.074560 1.499750 0.000000 1.521886 2.068459 1.417365 0.000000 3.428852 2.741247 1.365397 2.451765 0.000000 2.787911 3.422641 2.434217 1.372716 2.888610 0.000000 4.127678 3.848180 2.349081 2.756336 1.413485 2.459631 0.000000 4.195143 3.207336 2.159594 3.446899 1.083222 3.971757 2.181658 0.000000 3.882724 4.093883 2.722765 2.361713 2.439090 1.421958 1.381129 3.420940 0.000000 5.201086 4.823249 3.339623 3.840446 2.162911 3.429246 1.084578 2.507420 2.130528 0.000000 4.859770 5.168418 3.807005 3.347221 3.409844 2.162278 2.126772 4.300952 1.084573 2.429068 0.000000 2.446475 1.365333 2.742079 3.422170 3.768970 4.783999 5.034765 3.913481 5.425445 5.926177 6.506256 0.000000 3.443485 2.159887 3.209376 4.190929 3.914715 5.501381 5.293468 3.753403 5.924526 6.050600 7.006043 1.083605 0.000000 2.746080 2.348623 3.847714 4.117519 5.033683 5.471260 6.194096 5.291412 6.363358 7.155181 7.414027 1.413630 2.182490 0.000000 3.830126 3.338856 4.822827 5.191089 5.925079 6.549805 7.155166 6.048462 7.405680 8.075467 8.465689 2.162341 2.507297 1.084564 0.000000 2.346779 2.719666 4.088810 3.866903 5.419525 5.098222 6.358090 5.917997 6.223925 7.400239 7.199174 2.438041 3.420807 1.381510 2.132793 0.000000 1.379627 2.457519 3.438622 2.785618 4.799057 3.858755 5.482827 5.518112 5.109241 6.561601 6.010035 2.913475 3.996994 2.478950 3.446023 1.428969 0.000000 3.337747 3.804798 5.165497 4.848931 6.501536 6.007534 7.411395 6.998997 7.203866 8.462304 8.143495 3.405009 4.295197 2.120177 2.420793 1.085871 2.165653 0.000000 2.647018 3.947968 4.666337 3.643021 5.971914 4.299605 6.383667 6.817072 5.698495 7.462286 6.415045 4.483450 5.566467 3.892630 4.723751 2.591811 1.572570 2.745097 0.000000 3.470670 4.475616 3.758630 2.457748 4.316178 1.427785 3.765518 5.399333 2.491633 4.621556 2.709119 5.783958 6.627578 6.206765 7.286913 5.535572 4.141138 6.276203 4.035697 0.000000 3.311377 4.697020 5.042745 3.791127 6.214515 4.022147 6.340045 7.170021 5.422246 7.374720 5.950964 5.488830 6.552931 5.122881 6.015895 3.926642 2.724079 4.155051 1.564946 3.361796 0.000000 3.260915 4.654410 4.699816 3.324438 5.744142 3.245086 5.671706 6.764893 4.623027 6.668463 5.048997 5.648562 6.684427 5.510579 6.489870 4.422501 3.052571 4.820459 2.148377 2.374779 1.099701 0.000000 4.379536 5.764761 6.130628 4.856671 7.287372 4.969108 7.347242 8.254800 6.350478 8.361617 6.776376 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1.094681 1.746752 0.000000 4.072368 5.027712 6.003593 5.242421 7.300279 6.008430 7.868547 8.005804 7.323185 8.923998 8.069446 5.124485 6.101260 4.171710 4.650208 2.955438 2.867190 2.523495 2.267762 5.833414 3.652352 4.102925 3.894246 4.446066 1.092627 1.767744 1.784277 0.000000 4.195348 5.199968 4.520063 3.299842 5.028988 2.391243 4.431055 6.079602 3.198454 5.197401 3.234360 6.469919 7.310033 6.847770 7.908165 6.140083 4.763036 6.824003 4.513295 1.458883 3.417071 2.627243 4.012627 3.185442 5.875196 6.463573 5.894784 6.581413 0.000000 4.963564 5.780634 4.873867 3.850955 5.098878 2.759956 4.268788 6.100364 3.064744 4.844683 2.814168 7.087518 7.830289 7.621762 8.685338 7.040162 5.698282 7.788323 5.581077 2.136839 4.506633 3.727288 5.079610 4.185853 6.965448 7.556563 6.986678 7.643498 1.102549 0.000000 4.870854 6.020083 5.482075 4.176055 6.072761 3.324972 5.476623 7.134120 4.195200 6.229455 4.122783 7.237853 8.143397 7.450090 8.488507 6.581419 5.185029 7.129370 4.597115 2.093233 3.278952 2.506601 3.581951 3.187140 5.791795 6.326342 5.639288 6.603605 1.093310 1.782002 0.000000 3.745652 4.716670 4.218202 3.083705 4.865276 2.589964 4.522144 5.864487 3.504829 5.361880 3.791435 5.900298 6.741289 6.230198 7.257851 5.556600 4.265288 6.236436 4.136077 2.096035 3.057101 2.580553 3.754079 2.513837 5.607003 6.065219 5.793793 6.340937 1.090773 1.780811 1.769731 0.000000 4.657570 5.598829 4.768705 3.597101 5.102037 2.426558 4.295148 6.151998 2.965117 4.951561 2.745109 6.903816 7.708666 7.344635 8.414556 6.659679 5.278976 7.355419 5.030246 1.455353 4.386762 3.295729 4.932202 4.709978 6.062250 6.942445 5.865860 6.519181 2.413446 2.720011 2.652855 3.355638 0.000000 5.230323 6.328814 5.663361 4.385999 6.120516 3.338643 5.369297 7.182860 4.027532 6.036914 3.777854 7.583921 8.461807 7.856701 8.907662 7.011879 5.608449 7.578662 5.047064 2.082447 4.240860 3.159247 4.551235 4.690280 5.910668 6.751013 5.534926 6.463781 2.682931 3.116964 2.455386 3.654768 1.093405 0.000000 5.431071 6.227034 5.193396 4.183170 5.261240 2.852875 4.207754 6.265777 2.888205 4.653541 2.275811 7.572698 8.296370 8.149362 9.228449 7.562829 6.194086 8.315787 6.040299 2.149332 5.310204 4.239270 5.847159 5.492303 7.136954 7.992816 6.952736 7.601706 2.696750 2.537801 3.007421 3.712822 1.102196 1.773170 0.000000 4.600440 5.438869 4.637241 3.597365 4.944649 2.615897 4.224810 5.940836 3.067679 4.869832 2.980553 6.691181 7.455922 7.152529 8.195188 6.534052 5.237541 7.239537 5.111020 2.093531 4.784836 3.724247 5.379555 5.244223 6.001079 6.979115 5.812212 6.284961 3.357013 3.703973 3.658977 4.175148 1.091372 1.770423 1.780941 0.000000 3.142827 4.267745 4.212366 3.061729 5.133646 3.050585 5.097980 6.085302 4.219091 6.046784 4.710422 5.249642 6.187884 5.280077 6.248712 4.417233 3.213079 4.940141 2.916557 2.683461 3.191127 2.472727 3.831767 3.957888 3.567364 4.608759 3.499337 3.752632 3.922896 4.794812 4.113182 4.229018 2.934134 3.100220 3.999338 2.537003 0.000000 3.449510 4.509813 4.600561 3.564824 5.546151 3.682673 5.599411 6.440977 4.805622 6.537581 5.314797 5.358766 6.286883 5.280716 6.184116 4.402028 3.348667 4.830546 3.023453 3.380111 3.539386 2.960282 4.095084 4.390792 3.373494 4.460208 3.264203 3.400050 4.610389 5.490575 4.753700 4.890529 3.536694 3.632707 4.593331 3.022197 0.698155 0.000000 0.5418751 0.3869873 0.2441664 1 -701.206009228 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.97D-14 1.00D-09 XBig12= 1.39D+02 4.78D+00. AX will form 56 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.97D-14 1.00D-09 XBig12= 1.42D+01 5.77D-01. 114 vectors produced by pass 2 Test12= 2.97D-14 1.00D-09 XBig12= 3.54D-01 8.66D-02. 114 vectors produced by pass 3 Test12= 2.97D-14 1.00D-09 XBig12= 3.51D-03 6.76D-03. 114 vectors produced by pass 4 Test12= 2.97D-14 1.00D-09 XBig12= 3.03D-05 5.47D-04. 114 vectors produced by pass 5 Test12= 2.97D-14 1.00D-09 XBig12= 2.22D-07 3.97D-05. 108 vectors produced by pass 6 Test12= 2.97D-14 1.00D-09 XBig12= 1.50D-09 2.66D-06. 45 vectors produced by pass 7 Test12= 2.97D-14 1.00D-09 XBig12= 9.82D-12 1.88D-07. 3 vectors produced by pass 8 Test12= 2.97D-14 1.00D-09 XBig12= 6.53D-14 1.75D-08. 3 vectors produced by pass 9 Test12= 2.97D-14 1.00D-09 XBig12= 4.20D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 843 with 117 vectors. Isotropic polarizability for W= 0.000000 252.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 60 61 62 63 64 65 66 67 68 69 O O O O O V V V V V -0.373937 -0.352625 -0.327911 -0.302650 -0.276719 0.004989 0.012439 0.039313 0.045357 0.047283 1.114687 1.179887 1.273428 1.610116 1.263466 1.186896 1.199450 0.129494 0.133476 0.123554 6.981036444126D+02 PT73562.100S 2023-01-17T17:28:29.000 -10.30338 -10.30246 -10.30078 -10.29595 -10.29515 -10.29414 -10.29222 -10.29110 -10.29046 -10.27662 -10.24765 -10.23946 -6.84229 -1.04502 -1.00787 -0.94714 -0.90326 -0.86109 -0.84714 -0.81194 -0.80578 -0.80104 -0.76953 -0.75992 -0.72009 -0.71568 -0.66835 -0.64889 -0.61984 -0.57969 -0.57392 -0.56241 -0.55334 -0.55256 -0.54017 -0.53494 -0.52094 -0.50646 -0.50473 -0.50090 -0.48919 -0.48235 -0.47965 -0.47693 -0.46655 -0.46406 -0.45730 -0.45290 -0.44676 -0.44138 -0.42200 -0.41913 -0.39013 -0.37725 -0.37394 -0.35263 -0.32791 -0.30265 -0.27672 0.00499 0.01244 0.03931 0.04536 0.04728 0.05673 0.05897 0.06002 0.06645 0.07099 0.07363 0.07684 0.07797 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10455 0.88454 0.17263 0.21725 0.23480 0.76656 0.43918 0.50411 0.52999 0.44505 0.32942 0.16038 0.16030 -0.03731 0.00892 -0.12888 -0.00511 0.02422 0.01010 0.01899 0.01337 0.01314 1.10446 0.88453 0.17451 0.22039 0.23937 0.76379 0.44591 0.50790 0.53369 0.42987 0.33804 0.13396 0.14278 -0.13658 -0.01901 -0.01925 -0.00636 0.02348 0.01118 0.01937 0.01273 0.01275 1.10448 0.88451 0.17494 0.22164 0.23613 0.76504 0.44428 0.50869 0.53149 0.43271 0.33046 0.15128 0.14989 -0.05702 -0.03257 -0.04748 0.02906 0.02305 0.01120 0.01888 0.01362 0.01342 1.10448 0.88452 0.17816 0.21591 0.23719 0.76375 0.45086 0.50364 0.53218 0.44966 0.32275 0.12799 0.10346 0.03341 -0.04430 -0.00684 0.03241 0.02124 0.01070 0.01897 0.01243 0.01234 1.10438 0.88470 0.17937 0.22820 0.23301 0.75103 0.45221 0.52423 0.52051 0.49719 0.34797 0.18435 0.23201 0.03610 0.03352 -0.02042 0.09886 0.01811 0.00581 0.01590 0.00923 0.00976 1.10450 0.88469 0.18536 0.23111 0.20964 0.75530 0.46013 0.52844 0.49646 0.44160 0.38190 0.28131 0.01929 0.00903 0.04230 -0.15481 0.12057 0.02768 0.01417 0.03775 0.00937 0.01034 1.10444 0.88473 0.17432 0.22347 0.23694 0.75633 0.43968 0.51326 0.53001 0.43979 0.35156 0.24720 0.17782 0.14393 0.00466 0.04195 -0.03647 0.01469 0.01156 0.01985 0.00644 0.00612 0.27112 0.49596 0.03136 -0.02396 0.00580 0.00444 0.01484 1.10440 0.88470 0.17957 0.22155 0.23729 0.75295 0.44882 0.50863 0.52875 0.46146 0.36386 0.24025 0.15523 0.12805 0.05371 0.03255 0.05677 0.01243 0.01049 0.02037 0.00617 0.00575 0.27236 0.49306 0.02204 -0.05294 0.00667 0.01153 0.00636 0.27241 0.48930 0.05147 -0.00904 0.00669 0.01140 0.00707 1.10440 0.88468 0.17454 0.23059 0.23396 0.75312 0.44319 0.52856 0.52146 0.48834 0.34739 0.17614 0.24703 0.05643 0.03146 -0.03238 0.13303 0.01844 0.00538 0.01632 0.00904 0.01022 0.27123 0.49517 0.02773 -0.03555 0.00575 0.00438 0.01485 1.10442 0.88473 0.17297 0.22514 0.23788 0.75484 0.43841 0.51524 0.53055 0.44986 0.36184 0.22842 0.18347 0.17863 0.00774 -0.00749 0.03637 0.01380 0.00999 0.02125 0.00672 0.00616 0.27245 0.49367 0.02635 -0.04445 0.00635 0.01118 0.00701 1.10447 0.88469 0.17091 0.22412 0.23711 0.75630 0.43117 0.51490 0.52862 0.46622 0.36946 0.26203 0.17578 -0.12264 0.02470 0.06031 0.01191 0.01637 0.01061 0.02018 0.00663 0.00522 1.10445 0.88470 0.16642 0.22051 0.24515 0.75251 0.43000 0.51202 0.56324 0.51884 0.36433 0.20560 0.14557 -0.18247 -0.04881 -0.07910 -0.07421 0.01306 0.00497 0.02052 0.00861 0.00939 0.27355 0.48767 0.03813 -0.05698 0.00623 0.01212 0.00613 1.13283 0.85385 0.06006 0.18598 0.20776 0.66443 0.15022 0.38275 0.43204 0.37974 0.05564 0.06847 0.04242 0.14701 0.05359 0.04320 0.04745 0.03451 0.01794 0.03305 0.01522 0.01715 1.09538 0.89595 0.22744 0.32685 0.23409 0.84283 0.54567 0.70847 0.55501 0.72346 0.30263 0.60193 0.30990 -0.39868 -0.13440 -0.00890 -0.04942 0.01058 0.00753 0.00444 0.00420 0.00812 1.10418 0.88488 0.21119 0.22524 0.21750 0.72322 0.50472 0.53294 0.51196 0.50689 0.35582 0.37085 0.36157 0.10235 -0.03413 -0.03831 0.02909 0.01062 0.00422 0.00475 0.00173 0.00891 0.26074 0.45726 0.06002 0.08207 0.00997 0.01194 0.00559 0.26989 0.48214 0.06076 0.01837 0.00534 0.00648 0.01204 0.26786 0.47826 0.06284 -0.04081 0.01016 0.00771 0.00644 1.10421 0.88492 0.20869 0.22587 0.21661 0.72429 0.49890 0.53460 0.50981 0.51733 0.35768 0.35904 0.37635 0.19607 0.00852 -0.02709 0.00275 0.00705 0.00690 0.00584 0.00272 0.00822 0.26272 0.48289 0.03809 0.00716 0.01005 0.00884 0.00584 0.26736 0.47981 0.05284 0.01521 0.00656 0.00623 0.01137 0.27004 0.47642 0.06341 0.00154 0.00768 0.00827 0.00784 1.10439 0.88485 0.19859 0.21441 0.22125 0.74041 0.48199 0.51271 0.52204 0.48987 0.21734 0.32241 0.33366 0.06199 -0.02279 -0.01701 0.04689 0.01654 0.01128 0.00439 0.01960 0.01468 0.27191 0.48150 0.06559 0.00053 0.00337 0.01265 0.00462 0.27324 0.47836 0.04151 -0.01992 0.00358 0.00475 0.01271 0.27348 0.47343 0.05201 0.02494 0.00910 0.00620 0.00610 1.10437 0.88489 0.20115 0.21648 0.21790 0.73662 0.48663 0.51503 0.51723 0.50717 0.22310 0.32287 0.32030 0.05915 -0.04045 -0.00466 0.01216 0.01668 0.01189 0.00513 0.01840 0.01401 0.27291 0.48123 0.04681 -0.00499 0.00359 0.00516 0.01232 0.27250 0.48304 0.08095 0.00404 0.00362 0.01296 0.00451 0.27303 0.47596 0.03985 0.00939 0.00958 0.00607 0.00567 0.27205 0.46780 0.34352 -0.07424 0.00381 0.00778 0.00012 0.27289 0.51974 0.13804 0.03903 0.00337 0.00740 0.00004 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C H C H H C H C H C C H B N C H H H C H H H C H H H C H H H H H 0.133800 0.182477 0.092302 0.035065 -0.346022 -0.096145 -0.292275 0.200441 -0.413774 0.240923 0.170699 -0.381315 0.216445 -0.360938 0.227440 -0.159061 0.214702 0.233146 -0.025308 0.186905 -0.600198 0.112403 0.144979 0.207541 -0.729272 0.184415 0.160619 0.164797 -0.379501 0.159818 0.205773 0.154740 -0.346045 0.182973 0.138373 0.180442 -0.020851 0.019485 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 12 14 16 17 19 20 21 25 29 33 C C C C C C C C C C C C B N C C C C 0.133800 0.182477 0.092302 0.035065 -0.145581 -0.096145 -0.051352 -0.243075 -0.164870 -0.133498 0.074085 0.214702 -0.005822 0.166054 -0.135274 -0.219441 0.140831 0.155743 0.00000 164.796 -46.450 320.173 1.859 2.158 272.590 171.473 -35.297 282.329 0.892 1.676 256.947 -1226.1865 -1206.4962 -4.9104 0.0004 0.0006 0.0006 5.8346 6.4091 23.9211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1226.0516 -1206.3646 23.9151 57.2221 81.9357 91.7212 97.9057 113.3368 124.1175 133.3505 149.8511 171.2894 185.3396 217.7804 220.5333 241.9174 257.4562 271.0907 285.3067 299.3205 306.4205 339.5188 367.4717 387.2960 400.7161 465.0203 470.3626 478.7418 528.4676 567.6226 586.8763 602.9871 647.3021 658.8950 681.2416 737.8381 747.8508 759.0545 784.9263 801.5245 833.6889 842.7229 859.3739 898.0124 926.1127 929.1315 940.5827 987.4031 1000.9738 1003.0169 1004.1035 1053.1105 1056.4915 1075.9082 1089.2661 1120.7620 1136.4424 1145.3638 1165.5214 1180.9979 1193.4352 1199.7338 1223.8102 1242.9077 1252.7729 1258.9435 1310.0086 1327.9752 1343.8098 1355.6578 1402.9131 1434.7272 1446.2609 1448.8071 1452.3855 1470.4061 1474.1405 1477.2232 1484.5610 1496.1755 1500.0304 1502.9677 1514.1858 1517.7323 1524.6506 1645.8133 1671.1094 1674.5267 1739.1551 2967.2739 2970.8505 3010.9472 3015.1977 3079.0541 3083.0503 3084.0116 3089.9459 3120.4302 3124.9698 3134.2215 3140.4221 3175.9454 3187.4596 3196.0312 3204.1471 3211.9863 3215.8150 5126.4775 1.0080 1.0081 3.3714 2.8028 1.3265 1.7159 2.0215 2.0630 3.2117 2.0803 2.7492 3.2450 1.2135 1.0491 1.0648 1.4071 1.1803 2.8335 1.6872 3.3297 2.7763 3.0397 3.6472 4.2944 2.6106 4.1216 3.5754 3.1924 3.5646 3.4825 4.3378 6.0821 5.5535 4.0853 1.3238 5.0793 2.6438 3.6973 1.4624 1.7774 2.2984 4.2625 1.4039 3.2023 1.5651 1.8862 1.4536 3.4996 1.3652 5.8535 1.3222 2.9803 3.0104 1.4901 1.7609 1.2519 2.2041 2.4708 2.1593 1.4867 1.7716 1.3922 2.6685 2.4267 2.6141 2.7952 2.2575 1.4809 1.5696 2.8483 2.3160 2.4953 1.1515 1.0556 1.0678 1.0965 1.1445 1.0883 1.0564 1.0644 1.2411 2.0282 1.4847 4.0909 1.4976 8.8952 8.4059 7.3948 8.3477 1.0540 1.0555 1.0457 1.0409 1.0794 1.0861 1.0807 1.0899 1.1031 1.1022 1.1027 1.1020 1.0870 1.0865 1.0920 1.0927 1.0966 1.0967 1.0078 0.8927 0.8644 0.0011 0.0054 0.0052 0.0085 0.0114 0.0156 0.0292 0.0218 0.0364 0.0561 0.0246 0.0293 0.0305 0.0485 0.0461 0.1227 0.0809 0.1758 0.1536 0.2064 0.2902 0.3795 0.2470 0.5251 0.4661 0.4311 0.5865 0.6611 0.8803 1.3029 1.3710 1.0450 0.3620 1.6292 0.8712 1.2551 0.5309 0.6728 0.9412 1.7835 0.6109 1.5215 0.7909 0.9594 0.7577 2.0103 0.8059 3.4696 0.7854 1.9474 1.9798 1.0163 1.2310 0.9265 1.6772 1.9097 1.7282 1.2217 1.4867 1.1806 2.3547 2.2087 2.4173 2.6102 2.2826 1.5387 1.6700 3.0841 2.6856 3.0263 1.4191 1.3055 1.3272 1.3969 1.4653 1.3992 1.3718 1.4039 1.6454 2.6993 2.0056 5.5522 2.0511 14.1960 13.8307 12.2168 14.8763 5.4676 5.4887 5.5856 5.5757 6.0291 6.0823 6.0561 6.1310 6.3286 6.3417 6.3819 6.4033 6.4599 6.5040 6.5722 6.6096 6.6656 6.6821 15.6054 0.0511 0.3605 0.2254 1.0439 0.8481 0.7855 2.5220 2.4217 0.2331 0.3331 0.5265 0.7104 0.6740 0.5625 0.3473 1.1154 0.6083 0.8440 2.3145 0.6747 0.6899 0.6677 1.0954 0.0877 2.9946 1.1535 5.3115 5.1859 2.7192 3.0297 13.1219 0.1338 0.0783 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