Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 20-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 65 66 332 (5D, 7F) def2SVP 105 105 C1[X(C12H22BIN)] C1[X(C12H22BIN)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 295.8505699999999 0 2 AuxInfo=1/0/N:30,34,3,5,2,1,28,4,9,12;15,19,23,14,13/E:(1,2)(3,4)(5,6);(1,2,3)/CRV:3.3,4.3,5.3,6.3,8.3;/rA:37nC3C3C3C3C3HHHBHHNICCHHHCHHHCHHHHCHCHHHCHHH/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;;s13;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;s4;s28;s28;s30;s30;s30;s28;s34;s34;s34;/rC:2.5636,.7543,1.2895;2.4758,-.93,-.4259;3.1193,-.0536,-1.2687;3.4981,1.2432,-.8734;3.1989,1.6232,.4508;2.3248,1.0083,2.3213;3.3324,-.3961,-2.2832;3.4699,2.6093,.8317;1.4754,-1.3619,1.8382;1.1562,-2.4834,1.56;1.2539,-.8883,2.9253;2.1694,-.5369,.8993;-1.8812,-.818,-.0271;-1.4663,1.3604,-.1264;-1.0198,1.7984,1.2629;-.1079,1.2738,1.5779;-.7979,2.8792,1.2362;-1.8019,1.6278,2.0162;-.3659,1.5697,-1.1586;.5595,1.0459,-.8854;-.6762,1.2336,-2.1582;-.1376,2.648,-1.2156;-2.7608,2.0503,-.54;-3.1038,1.715,-1.529;-3.5669,1.8772,.1871;-2.5768,3.1372,-.5933;2.2074,-1.9065,-.7712;4.2146,2.1979,-1.8464;4.2165,3.1872,-1.4388;3.4776,2.2011,-3.1985;3.8049,3.0368,-3.7811;3.6923,1.2941,-3.7239;2.4235,2.2747,-3.03;5.6657,1.7254,-2.0538;6.1966,2.4492,-2.6362;6.1434,1.6128,-1.103;5.6651,.7861,-2.5662; /usr/local/CompChem/Gaussian/g16/g16 Output=42_tBuI_a.log chk=42_tBuI_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 12 12 12 12 1 1 1 11 1 1 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 3 1 1 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 4 4 5 6 9 9 9 13 14 14 14 15 15 15 19 19 19 23 23 23 28 28 28 30 30 30 34 34 34 5 6 12 3 12 27 4 7 5 28 8 16 10 11 12 14 15 19 23 16 17 18 20 21 22 24 25 26 29 30 34 31 32 33 35 36 37 1.3645 1.0891 1.4054 1.3756 1.4158 1.07 1.4077 1.0917 1.4098 1.54 1.0913 2.5575 1.1988 1.2063 1.4296 2.2198 1.5235 1.5232 1.5241 1.0982 1.1037 1.0992 1.0978 1.0993 1.1037 1.0992 1.0992 1.1037 1.07 1.54 1.54 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 5 6 3 3 12 2 2 4 3 3 5 1 1 4 1 10 10 11 1 1 2 13 13 13 15 15 19 14 14 14 16 16 17 6 14 14 14 20 20 21 14 14 14 24 24 25 4 4 4 29 29 30 28 28 28 31 31 32 28 28 28 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 9 9 9 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 19 19 19 19 19 19 23 23 23 23 23 23 28 28 28 28 28 28 30 30 30 30 30 30 34 34 34 34 34 34 6 12 12 12 27 27 4 7 7 5 28 28 4 8 8 16 11 12 12 2 9 9 15 19 23 19 23 23 16 17 18 17 18 18 15 20 21 22 21 22 22 24 25 26 25 26 26 29 30 34 30 34 34 31 32 33 32 33 33 35 36 37 36 37 37 122.402 123.027 114.5706 119.8566 120.0717 120.0717 122.7316 117.4388 119.8292 117.0668 121.2578 121.6745 120.2958 118.4564 121.2473 87.555 121.838 121.1146 117.029 117.0164 118.9494 124.0276 107.2242 107.4675 107.3119 111.5179 111.4815 111.5627 111.5613 108.563 111.8312 107.9218 108.6713 108.1602 157.3399 112.0064 111.7321 108.5795 108.5659 107.7391 108.0656 111.7846 111.843 108.4989 108.5627 107.9951 108.0159 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 12 12 5 12 5 5 6 6 12 12 27 27 3 3 27 27 2 2 7 7 3 3 28 28 3 3 3 5 5 5 1 10 10 11 11 13 13 13 19 19 19 23 23 23 13 13 13 15 15 15 23 23 23 13 13 13 15 15 15 19 19 19 14 17 18 4 4 4 29 29 29 34 34 34 4 4 4 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 5 5 5 6 6 12 12 12 12 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 28 28 28 28 28 28 16 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 16 16 16 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 4 8 4 8 16 16 2 9 2 9 4 7 4 7 1 9 1 9 5 28 5 28 1 8 1 8 29 30 34 29 30 34 15 1 2 1 2 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 6 6 6 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 179.3779 -0.3704 -0.3618 179.8899 105.1871 -75.0529 0.839 -178.2657 -178.9193 1.9759 0.0089 -179.7403 -179.9911 0.2597 -0.6497 178.4051 179.3503 -1.5949 0.4781 -179.8605 -179.7784 -0.1171 -0.3036 179.4376 -179.9634 -0.2222 167.319 47.319 -72.6811 -13.0354 -133.0354 106.9646 -99.1339 -177.7727 3.1896 0.6915 -178.3462 60.6643 179.4627 -61.2815 -56.7249 62.0734 -178.6707 177.8454 -63.3563 55.8995 -60.5923 61.4664 -179.4443 56.6498 178.7085 -62.2022 -177.9655 -55.9068 63.1825 -61.1428 60.8317 179.8749 -178.2707 -56.2962 62.7471 56.3244 178.2989 -62.6578 119.1969 0.0171 -117.0514 165.1965 -74.8035 45.1965 45.1965 165.1965 -74.8035 -74.8035 45.1965 165.1965 -173.3986 -53.3986 66.6014 -53.3986 66.6014 -173.3986 66.6014 -173.3985 -53.3986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 348 A 332 A 571 348 1198.0911760416 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 28 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00099 0.00106 0.00247 0.00348 0.00391 0.00455 0.00475 0.00552 0.01212 0.01626 0.01704 0.01833 0.01973 0.02016 0.02151 0.02242 0.02299 0.02362 0.03784 0.03892 0.04353 0.04677 0.04991 0.05060 0.05354 0.05398 0.05427 0.05432 0.05442 0.05504 0.05603 0.05676 0.05824 0.05839 0.07001 0.07120 0.10747 0.11161 0.11862 0.13595 0.14099 0.14514 0.15202 0.15888 0.15987 0.16000 0.16001 0.16002 0.16005 0.16006 0.16011 0.16016 0.16019 0.16046 0.16107 0.16155 0.16217 0.16340 0.16427 0.17385 0.18134 0.18578 0.20629 0.21623 0.22761 0.23055 0.24210 0.24313 0.24827 0.24965 0.28579 0.28939 0.29472 0.30026 0.30523 0.30890 0.32869 0.33280 0.33294 0.33307 0.33763 0.33767 0.33772 0.33819 0.34548 0.34654 0.34697 0.35025 0.36964 0.37220 0.37224 0.37233 0.37244 0.37249 0.37331 0.38487 0.40305 0.41157 0.42662 0.43018 0.44448 0.46088 0.50995 0.59536 -2.48233480e-08 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 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 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 2.58568 2.05874 2.64979 2.57674 2.64899 2.05784 2.68429 2.06415 2.66985 2.85622 2.06518 5.12448 2.27529 2.27936 2.69156 4.19245 2.87961 2.87885 2.88025 2.07566 2.08576 2.07713 2.07475 2.07761 2.08647 2.07724 2.07727 2.08583 2.08511 2.90076 2.89718 2.08120 2.08255 2.07877 2.08066 2.07866 2.08207 2.14158 2.13220 2.00939 2.13456 2.14184 2.00670 2.12783 2.05129 2.10399 2.01476 2.13172 2.13614 2.12944 2.05852 2.09523 1.41065 2.15358 2.06906 2.06042 2.02757 2.13164 2.12382 1.87391 1.87585 1.87345 1.94395 1.94538 1.94697 1.94694 1.89513 1.95196 1.88401 1.89663 1.88705 2.71154 1.95294 1.95191 1.89432 1.89428 1.88261 1.88536 1.95070 1.95151 1.89457 1.89444 1.88507 1.88532 1.86579 1.94237 1.95817 1.87590 1.87601 1.94081 1.93768 1.93659 1.93994 1.87992 1.88880 1.87849 1.93384 1.94085 1.94219 1.88920 1.87440 1.88080 3.13602 -0.00785 -0.00134 3.13798 1.90780 -1.23775 0.00445 -3.11837 -3.13321 0.02716 -0.00167 -3.13068 3.12424 -0.00478 -0.00296 3.11995 -3.13000 -0.00709 0.00472 -3.10154 3.13336 0.02710 -0.00324 3.14068 3.10292 -0.03635 -3.05972 1.17990 -1.00736 0.11966 -1.92390 2.17202 -1.97329 -3.11579 0.04560 0.00943 -3.11237 1.06583 3.13988 -1.06245 -0.98340 1.09065 -3.11168 3.11294 -1.09620 0.98466 -1.06167 1.06787 -3.13710 0.98638 3.11592 -1.08906 -3.11084 -0.98131 1.09691 -1.06573 1.06210 3.14018 -3.11312 -0.98529 1.09279 0.98490 3.11273 -1.09238 2.09199 0.01132 -2.03128 3.10180 -1.09137 0.99834 1.06440 -3.12877 -1.03906 -0.98448 1.10554 -3.08794 -3.07855 -0.97657 1.12041 -1.03229 1.06969 -3.11651 1.01652 3.11850 -1.06770 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00041 0.00033 0.00001 -0.00007 0.00009 0.00001 -0.00003 0.00003 -0.00006 -0.00000 0.00000 0.00008 0.00004 0.00011 0.00004 0.00008 -0.00002 0.00002 -0.00003 -0.00002 -0.00007 -0.00006 -0.00017 -0.00017 -0.00017 -0.00013 -0.00013 -0.00012 0.00084 -0.00009 -0.00017 0.00000 -0.00008 0.00014 0.00014 0.00014 0.00013 0.00013 0.00013 0.00012 0.00012 0.00012 0.00006 0.00005 0.00006 0.00005 0.00005 0.00005 0.00007 0.00006 0.00007 0.00005 0.00004 0.00004 0.00006 0.00006 0.00006 0.00005 0.00004 0.00004 -0.00130 -0.00129 -0.00128 -0.00008 -0.00009 -0.00008 -0.00010 -0.00011 -0.00010 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00006 -0.00003 -0.00005 -0.00002 -0.00006 -0.00007 -0.00004 2.58571 2.05873 2.64978 2.57672 2.64901 2.05783 2.68433 2.06415 2.66979 2.85622 2.06518 5.12662 2.27529 2.27937 2.69156 4.19245 2.87960 2.87884 2.88026 2.07566 2.08576 2.07712 2.07474 2.07761 2.08647 2.07724 2.07727 2.08583 2.08510 2.90077 2.89717 2.08120 2.08254 2.07877 2.08065 2.07865 2.08206 2.14159 2.13220 2.00939 2.13455 2.14184 2.00670 2.12782 2.05131 2.10398 2.01478 2.13167 2.13617 2.12943 2.05850 2.09525 1.41047 2.15358 2.06908 2.06040 2.02758 2.13164 2.12381 1.87390 1.87586 1.87343 1.94396 1.94538 1.94697 1.94692 1.89513 1.95199 1.88402 1.89663 1.88704 2.71145 1.95295 1.95192 1.89432 1.89427 1.88262 1.88537 1.95070 1.95151 1.89457 1.89444 1.88507 1.88532 1.86581 1.94234 1.95819 1.87590 1.87599 1.94081 1.93768 1.93659 1.93994 1.87992 1.88880 1.87851 1.93382 1.94084 1.94220 1.88920 1.87440 1.88082 3.13594 -0.00794 -0.00133 3.13797 1.90821 -1.23742 0.00446 -3.11844 -3.13312 0.02717 -0.00169 -3.13065 3.12418 -0.00478 -0.00296 3.12003 -3.12996 -0.00698 0.00475 -3.10146 3.13334 0.02712 -0.00327 3.14066 3.10285 -0.03641 -3.05990 1.17973 -1.00753 0.11953 -1.92403 2.17190 -1.97245 -3.11587 0.04544 0.00943 -3.11245 1.06596 3.14001 -1.06231 -0.98327 1.09078 -3.11155 3.11306 -1.09608 0.98478 -1.06161 1.06792 -3.13705 0.98644 3.11596 -1.08900 -3.11077 -0.98125 1.09697 -1.06568 1.06214 3.14022 -3.11306 -0.98523 1.09285 0.98494 3.11277 -1.09234 2.09069 0.01004 -2.03256 3.10172 -1.09146 0.99826 1.06430 -3.12888 -1.03916 -0.98455 1.10546 -3.08801 -3.07862 -0.97665 1.12035 -1.03233 1.06965 -3.11654 1.01646 3.11844 -1.06775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001699 0.000510 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.237146e-08 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 1 1 1 2 2 2 3 3 4 4 5 6 9 9 9 13 14 14 14 15 15 15 19 19 19 23 23 23 28 28 28 30 30 30 34 34 34 5 6 12 3 12 27 4 7 5 28 8 16 10 11 12 14 15 19 23 16 17 18 20 21 22 24 25 26 29 30 34 31 32 33 35 36 37 1.3683 1.0894 1.4022 1.3636 1.4018 1.089 1.4205 1.0923 1.4128 1.5114 1.0928 2.7118 1.204 1.2062 1.4243 2.2186 1.5238 1.5234 1.5242 1.0984 1.1037 1.0992 1.0979 1.0994 1.1041 1.0992 1.0992 1.1038 1.1034 1.535 1.5331 1.1013 1.102 1.1 1.101 1.1 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 5 6 3 3 12 2 2 4 3 3 5 1 1 4 1 10 10 11 1 1 2 13 13 13 15 15 19 14 14 14 16 16 17 6 14 14 14 20 20 21 14 14 14 24 24 25 4 4 4 29 29 30 28 28 28 31 31 32 28 28 28 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 9 9 9 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 19 19 19 19 19 19 23 23 23 23 23 23 28 28 28 28 28 28 30 30 30 30 30 30 34 34 34 34 34 34 6 12 12 12 27 27 4 7 7 5 28 28 4 8 8 16 11 12 12 2 9 9 15 19 23 19 23 23 16 17 18 17 18 18 15 20 21 22 21 22 22 24 25 26 25 26 26 29 30 34 30 34 34 31 32 33 32 33 33 35 36 37 36 37 37 122.7037 122.1661 115.1297 122.301 122.7182 114.9752 121.9156 117.5305 120.55 115.4375 122.1385 122.3916 122.0077 117.9444 120.0477 80.8242 123.3911 118.5484 118.0533 116.1712 122.1338 121.686 107.3669 107.4783 107.3405 111.3801 111.4618 111.5531 111.5516 108.5831 111.8392 107.9455 108.6689 108.1201 155.3596 111.8955 111.8364 108.5367 108.5345 107.8659 108.0234 111.767 111.8133 108.5508 108.5437 108.0067 108.021 106.9017 111.2894 112.1948 107.4813 107.4875 111.2002 111.0211 110.9584 111.1504 107.7117 108.2204 107.6298 110.801 111.2023 111.2795 108.2431 107.3955 107.7618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 12 5 12 5 5 6 6 12 12 27 27 3 3 27 27 2 2 7 7 3 3 28 28 3 3 3 5 5 5 1 10 10 11 11 13 13 13 19 19 19 23 23 23 13 13 13 15 15 15 23 23 23 13 13 13 15 15 15 19 19 19 14 17 18 4 4 4 29 29 29 34 34 34 4 4 4 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 5 5 5 6 6 12 12 12 12 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 28 28 28 28 28 28 16 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 16 16 16 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 4 8 4 8 16 16 2 9 2 9 4 7 4 7 1 9 1 9 5 28 5 28 1 8 1 8 29 30 34 29 30 34 15 1 2 1 2 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 6 6 6 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 179.6809 -0.4496 -0.0766 179.7929 109.3089 -70.9178 0.2551 -178.6694 -179.5195 1.556 -0.0954 -179.375 179.0059 -0.2737 -0.1699 178.7598 -179.3358 -0.406 0.2702 -177.7052 179.5283 1.5529 -0.1856 179.9476 177.7841 -2.0827 -175.3092 67.6032 -57.7176 6.8561 -110.2315 124.4477 -113.0612 -178.5214 2.6129 0.5401 -178.3255 61.0674 179.9018 -60.8741 -56.3446 62.4898 -178.2861 178.3581 -62.8074 56.4167 -60.829 61.1843 -179.7428 56.5156 178.5288 -62.3983 -178.2381 -56.2248 62.848 -61.0619 60.8539 179.9189 -178.3686 -56.4529 62.6121 56.4304 178.3462 -62.5888 119.8624 0.6487 -116.384 177.7201 -62.5308 57.2005 60.9857 -179.2652 -59.5338 -56.4063 63.3428 -176.9259 -176.388 -55.9533 64.1948 -59.1459 61.2888 -178.5631 58.2423 178.677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0318082813 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 0 295.8505699999999 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AuxInfo=1/0/N:30,34,3,5,2,1,28,4,9,12;15,19,23,14,13/E:(1,2)(3,4)(5,6);(1,2,3)/CRV:3.3,4.3,5.3,6.3,8.3;/rA:37nC3C3C3C3C3HHHBHHNICCHHHCHHHCHHHHCHCHHHCHHH/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;;s13;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;s4;s28;s28;s30;s30;s30;s28;s34;s34;s34;/rC:2.6329,.8274,1.4431;2.4864,-.9061,-.1812;3.121,-.1168,-1.0942;3.5449,1.2022,-.7807;3.2691,1.6313,.5368;2.419,1.1447,2.4631;3.2853,-.5304,-2.0917;3.5635,2.6332,.859;1.5259,-1.2976,2.0583;1.2185,-2.4126,1.7239;1.2978,-.8463,3.1533;2.2127,-.4715,1.1231;-1.4947,-.8676,-.5618;-1.3342,1.3322,-.3225;-1.0494,1.6102,1.1484;-.1043,1.152,1.47;-.9637,2.7014,1.29;-1.857,1.2435,1.7977;-.1898,1.8066,-1.2091;.767,1.3518,-.9209;-.376,1.5863,-2.27;-.0913,2.9009,-1.0996;-2.6654,1.9347,-.7563;-2.8895,1.7126,-1.8093;-3.4986,1.5724,-.1376;-2.6079,3.0312,-.6436;2.1418,-1.913,-.4122;4.2031,2.0996,-1.8034;4.5032,3.021,-1.2758;3.2169,2.5017,-2.9089;3.6893,3.1878,-3.6293;2.8683,1.6176,-3.4668;2.3313,3.0009,-2.4884;5.4716,1.4725,-2.3933;5.9668,2.1702,-3.0863;6.1883,1.2058,-1.6026;5.2388,.5561,-2.9589; 0.000000 2.380142 0.000000 2.750917 1.363550 0.000000 2.432598 2.434117 1.420465 0.000000 1.368285 2.750734 2.395369 1.412823 0.000000 1.089436 3.347109 3.839084 3.434136 2.160987 0.000000 3.842411 2.104582 1.092303 2.188184 3.403281 4.929797 0.000000 2.113758 3.843032 3.401908 2.176374 1.092845 2.469515 4.335015 0.000000 2.473752 2.468021 3.725123 4.287784 3.732490 2.631811 4.572327 4.587032 0.000000 3.546467 2.739843 4.102704 4.975193 4.686923 3.826575 4.730038 5.630942 1.204031 0.000000 2.740186 3.540578 4.679491 4.972170 4.107330 2.386970 5.617853 4.743832 1.206188 2.122054 0.000000 1.402211 1.401788 2.422203 2.863653 2.425130 2.109628 3.389494 3.396099 1.424310 2.262183 2.258199 0.000000 4.891776 3.999448 4.706562 5.452528 5.490421 5.340101 5.030228 6.313428 4.021679 3.869497 4.647682 4.091562 0.000000 4.371492 4.430259 4.748026 4.902359 4.692351 4.677783 5.285809 5.203478 4.556789 4.972713 4.873912 4.233689 2.218551 0.000000 3.776037 4.538873 5.040181 4.999577 4.361592 3.738291 5.819816 4.733819 3.989354 4.653728 3.945014 3.869815 3.043387 1.523823 0.000000 2.756503 3.697853 4.311296 4.287812 3.532752 2.711760 5.196716 4.002541 3.000676 3.810595 2.965244 2.850415 3.184296 2.181324 1.098393 0.000000 4.058423 5.204066 5.505580 5.183017 4.430474 3.904153 6.319447 4.548219 4.772900 5.577079 4.601385 4.492816 4.055698 2.147613 1.103736 1.780947 0.000000 4.523014 5.234702 5.915523 5.985866 5.293059 4.328597 6.687128 5.673968 4.239014 4.778230 4.019695 4.467569 3.186701 2.185491 1.099168 1.785374 1.783545 0.000000 3.995039 3.946824 3.830631 3.807513 3.878499 4.552929 4.279873 4.364345 4.822385 5.328011 5.318058 4.049833 3.045156 1.523420 2.517024 2.759239 2.765007 3.483867 0.000000 3.056924 2.932849 2.779895 2.785484 2.909176 3.771407 3.354926 3.553906 4.058402 4.622745 4.659695 3.097176 3.189042 2.184872 2.765528 2.552554 3.115300 3.779921 1.097908 0.000000 4.839017 4.332229 4.063439 4.211801 4.600732 5.514472 4.232913 5.138697 5.537853 5.872375 6.175082 4.738044 3.192309 2.185293 3.484206 3.774915 3.776607 4.342457 1.099422 1.783682 0.000000 4.264471 4.688409 4.407370 4.026118 3.947414 4.698817 4.915268 4.155192 5.496786 6.158006 5.835963 4.649957 4.057055 2.146939 2.763600 3.108329 2.551714 3.776060 1.104113 1.779960 1.782963 0.000000 5.842479 5.911130 6.148516 6.253407 6.081260 6.069560 6.578066 6.472703 5.994676 6.335189 6.223008 5.754803 3.043144 1.524165 2.518864 3.482511 2.769631 2.766580 2.519897 3.485412 2.766582 2.770751 0.000000 6.469754 6.197433 6.323246 6.536090 6.590799 6.837830 6.575668 7.043317 6.596564 6.809978 6.979163 6.277074 3.187253 2.184941 3.484881 4.338766 3.780466 3.781020 2.767202 3.780137 2.558511 3.121759 1.099227 0.000000 6.375633 6.478087 6.898370 7.082550 6.801460 6.478037 7.366327 7.210540 6.189088 6.449565 6.299702 6.195700 3.185777 2.185528 2.766584 3.779189 3.120617 2.558981 3.485872 4.342574 3.781309 3.781513 1.099241 1.784710 0.000000 6.056111 6.455070 6.552285 6.420390 6.155640 6.203253 7.036491 6.364152 6.567101 7.062671 6.686273 6.215198 4.055361 2.147522 2.767617 3.777122 2.559490 3.117613 2.768851 3.779843 3.116776 2.560866 1.103774 1.782343 1.782516 0.000000 3.345599 1.088960 2.156444 3.436413 3.838361 4.206405 2.457590 4.929975 2.619395 2.380147 3.816180 2.107105 3.786805 4.756297 5.003195 4.240494 5.816771 5.553178 4.461727 3.578801 4.694227 5.350955 6.167022 6.356948 6.636149 6.859908 0.000000 3.824103 3.822706 2.566402 1.511447 2.562894 4.722060 2.800485 2.789631 5.798346 6.458361 6.456645 4.374550 6.543003 5.783060 6.044938 5.492451 6.052055 7.101068 4.442578 3.625554 4.631327 4.424844 6.949771 7.103142 7.897418 6.971537 4.720746 0.000000 3.962638 4.548453 3.433594 2.114629 2.596197 4.673741 3.842149 2.364487 6.215377 7.022307 6.696869 4.816539 7.183779 6.151177 6.220858 5.680011 6.047590 7.284111 4.848094 4.107522 5.182086 4.599524 7.269054 7.526583 8.211204 7.139196 5.537761 1.103391 0.000000 4.699348 4.425737 3.187286 2.515056 3.554325 5.597875 3.141112 3.786044 6.478171 7.043248 7.186268 5.109331 6.249832 5.363754 5.954642 5.659232 5.928596 7.034137 3.870152 3.358025 3.762332 3.791715 6.289383 6.254613 7.324070 6.272161 5.184498 1.535017 2.142737 0.000000 5.693571 5.486037 4.203580 3.475361 4.467237 6.550230 4.043874 4.524197 7.559609 8.131853 8.246066 6.177082 7.261546 6.293985 6.911666 6.673786 6.788767 7.999629 4.776270 4.387062 4.575959 4.557963 7.085670 6.983543 8.152804 6.970931 6.225979 2.186788 2.495884 1.101326 0.000000 4.978671 4.160575 2.949808 2.801025 4.023690 5.965717 2.584406 4.497485 6.389625 6.775603 7.236303 5.085442 5.801006 5.256395 6.053852 5.781504 6.203783 7.084046 3.805944 3.311792 3.458174 4.001241 6.170036 5.992424 7.184989 6.321208 4.724825 2.186535 3.072992 1.102038 1.779295 0.000000 4.502412 4.540024 3.505287 2.761237 3.450714 5.288751 3.679349 3.585915 6.308566 6.948982 6.906410 5.011459 5.771957 4.572978 5.156576 5.002024 5.022357 6.245102 3.069066 2.761112 3.062424 2.794319 5.394841 5.420172 6.446359 5.272615 5.337858 2.187441 2.487599 1.100039 1.783427 1.777327 0.000000 4.815857 4.411652 3.120739 2.526980 3.669073 5.745480 2.980367 3.945311 6.561889 7.080603 7.318645 5.173443 7.573652 7.115288 7.422008 6.791095 7.516036 8.445424 5.793581 4.931105 5.850009 5.887288 8.312877 8.384926 9.250052 8.412454 5.145272 1.533120 2.141167 2.531566 2.765244 2.819688 3.493738 0.000000 5.782195 5.478756 4.159056 3.481156 4.549233 6.665930 3.933607 4.642813 7.629807 8.166245 8.356559 6.228240 8.442521 7.851521 8.214255 7.658707 8.213844 9.269538 6.446732 5.691833 6.421748 6.417337 8.944245 8.959638 9.932138 8.957352 6.201135 2.182123 2.478717 2.775524 2.552938 3.170325 3.776803 1.101039 0.000000 4.696821 4.492695 3.378751 2.768152 3.644153 5.544444 3.417709 3.871197 6.434767 6.989811 7.123643 5.103676 8.025606 7.631672 7.753394 7.002886 7.858443 8.734376 6.418373 5.465890 6.609056 6.523765 8.923806 9.094247 9.803901 9.034606 5.245708 2.186372 2.498246 3.494965 3.778986 3.829754 4.345438 1.099978 1.783401 0.000000 5.122729 4.174870 2.900905 2.833961 4.154060 6.139734 2.397653 4.658051 6.511075 6.848763 7.406622 5.184210 7.287895 7.124439 7.584367 6.965593 7.818396 8.570189 5.839114 4.978305 5.749918 6.112696 8.320325 8.290248 9.237717 8.547346 4.708887 2.188710 3.074083 2.806410 3.126665 2.646477 3.827706 1.101785 1.775267 1.778571 0.000000 C12H22BIN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.8505699999999 AuxInfo=1/0/N:30,34,3,5,2,1,28,4,9,12;15,19,23,14,13/E:(1,2)(3,4)(5,6);(1,2,3)/CRV:3.3,4.3,5.3,6.3,8.3;/rA:37nC3C3C3C3C3HHHBHHNICCHHHCHHHCHHHHCHCHHHCHHH/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;;s13;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;s4;s28;s28;s30;s30;s30;s28;s34;s34;s34;/rC:1.613,-1.5937,1.556;1.2896,-1.6401,-.8016;2.2513,-.6868,-.9615;2.9477,-.1298,.1442;2.5789,-.6354,1.4108;1.3234,-1.9952,2.5264;2.4649,-.3507,-1.9786;3.0677,-.2601,2.3133;-.0981,-3.1111,.6132;-.6268,-3.5512,-.375;-.3786,-3.4675,1.7309;.9266,-2.1339,.4591;-2.4219,-.1501,-.803;-1.733,1.1345,.8695;-1.6337,.2534,2.1087;-.9087,-.5597,1.9687;-1.29,.8735,2.9546;-2.6054,-.1842,2.3782;-.3735,1.7015,.4809;.3692,.9095,.3182;-.4319,2.3177,-.4278;-.0115,2.3413,1.3048;-2.7686,2.2379,1.0512;-2.865,2.8591,.1495;-3.7585,1.8315,1.3032;-2.4456,2.8895,1.8815;.7367,-2.0646,-1.6383;3.9783,.9631,-.0226;4.4173,1.1447,.9733;3.3297,2.2747,-.4867;4.0782,3.0785,-.5678;2.8594,2.1534,-1.476;2.5487,2.6015,.2156;5.118,.5464,-.9595;5.8867,1.3328,-1.0141;5.5981,-.381,-.6139;4.7507,.3731,-1.9837; 0.6099970 0.2160423 0.1974891 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 347 347 347 347 347 MxSgAt= 37 MxSgA2= 37. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 347 347 347 347 347 MxSgAt= 37 MxSgA2= 37. 1 0.7926 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 C C C C C H H H B H H N I C C H H H C H H H C H H H H C H C H H H C H H H 13 13 13 13 13 1 1 1 11 1 1 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 13 1 13 1 1 1 13 1 1 1 0.06119 0.06464 -0.05486 0.09321 -0.05219 -0.00524 0.00216 0.00203 0.03114 -0.00338 -0.00337 -0.02429 0.00000 -0.00014 0.00070 0.00003 0.00002 0.00005 -0.00002 0.00003 -0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00548 -0.01983 0.00073 0.01878 0.00053 -0.00024 -0.00011 0.03096 0.00118 -0.00006 -0.00031 68.79416 72.66702 -61.67827 104.78377 -58.66931 -23.44248 9.64564 9.05299 44.65964 -15.09824 -15.07131 -7.84948 0.00311 -0.15621 0.78177 0.12582 0.10120 0.20247 -0.02150 0.12117 -0.06771 0.10887 0.03288 0.04463 0.00230 0.02183 -24.51662 -22.29678 3.26122 21.11202 2.35362 -1.05121 -0.47599 34.80140 5.26230 -0.27864 -1.39841 24.54747 25.92940 -22.00834 37.38945 -20.93467 -8.36486 3.44180 3.23033 15.93567 -5.38743 -5.37782 -2.80089 0.00111 -0.05574 0.27896 0.04490 0.03611 0.07225 -0.00767 0.04324 -0.02416 0.03885 0.01173 0.01593 0.00082 0.00779 -8.74814 -7.95604 1.16368 7.53329 0.83983 -0.37510 -0.16985 12.41801 1.87772 -0.09943 -0.49899 22.94726 24.23911 -20.57366 34.95210 -19.56997 -7.81957 3.21744 3.01975 14.89685 -5.03623 -5.02725 -2.61830 0.00104 -0.05210 0.26077 0.04197 0.03376 0.06754 -0.00717 0.04042 -0.02259 0.03631 0.01097 0.01489 0.00077 0.00728 -8.17786 -7.43740 1.08782 7.04221 0.78508 -0.35064 -0.15877 11.60850 1.75531 -0.09294 -0.46646 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 0.063440 0.068822 -0.025699 0.101154 -0.024238 -0.007768 0.001455 0.000866 0.021008 -0.000148 -0.002507 0.020237 0.001698 0.000877 0.001268 0.002983 -0.000044 0.000959 0.000170 0.000339 -0.000066 -0.000179 0.000325 0.000224 0.000410 0.000090 -0.008172 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NGot= 1572864000 LenX= 1572612872 LenY= 1572491327 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7915 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C H H H B H H N I C C H H H C H H H C H H H H C H C H H H C H H H 13 13 13 13 13 1 1 1 11 1 1 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 13 1 13 1 1 1 13 1 1 1 0.06476 0.05711 -0.05140 0.09377 -0.05489 -0.00550 0.00194 0.00214 0.03233 -0.00353 -0.00347 -0.02660 0.00000 -0.00001 0.00044 0.00004 0.00005 0.00006 -0.00051 0.00004 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00000 -0.00493 -0.02134 0.00047 0.03275 0.00127 -0.00034 -0.00015 0.02465 0.00084 -0.00017 -0.00029 72.80679 64.20303 -57.78355 105.42080 -61.70459 -24.57300 8.67694 9.57178 46.37164 -15.77169 -15.49581 -8.59430 0.00144 -0.00597 0.49229 0.17712 0.23220 0.25955 -0.57120 0.18583 -0.02768 -0.04836 0.03137 0.02389 -0.00382 -0.01420 -22.03040 -23.98789 2.12082 36.82186 5.65853 -1.52154 -0.66780 27.70989 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3.20952 3.23485 3.44566 3.67596 18.89615 19.02023 19.27300 56.66950 2-A. 7.71594614e-01 9.25074976e-01 5.04270172e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9612 2.3513 1.2817 3.3193 -116.4937 -119.1776 -110.5090 -0.5625 -2.0995 2.9728 -1.1002 -3.7841 4.8844 -0.5625 -2.0995 2.9728 -106.7707 33.3960 -38.9939 -42.8628 19.7727 -4.8579 -36.6004 -0.7136 -17.3181 -6.3099 -4786.7554 -1792.9188 -888.4914 69.3011 95.0991 0.7636 37.3236 111.4131 23.9206 -1085.4117 -927.7154 -433.3629 16.3992 38.2015 4.6586 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -847.3517046 0.791542 0. 0.751135 6.67E-9 7.759E-6 -0.4747409,1.7052177,-1.2304769,-1.561904,-1.8482186,3.1942694 C01 [X(C12H22B1I1N1)] 0.4210871 1.1759813 -0.3810039 -0.000013118 -0.000001842 0.000008349 0.000004202 -0.000008048 -0.000015595 -0.000009885 -0.000028099 -0.000007403 -0.000006576 0.000029405 0.000032256 0.000015275 0.000000208 -0.000037682 0.000007832 -0.000006321 0.000002126 0.000003694 0.000003677 0.000002632 -0.000001592 0.000000143 0.000003526 0.000002087 -0.000007372 -0.000000825 -0.000004668 0.000001850 0.000000232 -0.000001247 0.000001168 -0.000000277 -0.000001091 0.000013904 0.000008821 0.000002295 0.000001887 0.000001294 0.000008930 0.000003131 0.000001987 -0.000003862 -0.000004004 0.000001116 -0.000006418 -0.000001099 -0.000004097 -0.000003517 0.000001115 -0.000000205 0.000003308 0.000001132 0.000001771 -0.000001699 -0.000002419 0.000001540 0.000001036 -0.000001024 -0.000000529 0.000001469 0.000000581 -0.000001015 -0.000000069 -0.000000448 0.000000823 -0.000001501 0.000000727 -0.000004161 -0.000000603 -0.000000380 -0.000000617 0.000000233 -0.000000136 -0.000000029 0.000000196 -0.000000838 -0.000000857 0.000001201 0.000005531 0.000000251 0.000007568 -0.000006886 0.000011840 0.000001745 -0.000000873 -0.000005400 -0.000008206 0.000002415 -0.000006626 -0.000002205 -0.000005937 0.000005344 0.000004966 0.000003986 0.000002394 0.000006980 -0.000001463 -0.000001840 0.000001152 -0.000000244 -0.000000786 -0.000006049 -0.000003893 0.000004471 -0.000004246 0.000004157 -0.000005484 0.000002383 0.000006309 0.000002653 295.8505699999999 AuxInfo=1/0/N:30,34,3,5,2,1,28,4,9,12;15,19,23,14,13/E:(1,2)(3,4)(5,6);(1,2,3)/CRV:3.3,4.3,5.3,6.3,8.3;/rA:37nC3C3C3C3C3HHHBHHNICCHHHCHHHCHHHHCHCHHHCHHH/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;;s13;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;s4;s28;s28;s30;s30;s30;s28;s34;s34;s34;/rC:2.6329,.8274,1.4431;2.4864,-.9061,-.1812;3.121,-.1168,-1.0942;3.5449,1.2022,-.7807;3.2691,1.6313,.5368;2.419,1.1447,2.4631;3.2853,-.5304,-2.0917;3.5635,2.6332,.859;1.5259,-1.2976,2.0583;1.2185,-2.4126,1.7239;1.2978,-.8463,3.1533;2.2127,-.4715,1.1231;-1.4947,-.8676,-.5618;-1.3342,1.3322,-.3225;-1.0494,1.6102,1.1484;-.1043,1.152,1.47;-.9637,2.7014,1.29;-1.857,1.2435,1.7977;-.1898,1.8066,-1.2091;.767,1.3518,-.9209;-.376,1.5863,-2.27;-.0913,2.9009,-1.0996;-2.6654,1.9347,-.7563;-2.8895,1.7126,-1.8093;-3.4986,1.5724,-.1376;-2.6079,3.0312,-.6436;2.1418,-1.913,-.4122;4.2031,2.0996,-1.8034;4.5032,3.021,-1.2758;3.2169,2.5017,-2.9089;3.6893,3.1878,-3.6293;2.8683,1.6176,-3.4668;2.3313,3.0009,-2.4884;5.4716,1.4725,-2.3933;5.9668,2.1702,-3.0863;6.1883,1.2058,-1.6026;5.2388,.5561,-2.9589; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 105 C1[X(C12H22BIN)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.8505699999999 AuxInfo=1/0/N:30,34,3,5,2,1,28,4,9,12;15,19,23,14,13/E:(1,2)(3,4)(5,6);(1,2,3)/CRV:3.3,4.3,5.3,6.3,8.3;/rA:37nC3C3C3C3C3HHHBHHNICCHHHCHHHCHHHHCHCHHHCHHH/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;;s13;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;s4;s28;s28;s30;s30;s30;s28;s34;s34;s34;/rC:2.6329,.8274,1.4431;2.4864,-.9061,-.1812;3.121,-.1168,-1.0942;3.5449,1.2022,-.7807;3.2691,1.6313,.5368;2.419,1.1447,2.4631;3.2853,-.5304,-2.0917;3.5635,2.6332,.859;1.5259,-1.2976,2.0583;1.2185,-2.4126,1.7239;1.2978,-.8463,3.1533;2.2127,-.4715,1.1231;-1.4947,-.8676,-.5618;-1.3342,1.3322,-.3225;-1.0494,1.6102,1.1484;-.1043,1.152,1.47;-.9637,2.7014,1.29;-1.857,1.2435,1.7977;-.1898,1.8066,-1.2091;.767,1.3518,-.9209;-.376,1.5863,-2.27;-.0913,2.9009,-1.0996;-2.6654,1.9347,-.7563;-2.8895,1.7126,-1.8093;-3.4986,1.5724,-.1376;-2.6079,3.0312,-.6436;2.1418,-1.913,-.4122;4.2031,2.0996,-1.8034;4.5032,3.021,-1.2758;3.2169,2.5017,-2.9089;3.6893,3.1878,-3.6293;2.8683,1.6176,-3.4668;2.3313,3.0009,-2.4884;5.4716,1.4725,-2.3933;5.9668,2.1702,-3.0863;6.1883,1.2058,-1.6026;5.2388,.5561,-2.9589; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 12 12 12 12 1 1 1 11 1 1 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 3 1 1 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "42_tBuI_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 4 4 5 6 9 9 9 13 14 14 14 15 15 15 19 19 19 23 23 23 28 28 28 30 30 30 34 34 34 5 6 12 3 12 27 4 7 5 28 8 16 10 11 12 14 15 19 23 16 17 18 20 21 22 24 25 26 29 30 34 31 32 33 35 36 37 1.3683 1.0894 1.4022 1.3636 1.4018 1.089 1.4205 1.0923 1.4128 1.5114 1.0928 2.7118 1.204 1.2062 1.4243 2.2186 1.5238 1.5234 1.5242 1.0984 1.1037 1.0992 1.0979 1.0994 1.1041 1.0992 1.0992 1.1038 1.1034 1.535 1.5331 1.1013 1.102 1.1 1.101 1.1 1.1018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 5 6 3 3 12 2 2 4 3 3 5 1 1 4 1 10 10 11 1 1 2 13 13 13 15 15 19 14 14 14 16 16 17 6 14 14 14 20 20 21 14 14 14 24 24 25 4 4 4 29 29 30 28 28 28 31 31 32 28 28 28 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 9 9 9 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 19 19 19 19 19 19 23 23 23 23 23 23 28 28 28 28 28 28 30 30 30 30 30 30 34 34 34 34 34 34 6 12 12 12 27 27 4 7 7 5 28 28 4 8 8 16 11 12 12 2 9 9 15 19 23 19 23 23 16 17 18 17 18 18 15 20 21 22 21 22 22 24 25 26 25 26 26 29 30 34 30 34 34 31 32 33 32 33 33 35 36 37 36 37 37 122.7037 122.1661 115.1297 122.301 122.7182 114.9752 121.9156 117.5305 120.55 115.4375 122.1385 122.3916 122.0077 117.9444 120.0477 80.8242 123.3911 118.5484 118.0533 116.1712 122.1338 121.686 107.3669 107.4783 107.3405 111.3801 111.4618 111.5531 111.5516 108.5831 111.8392 107.9455 108.6689 108.1201 155.3596 111.8955 111.8364 108.5367 108.5345 107.8659 108.0234 111.767 111.8133 108.5508 108.5437 108.0067 108.021 106.9017 111.2894 112.1948 107.4813 107.4875 111.2002 111.0211 110.9584 111.1504 107.7117 108.2204 107.6298 110.801 111.2023 111.2795 108.2431 107.3955 107.7618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 12 12 5 12 5 5 6 6 12 12 27 27 3 3 27 27 2 2 7 7 3 3 28 28 3 3 3 5 5 5 1 10 10 11 11 13 13 13 19 19 19 23 23 23 13 13 13 15 15 15 23 23 23 13 13 13 15 15 15 19 19 19 14 17 18 4 4 4 29 29 29 34 34 34 4 4 4 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 5 5 5 6 6 12 12 12 12 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 28 28 28 28 28 28 16 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 16 16 16 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 4 8 4 8 16 16 2 9 2 9 4 7 4 7 1 9 1 9 5 28 5 28 1 8 1 8 29 30 34 29 30 34 15 1 2 1 2 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 6 6 6 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 179.6809 -0.4496 -0.0766 179.7929 109.3089 -70.9178 0.2551 -178.6694 -179.5195 1.556 -0.0954 -179.375 179.0059 -0.2737 -0.1699 178.7598 -179.3358 -0.406 0.2702 -177.7052 179.5283 1.5529 -0.1856 179.9476 177.7841 -2.0827 -175.3092 67.6032 -57.7176 6.8561 -110.2315 124.4477 -113.0612 -178.5214 2.6129 0.5401 -178.3255 61.0674 179.9018 -60.8741 -56.3446 62.4898 -178.2861 178.3581 -62.8074 56.4167 -60.829 61.1843 -179.7428 56.5156 178.5288 -62.3983 -178.2381 -56.2248 62.848 -61.0619 60.8539 179.9189 -178.3686 -56.4529 62.6121 56.4304 178.3462 -62.5888 119.8624 0.6487 -116.384 177.7201 -62.5308 57.2005 60.9857 -179.2652 -59.5338 -56.4063 63.3428 -176.9259 -176.388 -55.9533 64.1948 -59.1459 61.2888 -178.5631 58.2423 178.677 -61.1749 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00034 0.00104 0.00129 0.00276 0.00283 0.00341 0.00380 0.00427 0.00514 0.00935 0.01282 0.01499 0.01615 0.01633 0.01841 0.02211 0.02233 0.02468 0.02772 0.03306 0.03598 0.04140 0.04295 0.04356 0.04388 0.04409 0.04475 0.04503 0.04524 0.04551 0.04587 0.04625 0.04744 0.04825 0.05110 0.06241 0.06420 0.08677 0.08705 0.09598 0.11363 0.11533 0.11741 0.11961 0.12106 0.12193 0.12323 0.12398 0.12473 0.12668 0.12720 0.12967 0.13068 0.13667 0.14158 0.14349 0.14411 0.14574 0.14946 0.15743 0.17193 0.17955 0.18464 0.18769 0.18865 0.19133 0.19198 0.19492 0.21280 0.24347 0.24601 0.29053 0.29274 0.29509 0.30088 0.30789 0.32421 0.33031 0.33393 0.33580 0.33591 0.33677 0.33870 0.34111 0.34211 0.34240 0.34384 0.34613 0.34700 0.34714 0.34820 0.34862 0.34883 0.35075 0.35276 0.36292 0.36592 0.37280 0.37539 0.38652 0.39363 0.44103 0.46720 0.53707 0.55580 Angle between quadratic step and forces= 82.23 degrees. 1 2 0.00066337 0.00000044 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.58568 2.05874 2.64979 2.57674 2.64899 2.05784 2.68429 2.06415 2.66985 2.85622 2.06518 5.12448 2.27529 2.27936 2.69156 4.19245 2.87961 2.87885 2.88025 2.07566 2.08576 2.07713 2.07475 2.07761 2.08647 2.07724 2.07727 2.08583 2.08511 2.90076 2.89718 2.08120 2.08255 2.07877 2.08066 2.07866 2.08207 2.14158 2.13220 2.00939 2.13456 2.14184 2.00670 2.12783 2.05129 2.10399 2.01476 2.13172 2.13614 2.12944 2.05852 2.09523 1.41065 2.15358 2.06906 2.06042 2.02757 2.13164 2.12382 1.87391 1.87585 1.87345 1.94395 1.94538 1.94697 1.94694 1.89513 1.95196 1.88401 1.89663 1.88705 2.71154 1.95294 1.95191 1.89432 1.89428 1.88261 1.88536 1.95070 1.95151 1.89457 1.89444 1.88507 1.88532 1.86579 1.94237 1.95817 1.87590 1.87601 1.94081 1.93768 1.93659 1.93994 1.87992 1.88880 1.87849 1.93384 1.94085 1.94219 1.88920 1.87440 1.88080 3.13602 -0.00785 -0.00134 3.13798 1.90780 -1.23775 0.00445 -3.11837 -3.13321 0.02716 -0.00167 -3.13068 3.12424 -0.00478 -0.00296 3.11995 -3.13000 -0.00709 0.00472 -3.10154 3.13336 0.02710 -0.00324 3.14068 3.10292 -0.03635 -3.05972 1.17990 -1.00736 0.11966 -1.92390 2.17202 -1.97329 -3.11579 0.04560 0.00943 -3.11237 1.06583 3.13988 -1.06245 -0.98340 1.09065 -3.11168 3.11294 -1.09620 0.98466 -1.06167 1.06787 -3.13710 0.98638 3.11592 -1.08906 -3.11084 -0.98131 1.09691 -1.06573 1.06210 3.14018 -3.11312 -0.98529 1.09279 0.98490 3.11273 -1.09238 2.09199 0.01132 -2.03128 3.10180 -1.09137 0.99834 1.06440 -3.12877 -1.03906 -0.98448 1.10554 -3.08794 -3.07855 -0.97657 1.12041 -1.03229 1.06969 -3.11651 1.01652 3.11850 -1.06770 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00001 -0.00004 0.00004 -0.00002 0.00009 -0.00001 -0.00011 -0.00002 0.00000 0.00268 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00006 -0.00004 0.00003 -0.00008 0.00005 -0.00001 -0.00004 0.00004 -0.00011 -0.00001 0.00004 -0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00004 0.00000 0.00004 0.00004 -0.00002 -0.00002 0.00005 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 0.00005 -0.00001 -0.00002 -0.00005 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00023 -0.00023 -0.00004 -0.00003 0.00059 0.00040 0.00022 0.00019 0.00040 0.00037 -0.00000 -0.00002 -0.00005 -0.00006 -0.00020 -0.00017 -0.00016 -0.00013 0.00018 0.00012 0.00020 0.00013 -0.00016 -0.00017 -0.00010 -0.00011 -0.00032 -0.00032 -0.00027 -0.00038 -0.00039 -0.00034 0.00150 -0.00012 -0.00015 -0.00000 -0.00003 0.00015 0.00018 0.00018 0.00016 0.00018 0.00018 0.00014 0.00016 0.00017 0.00015 0.00014 0.00015 0.00013 0.00012 0.00013 0.00016 0.00015 0.00017 0.00011 0.00011 0.00011 0.00013 0.00013 0.00013 0.00010 0.00010 0.00010 -0.00206 -0.00206 -0.00205 0.00002 -0.00002 0.00002 -0.00003 -0.00007 -0.00003 0.00003 -0.00002 0.00003 -0.00029 -0.00030 -0.00026 -0.00020 -0.00021 -0.00017 -0.00025 -0.00027 -0.00022 0.00006 -0.00001 -0.00001 -0.00004 0.00004 -0.00002 0.00009 -0.00001 -0.00011 -0.00002 0.00000 0.00268 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00006 -0.00004 0.00003 -0.00008 0.00005 -0.00001 -0.00004 0.00004 -0.00011 -0.00001 0.00004 -0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00004 0.00000 0.00004 0.00004 -0.00002 -0.00002 0.00005 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 0.00005 -0.00001 -0.00002 -0.00005 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00023 -0.00023 -0.00004 -0.00003 0.00059 0.00040 0.00022 0.00019 0.00040 0.00037 -0.00000 -0.00002 -0.00005 -0.00006 -0.00020 -0.00017 -0.00016 -0.00013 0.00018 0.00012 0.00020 0.00013 -0.00016 -0.00017 -0.00010 -0.00011 -0.00032 -0.00032 -0.00027 -0.00038 -0.00039 -0.00034 0.00150 -0.00012 -0.00015 -0.00000 -0.00003 0.00015 0.00018 0.00018 0.00016 0.00018 0.00018 0.00014 0.00016 0.00017 0.00015 0.00014 0.00015 0.00013 0.00012 0.00013 0.00016 0.00015 0.00017 0.00011 0.00011 0.00011 0.00013 0.00013 0.00013 0.00010 0.00010 0.00010 -0.00206 -0.00206 -0.00205 0.00002 -0.00002 0.00002 -0.00003 -0.00007 -0.00003 0.00003 -0.00002 0.00003 -0.00029 -0.00030 -0.00026 -0.00020 -0.00021 -0.00017 -0.00025 -0.00027 -0.00022 2.58574 2.05873 2.64978 2.57670 2.64904 2.05782 2.68438 2.06414 2.66974 2.85620 2.06518 5.12717 2.27528 2.27937 2.69156 4.19245 2.87960 2.87883 2.88026 2.07566 2.08576 2.07712 2.07474 2.07761 2.08647 2.07724 2.07727 2.08583 2.08510 2.90078 2.89716 2.08118 2.08253 2.07875 2.08064 2.07863 2.08205 2.14161 2.13219 2.00938 2.13454 2.14185 2.00669 2.12781 2.05135 2.10396 2.01480 2.13164 2.13619 2.12943 2.05848 2.09527 1.41054 2.15357 2.06910 2.06039 2.02759 2.13165 2.12379 1.87389 1.87585 1.87343 1.94396 1.94539 1.94697 1.94690 1.89513 1.95201 1.88404 1.89661 1.88703 2.71158 1.95295 1.95192 1.89432 1.89427 1.88261 1.88537 1.95071 1.95150 1.89457 1.89445 1.88507 1.88532 1.86585 1.94234 1.95822 1.87589 1.87599 1.94076 1.93766 1.93658 1.93995 1.87990 1.88881 1.87853 1.93380 1.94086 1.94221 1.88920 1.87439 1.88082 3.13579 -0.00808 -0.00138 3.13794 1.90839 -1.23734 0.00467 -3.11818 -3.13281 0.02753 -0.00167 -3.13070 3.12420 -0.00484 -0.00316 3.11978 -3.13016 -0.00721 0.00490 -3.10142 3.13356 0.02724 -0.00340 3.14051 3.10282 -0.03646 -3.06004 1.17957 -1.00764 0.11928 -1.92430 2.17168 -1.97179 -3.11591 0.04545 0.00943 -3.11240 1.06598 3.14006 -1.06227 -0.98324 1.09083 -3.11149 3.11308 -1.09603 0.98482 -1.06152 1.06800 -3.13696 0.98652 3.11604 -1.08892 -3.11068 -0.98116 1.09707 -1.06562 1.06221 3.14029 -3.11299 -0.98516 1.09291 0.98500 3.11283 -1.09228 2.08993 0.00926 -2.03333 3.10182 -1.09139 0.99836 1.06437 -3.12884 -1.03909 -0.98445 1.10552 -3.08791 -3.07884 -0.97687 1.12015 -1.03249 1.06948 -3.11668 1.01627 3.11824 -1.06792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.002743 0.000664 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.312314e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 348 A 332 A 332 571 348 66 65 1209.7453224211 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0326138674 0.000000 2.380142 0.000000 2.750917 1.363550 0.000000 2.432598 2.434117 1.420465 0.000000 1.368285 2.750734 2.395369 1.412823 0.000000 1.089436 3.347109 3.839084 3.434136 2.160987 0.000000 3.842411 2.104582 1.092303 2.188184 3.403281 4.929797 0.000000 2.113758 3.843032 3.401908 2.176374 1.092845 2.469515 4.335015 0.000000 2.473752 2.468021 3.725123 4.287784 3.732490 2.631811 4.572327 4.587032 0.000000 3.546467 2.739843 4.102704 4.975193 4.686923 3.826575 4.730038 5.630942 1.204031 0.000000 2.740186 3.540578 4.679491 4.972170 4.107330 2.386970 5.617853 4.743832 1.206188 2.122054 0.000000 1.402211 1.401788 2.422203 2.863653 2.425130 2.109628 3.389494 3.396099 1.424310 2.262183 2.258199 0.000000 4.891776 3.999448 4.706562 5.452528 5.490421 5.340101 5.030228 6.313428 4.021679 3.869497 4.647682 4.091562 0.000000 4.371492 4.430259 4.748026 4.902359 4.692351 4.677783 5.285809 5.203478 4.556789 4.972713 4.873912 4.233689 2.218551 0.000000 3.776037 4.538873 5.040181 4.999577 4.361592 3.738291 5.819816 4.733819 3.989354 4.653728 3.945014 3.869815 3.043387 1.523823 0.000000 2.756503 3.697853 4.311296 4.287812 3.532752 2.711760 5.196716 4.002541 3.000676 3.810595 2.965244 2.850415 3.184296 2.181324 1.098393 0.000000 4.058423 5.204066 5.505580 5.183017 4.430474 3.904153 6.319447 4.548219 4.772900 5.577079 4.601385 4.492816 4.055698 2.147613 1.103736 1.780947 0.000000 4.523014 5.234702 5.915523 5.985866 5.293059 4.328597 6.687128 5.673968 4.239014 4.778230 4.019695 4.467569 3.186701 2.185491 1.099168 1.785374 1.783545 0.000000 3.995039 3.946824 3.830631 3.807513 3.878499 4.552929 4.279873 4.364345 4.822385 5.328011 5.318058 4.049833 3.045156 1.523420 2.517024 2.759239 2.765007 3.483867 0.000000 3.056924 2.932849 2.779895 2.785484 2.909176 3.771407 3.354926 3.553906 4.058402 4.622745 4.659695 3.097176 3.189042 2.184872 2.765528 2.552554 3.115300 3.779921 1.097908 0.000000 4.839017 4.332229 4.063439 4.211801 4.600732 5.514472 4.232913 5.138697 5.537853 5.872375 6.175082 4.738044 3.192309 2.185293 3.484206 3.774915 3.776607 4.342457 1.099422 1.783682 0.000000 4.264471 4.688409 4.407370 4.026118 3.947414 4.698817 4.915268 4.155192 5.496786 6.158006 5.835963 4.649957 4.057055 2.146939 2.763600 3.108329 2.551714 3.776060 1.104113 1.779960 1.782963 0.000000 5.842479 5.911130 6.148516 6.253407 6.081260 6.069560 6.578066 6.472703 5.994676 6.335189 6.223008 5.754803 3.043144 1.524165 2.518864 3.482511 2.769631 2.766580 2.519897 3.485412 2.766582 2.770751 0.000000 6.469754 6.197433 6.323246 6.536090 6.590799 6.837830 6.575668 7.043317 6.596564 6.809978 6.979163 6.277074 3.187253 2.184941 3.484881 4.338766 3.780466 3.781020 2.767202 3.780137 2.558511 3.121759 1.099227 0.000000 6.375633 6.478087 6.898370 7.082550 6.801460 6.478037 7.366327 7.210540 6.189088 6.449565 6.299702 6.195700 3.185777 2.185528 2.766584 3.779189 3.120617 2.558981 3.485872 4.342574 3.781309 3.781513 1.099241 1.784710 0.000000 6.056111 6.455070 6.552285 6.420390 6.155640 6.203253 7.036491 6.364152 6.567101 7.062671 6.686273 6.215198 4.055361 2.147522 2.767617 3.777122 2.559490 3.117613 2.768851 3.779843 3.116776 2.560866 1.103774 1.782343 1.782516 0.000000 3.345599 1.088960 2.156444 3.436413 3.838361 4.206405 2.457590 4.929975 2.619395 2.380147 3.816180 2.107105 3.786805 4.756297 5.003195 4.240494 5.816771 5.553178 4.461727 3.578801 4.694227 5.350955 6.167022 6.356948 6.636149 6.859908 0.000000 3.824103 3.822706 2.566402 1.511447 2.562894 4.722060 2.800485 2.789631 5.798346 6.458361 6.456645 4.374550 6.543003 5.783060 6.044938 5.492451 6.052055 7.101068 4.442578 3.625554 4.631327 4.424844 6.949771 7.103142 7.897418 6.971537 4.720746 0.000000 3.962638 4.548453 3.433594 2.114629 2.596197 4.673741 3.842149 2.364487 6.215377 7.022307 6.696869 4.816539 7.183779 6.151177 6.220858 5.680011 6.047590 7.284111 4.848094 4.107522 5.182086 4.599524 7.269054 7.526583 8.211204 7.139196 5.537761 1.103391 0.000000 4.699348 4.425737 3.187286 2.515056 3.554325 5.597875 3.141112 3.786044 6.478171 7.043248 7.186268 5.109331 6.249832 5.363754 5.954642 5.659232 5.928596 7.034137 3.870152 3.358025 3.762332 3.791715 6.289383 6.254613 7.324070 6.272161 5.184498 1.535017 2.142737 0.000000 5.693571 5.486037 4.203580 3.475361 4.467237 6.550230 4.043874 4.524197 7.559609 8.131853 8.246066 6.177082 7.261546 6.293985 6.911666 6.673786 6.788767 7.999629 4.776270 4.387062 4.575959 4.557963 7.085670 6.983543 8.152804 6.970931 6.225979 2.186788 2.495884 1.101326 0.000000 4.978671 4.160575 2.949808 2.801025 4.023690 5.965717 2.584406 4.497485 6.389625 6.775603 7.236303 5.085442 5.801006 5.256395 6.053852 5.781504 6.203783 7.084046 3.805944 3.311792 3.458174 4.001241 6.170036 5.992424 7.184989 6.321208 4.724825 2.186535 3.072992 1.102038 1.779295 0.000000 4.502412 4.540024 3.505287 2.761237 3.450714 5.288751 3.679349 3.585915 6.308566 6.948982 6.906410 5.011459 5.771957 4.572978 5.156576 5.002024 5.022357 6.245102 3.069066 2.761112 3.062424 2.794319 5.394841 5.420172 6.446359 5.272615 5.337858 2.187441 2.487599 1.100039 1.783427 1.777327 0.000000 4.815857 4.411652 3.120739 2.526980 3.669073 5.745480 2.980367 3.945311 6.561889 7.080603 7.318645 5.173443 7.573652 7.115288 7.422008 6.791095 7.516036 8.445424 5.793581 4.931105 5.850009 5.887288 8.312877 8.384926 9.250052 8.412454 5.145272 1.533120 2.141167 2.531566 2.765244 2.819688 3.493738 0.000000 5.782195 5.478756 4.159056 3.481156 4.549233 6.665930 3.933607 4.642813 7.629807 8.166245 8.356559 6.228240 8.442521 7.851521 8.214255 7.658707 8.213844 9.269538 6.446732 5.691833 6.421748 6.417337 8.944245 8.959638 9.932138 8.957352 6.201135 2.182123 2.478717 2.775524 2.552938 3.170325 3.776803 1.101039 0.000000 4.696821 4.492695 3.378751 2.768152 3.644153 5.544444 3.417709 3.871197 6.434767 6.989811 7.123643 5.103676 8.025606 7.631672 7.753394 7.002886 7.858443 8.734376 6.418373 5.465890 6.609056 6.523765 8.923806 9.094247 9.803901 9.034606 5.245708 2.186372 2.498246 3.494965 3.778986 3.829754 4.345438 1.099978 1.783401 0.000000 5.122729 4.174870 2.900905 2.833961 4.154060 6.139734 2.397653 4.658051 6.511075 6.848763 7.406622 5.184210 7.287895 7.124439 7.584367 6.965593 7.818396 8.570189 5.839114 4.978305 5.749918 6.112696 8.320325 8.290248 9.237717 8.547346 4.708887 2.188710 3.074083 2.806410 3.126665 2.646477 3.827706 1.101785 1.775267 1.778571 0.000000 C12H22BIN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.8505699999999 AuxInfo=1/0/N:30,34,3,5,2,1,28,4,9,12;15,19,23,14,13/E:(1,2)(3,4)(5,6);(1,2,3)/CRV:3.3,4.3,5.3,6.3,8.3;/rA:37nC3C3C3C3C3HHHBHHNICCHHHCHHHCHHHHCHCHHHCHHH/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;;s13;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;s4;s28;s28;s30;s30;s30;s28;s34;s34;s34;/rC:1.613,-1.5937,1.556;1.2896,-1.6401,-.8016;2.2513,-.6868,-.9615;2.9477,-.1298,.1442;2.5789,-.6354,1.4108;1.3234,-1.9952,2.5264;2.4649,-.3507,-1.9786;3.0677,-.2601,2.3133;-.0981,-3.1111,.6132;-.6268,-3.5512,-.375;-.3786,-3.4675,1.7309;.9266,-2.1339,.4591;-2.4219,-.1501,-.803;-1.733,1.1345,.8695;-1.6337,.2534,2.1087;-.9087,-.5597,1.9687;-1.29,.8735,2.9546;-2.6054,-.1842,2.3782;-.3735,1.7015,.4809;.3692,.9095,.3182;-.4319,2.3177,-.4278;-.0115,2.3413,1.3048;-2.7686,2.2379,1.0512;-2.865,2.8591,.1495;-3.7585,1.8315,1.3032;-2.4456,2.8895,1.8815;.7367,-2.0646,-1.6383;3.9783,.9631,-.0226;4.4173,1.1447,.9733;3.3297,2.2747,-.4867;4.0782,3.0785,-.5678;2.8594,2.1534,-1.476;2.5487,2.6015,.2156;5.118,.5464,-.9595;5.8867,1.3328,-1.0141;5.5981,-.381,-.6139;4.7507,.3731,-1.9837; 0.6099970 0.2160423 0.1974891 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 347 347 347 347 347 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -847.351704625316 -847.351704625 1 0.7915 6.562976758103e+02 -4.319331286245e+03 1.605969197255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572612872 LenY= 1572491327 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7915 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 11153 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.49D-14 1.00D-09 XBig12= 1.69D+02 5.33D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.49D-14 1.00D-09 XBig12= 1.35D+01 5.95D-01. 111 vectors produced by pass 2 Test12= 3.49D-14 1.00D-09 XBig12= 5.58D-01 1.37D-01. 111 vectors produced by pass 3 Test12= 3.49D-14 1.00D-09 XBig12= 1.01D-02 1.83D-02. 111 vectors produced by pass 4 Test12= 3.49D-14 1.00D-09 XBig12= 1.11D-04 1.49D-03. 111 vectors produced by pass 5 Test12= 3.49D-14 1.00D-09 XBig12= 9.61D-07 1.59D-04. 109 vectors produced by pass 6 Test12= 3.49D-14 1.00D-09 XBig12= 8.78D-09 1.03D-05. 48 vectors produced by pass 7 Test12= 3.49D-14 1.00D-09 XBig12= 7.59D-11 7.59D-07. 6 vectors produced by pass 8 Test12= 3.49D-14 1.00D-09 XBig12= 6.19D-13 4.44D-08. 3 vectors produced by pass 9 Test12= 3.49D-14 1.00D-09 XBig12= 5.40D-15 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.41D-15 Solved reduced A of dimension 832 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.80 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -847.3517046 0.791542 0. 0.751135 3.177E-9 7.777E-6 0.3190972 0.3381176 -847.0135871 -847.0126429 -847.0840585 -0.4747308,1.7052175,-1.2304867,-1.5618992,-1.8482229,3.1942738 C01 [X(C12H22B1I1N1)] 0.4210879 1.1759817 -0.3810057 -0.1356573 -0.0071266 0.0873025 -0.0443571 -0.0493307 0.2764326 0.0169216 0.0131965 -0.0024432 -0.1008856 -0.0160606 0.0263466 0.0099865 0.0109802 0.0429175 0.0595322 0.2141786 -0.0330719 -0.0141656 0.1508056 -0.0860952 0.1911764 0.2678837 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AuxInfo=1/0/N:30,34,3,5,2,1,28,4,9,12;15,19,23,14,13/E:(1,2)(3,4)(5,6);(1,2,3)/CRV:3.3,4.3,5.3,6.3,8.3;/rA:37nC3C3C3C3C3HHHBHHNICCHHHCHHHCHHHHCHCHHHCHHH/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;;s13;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;s4;s28;s28;s30;s30;s30;s28;s34;s34;s34;/rC:2.6329,.8274,1.4431;2.4864,-.9061,-.1812;3.121,-.1168,-1.0942;3.5449,1.2022,-.7807;3.2691,1.6313,.5368;2.419,1.1447,2.4631;3.2853,-.5304,-2.0917;3.5635,2.6332,.859;1.5259,-1.2976,2.0583;1.2185,-2.4126,1.7239;1.2978,-.8463,3.1533;2.2127,-.4715,1.1231;-1.4947,-.8676,-.5618;-1.3342,1.3322,-.3225;-1.0494,1.6102,1.1484;-.1043,1.152,1.47;-.9637,2.7014,1.29;-1.857,1.2435,1.7977;-.1898,1.8066,-1.2091;.767,1.3518,-.9209;-.376,1.5863,-2.27;-.0913,2.9009,-1.0996;-2.6654,1.9347,-.7563;-2.8895,1.7126,-1.8093;-3.4986,1.5724,-.1376;-2.6079,3.0312,-.6436;2.1418,-1.913,-.4122;4.2031,2.0996,-1.8034;4.5032,3.021,-1.2758;3.2169,2.5017,-2.9089;3.6893,3.1878,-3.6293;2.8683,1.6176,-3.4668;2.3313,3.0009,-2.4884;5.4716,1.4725,-2.3933;5.9668,2.1702,-3.0863;6.1883,1.2058,-1.6026;5.2388,.5561,-2.9589; Gaussian 16 20-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 C1[X(C12H22BIN)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.8505699999999 AuxInfo=1/0/N:30,34,3,5,2,1,28,4,9,12;15,19,23,14,13/E:(1,2)(3,4)(5,6);(1,2,3)/CRV:3.3,4.3,5.3,6.3,8.3;/rA:37nC3C3C3C3C3HHHBHHNICCHHHCHHHCHHHHCHCHHHCHHH/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;;s13;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;s4;s28;s28;s30;s30;s30;s28;s34;s34;s34;/rC:2.6329,.8274,1.4431;2.4864,-.9061,-.1812;3.121,-.1168,-1.0942;3.5449,1.2022,-.7807;3.2691,1.6313,.5368;2.419,1.1447,2.4631;3.2853,-.5304,-2.0917;3.5635,2.6332,.859;1.5259,-1.2976,2.0583;1.2185,-2.4126,1.7239;1.2978,-.8463,3.1533;2.2127,-.4715,1.1231;-1.4947,-.8676,-.5618;-1.3342,1.3322,-.3225;-1.0494,1.6102,1.1484;-.1043,1.152,1.47;-.9637,2.7014,1.29;-1.857,1.2435,1.7977;-.1898,1.8066,-1.2091;.767,1.3518,-.9209;-.376,1.5863,-2.27;-.0913,2.9009,-1.0996;-2.6654,1.9347,-.7563;-2.8895,1.7126,-1.8093;-3.4986,1.5724,-.1376;-2.6079,3.0312,-.6436;2.1418,-1.913,-.4122;4.2031,2.0996,-1.8034;4.5032,3.021,-1.2758;3.2169,2.5017,-2.9089;3.6893,3.1878,-3.6293;2.8683,1.6176,-3.4668;2.3313,3.0009,-2.4884;5.4716,1.4725,-2.3933;5.9668,2.1702,-3.0863;6.1883,1.2058,-1.6026;5.2388,.5561,-2.9589; chk=42_tBuI_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 12 12 12 12 1 1 1 11 1 1 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 3 1 1 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "42_tBuI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 893 A 792 A 792 1197 893 66 65 1209.7453224211 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0326138674 0.000000 2.380142 0.000000 2.750917 1.363550 0.000000 2.432598 2.434117 1.420465 0.000000 1.368285 2.750734 2.395369 1.412823 0.000000 1.089436 3.347109 3.839084 3.434136 2.160987 0.000000 3.842411 2.104582 1.092303 2.188184 3.403281 4.929797 0.000000 2.113758 3.843032 3.401908 2.176374 1.092845 2.469515 4.335015 0.000000 2.473752 2.468021 3.725123 4.287784 3.732490 2.631811 4.572327 4.587032 0.000000 3.546467 2.739843 4.102704 4.975193 4.686923 3.826575 4.730038 5.630942 1.204031 0.000000 2.740186 3.540578 4.679491 4.972170 4.107330 2.386970 5.617853 4.743832 1.206188 2.122054 0.000000 1.402211 1.401788 2.422203 2.863653 2.425130 2.109628 3.389494 3.396099 1.424310 2.262183 2.258199 0.000000 4.891776 3.999448 4.706562 5.452528 5.490421 5.340101 5.030228 6.313428 4.021679 3.869497 4.647682 4.091562 0.000000 4.371492 4.430259 4.748026 4.902359 4.692351 4.677783 5.285809 5.203478 4.556789 4.972713 4.873912 4.233689 2.218551 0.000000 3.776037 4.538873 5.040181 4.999577 4.361592 3.738291 5.819816 4.733819 3.989354 4.653728 3.945014 3.869815 3.043387 1.523823 0.000000 2.756503 3.697853 4.311296 4.287812 3.532752 2.711760 5.196716 4.002541 3.000676 3.810595 2.965244 2.850415 3.184296 2.181324 1.098393 0.000000 4.058423 5.204066 5.505580 5.183017 4.430474 3.904153 6.319447 4.548219 4.772900 5.577079 4.601385 4.492816 4.055698 2.147613 1.103736 1.780947 0.000000 4.523014 5.234702 5.915523 5.985866 5.293059 4.328597 6.687128 5.673968 4.239014 4.778230 4.019695 4.467569 3.186701 2.185491 1.099168 1.785374 1.783545 0.000000 3.995039 3.946824 3.830631 3.807513 3.878499 4.552929 4.279873 4.364345 4.822385 5.328011 5.318058 4.049833 3.045156 1.523420 2.517024 2.759239 2.765007 3.483867 0.000000 3.056924 2.932849 2.779895 2.785484 2.909176 3.771407 3.354926 3.553906 4.058402 4.622745 4.659695 3.097176 3.189042 2.184872 2.765528 2.552554 3.115300 3.779921 1.097908 0.000000 4.839017 4.332229 4.063439 4.211801 4.600732 5.514472 4.232913 5.138697 5.537853 5.872375 6.175082 4.738044 3.192309 2.185293 3.484206 3.774915 3.776607 4.342457 1.099422 1.783682 0.000000 4.264471 4.688409 4.407370 4.026118 3.947414 4.698817 4.915268 4.155192 5.496786 6.158006 5.835963 4.649957 4.057055 2.146939 2.763600 3.108329 2.551714 3.776060 1.104113 1.779960 1.782963 0.000000 5.842479 5.911130 6.148516 6.253407 6.081260 6.069560 6.578066 6.472703 5.994676 6.335189 6.223008 5.754803 3.043144 1.524165 2.518864 3.482511 2.769631 2.766580 2.519897 3.485412 2.766582 2.770751 0.000000 6.469754 6.197433 6.323246 6.536090 6.590799 6.837830 6.575668 7.043317 6.596564 6.809978 6.979163 6.277074 3.187253 2.184941 3.484881 4.338766 3.780466 3.781020 2.767202 3.780137 2.558511 3.121759 1.099227 0.000000 6.375633 6.478087 6.898370 7.082550 6.801460 6.478037 7.366327 7.210540 6.189088 6.449565 6.299702 6.195700 3.185777 2.185528 2.766584 3.779189 3.120617 2.558981 3.485872 4.342574 3.781309 3.781513 1.099241 1.784710 0.000000 6.056111 6.455070 6.552285 6.420390 6.155640 6.203253 7.036491 6.364152 6.567101 7.062671 6.686273 6.215198 4.055361 2.147522 2.767617 3.777122 2.559490 3.117613 2.768851 3.779843 3.116776 2.560866 1.103774 1.782343 1.782516 0.000000 3.345599 1.088960 2.156444 3.436413 3.838361 4.206405 2.457590 4.929975 2.619395 2.380147 3.816180 2.107105 3.786805 4.756297 5.003195 4.240494 5.816771 5.553178 4.461727 3.578801 4.694227 5.350955 6.167022 6.356948 6.636149 6.859908 0.000000 3.824103 3.822706 2.566402 1.511447 2.562894 4.722060 2.800485 2.789631 5.798346 6.458361 6.456645 4.374550 6.543003 5.783060 6.044938 5.492451 6.052055 7.101068 4.442578 3.625554 4.631327 4.424844 6.949771 7.103142 7.897418 6.971537 4.720746 0.000000 3.962638 4.548453 3.433594 2.114629 2.596197 4.673741 3.842149 2.364487 6.215377 7.022307 6.696869 4.816539 7.183779 6.151177 6.220858 5.680011 6.047590 7.284111 4.848094 4.107522 5.182086 4.599524 7.269054 7.526583 8.211204 7.139196 5.537761 1.103391 0.000000 4.699348 4.425737 3.187286 2.515056 3.554325 5.597875 3.141112 3.786044 6.478171 7.043248 7.186268 5.109331 6.249832 5.363754 5.954642 5.659232 5.928596 7.034137 3.870152 3.358025 3.762332 3.791715 6.289383 6.254613 7.324070 6.272161 5.184498 1.535017 2.142737 0.000000 5.693571 5.486037 4.203580 3.475361 4.467237 6.550230 4.043874 4.524197 7.559609 8.131853 8.246066 6.177082 7.261546 6.293985 6.911666 6.673786 6.788767 7.999629 4.776270 4.387062 4.575959 4.557963 7.085670 6.983543 8.152804 6.970931 6.225979 2.186788 2.495884 1.101326 0.000000 4.978671 4.160575 2.949808 2.801025 4.023690 5.965717 2.584406 4.497485 6.389625 6.775603 7.236303 5.085442 5.801006 5.256395 6.053852 5.781504 6.203783 7.084046 3.805944 3.311792 3.458174 4.001241 6.170036 5.992424 7.184989 6.321208 4.724825 2.186535 3.072992 1.102038 1.779295 0.000000 4.502412 4.540024 3.505287 2.761237 3.450714 5.288751 3.679349 3.585915 6.308566 6.948982 6.906410 5.011459 5.771957 4.572978 5.156576 5.002024 5.022357 6.245102 3.069066 2.761112 3.062424 2.794319 5.394841 5.420172 6.446359 5.272615 5.337858 2.187441 2.487599 1.100039 1.783427 1.777327 0.000000 4.815857 4.411652 3.120739 2.526980 3.669073 5.745480 2.980367 3.945311 6.561889 7.080603 7.318645 5.173443 7.573652 7.115288 7.422008 6.791095 7.516036 8.445424 5.793581 4.931105 5.850009 5.887288 8.312877 8.384926 9.250052 8.412454 5.145272 1.533120 2.141167 2.531566 2.765244 2.819688 3.493738 0.000000 5.782195 5.478756 4.159056 3.481156 4.549233 6.665930 3.933607 4.642813 7.629807 8.166245 8.356559 6.228240 8.442521 7.851521 8.214255 7.658707 8.213844 9.269538 6.446732 5.691833 6.421748 6.417337 8.944245 8.959638 9.932138 8.957352 6.201135 2.182123 2.478717 2.775524 2.552938 3.170325 3.776803 1.101039 0.000000 4.696821 4.492695 3.378751 2.768152 3.644153 5.544444 3.417709 3.871197 6.434767 6.989811 7.123643 5.103676 8.025606 7.631672 7.753394 7.002886 7.858443 8.734376 6.418373 5.465890 6.609056 6.523765 8.923806 9.094247 9.803901 9.034606 5.245708 2.186372 2.498246 3.494965 3.778986 3.829754 4.345438 1.099978 1.783401 0.000000 5.122729 4.174870 2.900905 2.833961 4.154060 6.139734 2.397653 4.658051 6.511075 6.848763 7.406622 5.184210 7.287895 7.124439 7.584367 6.965593 7.818396 8.570189 5.839114 4.978305 5.749918 6.112696 8.320325 8.290248 9.237717 8.547346 4.708887 2.188710 3.074083 2.806410 3.126665 2.646477 3.827706 1.101785 1.775267 1.778571 0.000000 C12H22BIN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.8505699999999 AuxInfo=1/0/N:30,34,3,5,2,1,28,4,9,12;15,19,23,14,13/E:(1,2)(3,4)(5,6);(1,2,3)/CRV:3.3,4.3,5.3,6.3,8.3;/rA:37nC3C3C3C3C3HHHBHHNICCHHHCHHHCHHHHCHCHHHCHHH/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;;s13;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;s4;s28;s28;s30;s30;s30;s28;s34;s34;s34;/rC:1.613,-1.5937,1.556;1.2896,-1.6401,-.8016;2.2513,-.6868,-.9615;2.9477,-.1298,.1442;2.5789,-.6354,1.4108;1.3234,-1.9952,2.5264;2.4649,-.3507,-1.9786;3.0677,-.2601,2.3133;-.0981,-3.1111,.6132;-.6268,-3.5512,-.375;-.3786,-3.4675,1.7309;.9266,-2.1339,.4591;-2.4219,-.1501,-.803;-1.733,1.1345,.8695;-1.6337,.2534,2.1087;-.9087,-.5597,1.9687;-1.29,.8735,2.9546;-2.6054,-.1842,2.3782;-.3735,1.7015,.4809;.3692,.9095,.3182;-.4319,2.3177,-.4278;-.0115,2.3413,1.3048;-2.7686,2.2379,1.0512;-2.865,2.8591,.1495;-3.7585,1.8315,1.3032;-2.4456,2.8895,1.8815;.7367,-2.0646,-1.6383;3.9783,.9631,-.0226;4.4173,1.1447,.9733;3.3297,2.2747,-.4867;4.0782,3.0785,-.5678;2.8594,2.1534,-1.476;2.5487,2.6015,.2156;5.118,.5464,-.9595;5.8867,1.3328,-1.0141;5.5981,-.381,-.6139;4.7507,.3731,-1.9837; 0.6099970 0.2160423 0.1974891 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 890 890 890 890 890 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -847.667245274992 -847.805794305167 -0.138549030175 -847.949775183987 -0.143980878820 -847.950084429316 -0.000309245329 -847.950162466052 -0.000078036736 -847.950171006051 -0.000008539999 -847.950171440432 -0.000000434381 -847.950171538093 -0.000000097661 -847.950171567907 -0.000000029814 -847.950171586303 -0.000000018395 -847.950171595021 -0.000000008718 -847.950171597193 -0.000000002172 -847.950171597427 -0.000000000235 -847.950171597474 -0.000000000047 -847.950171597 14 0.7903 6.602537559284e+02 -4.324483056788e+03 1.606566420708e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571249770 LenY= 1570451428 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7903 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 C C C C C H H H B H H N I C C H H H C H H H C H H H H C H C H H H C H H H 13 13 13 13 13 1 1 1 11 1 1 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 13 1 13 1 1 1 13 1 1 1 0.02182 0.01910 -0.02818 0.03450 -0.02998 -0.00545 0.00189 0.00207 0.01118 -0.00379 -0.00374 -0.02198 0.00000 -0.00001 0.00031 0.00001 0.00004 0.00005 -0.00039 0.00003 -0.00000 -0.00001 0.00003 0.00001 -0.00000 -0.00000 -0.00485 -0.01520 0.00050 0.02652 0.00141 -0.00039 -0.00016 0.01970 0.00093 -0.00017 -0.00033 24.53060 21.47181 -31.68197 38.78406 -33.70645 -24.36194 8.46726 9.26025 16.03024 -16.94398 -16.70836 -7.10133 0.00125 -0.01117 0.34799 0.04037 0.19498 0.23687 -0.43384 0.11197 -0.00335 -0.03973 0.02894 0.02865 -0.00082 -0.01902 -21.65966 -17.08728 2.21936 29.81766 6.28823 -1.72988 -0.71721 22.14847 4.15302 -0.77476 -1.47410 8.75313 7.66167 -11.30491 13.83912 -12.02730 -8.69295 3.02133 3.30429 5.71999 -6.04603 -5.96196 -2.53393 0.00045 -0.00399 0.12417 0.01440 0.06957 0.08452 -0.15480 0.03995 -0.00119 -0.01418 0.01033 0.01022 -0.00029 -0.00679 -7.72870 -6.09717 0.79192 10.63968 2.24380 -0.61726 -0.25592 7.90313 1.48190 -0.27645 -0.52599 8.18253 7.16222 -10.56797 12.93697 -11.24326 -8.12627 2.82437 3.08889 5.34711 -5.65190 -5.57331 -2.36875 0.00042 -0.00373 0.11608 0.01346 0.06504 0.07901 -0.14471 0.03735 -0.00112 -0.01325 0.00965 0.00956 -0.00027 -0.00635 -7.22488 -5.69970 0.74030 9.94610 2.09753 -0.57702 -0.23924 7.38794 1.38530 -0.25843 -0.49171 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 0.086745 0.077228 -0.031570 0.148597 -0.036937 -0.010179 0.001365 -0.000499 0.030222 0.000307 -0.003403 0.026240 0.001479 0.000936 0.001395 0.003012 0.000155 0.001254 0.000267 0.001675 0.000053 -0.000257 0.000370 0.000230 0.000475 0.000135 -0.001639 0.001744 0.002498 -0.012934 -0.000098 -0.002748 -0.001701 0.008365 0.001722 0.005345 -0.000465 0.109890 0.096829 -0.037273 0.134887 -0.041055 -0.006958 0.000287 0.000026 0.042792 -0.000556 -0.001949 0.037507 -0.000018 0.000501 0.000309 -0.000688 0.000121 -0.000555 0.001785 0.002806 0.001318 0.001616 0.000267 0.000311 0.000020 0.000341 -0.005099 0.002836 0.001226 0.020960 0.002525 0.001298 0.005911 -0.010973 -0.000080 -0.001619 -0.002635 -0.196635 -0.174057 0.068843 -0.283484 0.077991 0.017137 -0.001652 0.000473 -0.073014 0.000248 0.005352 -0.063747 -0.001460 -0.001437 -0.001704 -0.002323 -0.000276 -0.000700 -0.002052 -0.004481 -0.001371 -0.001358 -0.000637 -0.000541 -0.000495 -0.000476 0.006738 -0.004580 -0.003724 -0.008026 -0.002427 0.001450 -0.004210 0.002608 -0.001641 -0.003726 0.003100 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 -0.306749 -0.268898 0.119407 -0.418241 0.127339 -0.006648 0.007151 0.006545 -0.097295 0.001965 -0.000590 -0.099238 -0.001626 -0.001850 -0.002606 -0.003257 -0.001336 -0.001101 -0.002011 -0.002856 -0.001478 -0.001493 -0.000894 -0.000740 -0.000696 -0.000721 -0.000977 -0.000468 0.005142 -0.004980 0.002452 0.000185 -0.001733 0.002177 0.002513 -0.001213 0.001156 -0.038171 -0.029223 0.018290 -0.050279 0.006594 -0.013192 0.002723 -0.003843 -0.007690 0.008836 -0.007985 -0.012511 0.000717 -0.000319 -0.001415 -0.002674 -0.001193 -0.001223 -0.000131 -0.000079 0.000393 -0.000660 -0.000162 0.000036 -0.000180 -0.000254 0.016122 -0.002091 0.003170 0.001624 -0.000162 0.001071 -0.001475 -0.017508 -0.001391 -0.002746 -0.003143 0.034592 0.036313 -0.008980 0.047990 -0.021663 -0.014617 0.002210 -0.004611 0.006502 0.008699 -0.008112 0.013448 -0.001239 0.000097 0.001332 0.002987 0.001301 0.000645 -0.000004 -0.000124 -0.000521 0.000722 0.000128 -0.000027 0.000133 0.000275 0.014603 -0.001289 0.003419 -0.015562 -0.001084 -0.004228 0.000838 -0.002101 -0.000354 -0.000220 -0.000852 0.6926 0.6252 0.3598 -0.2053 -0.3073 0.9292 -0.6915 0.7174 0.0845 -0.21 -0.1996 0.4096 -28.18 -26.79 54.97 -10.055 -9.559 19.615 -9.4 -8.936 18.336 1 C 13 0.577 0.6198 -0.5319 0.4353 0.3176 0.8424 -0.691 0.7176 0.0866 -0.1847 -0.1755 0.3601 -24.781 -23.546 48.327 -8.842 -8.402 17.244 -8.266 -7.854 16.12 2 C 13 -0.6978 0.7112 0.0854 -0.2064 -0.3138 0.9268 0.6859 0.6291 0.3658 -0.1555 0.0678 0.0877 -20.868 9.099 11.768 -7.446 3.247 4.199 -6.961 3.035 3.925 3 C 13 0.1155 0.0015 0.9933 0.6941 0.7152 -0.0817 0.7106 -0.6989 -0.0816 -0.2893 -0.2765 0.5657 -38.816 -37.099 75.915 -13.85 -13.238 27.088 -12.947 -12.375 25.323 4 C 13 -0.6967 0.7128 0.0814 0.444 0.3392 0.8293 0.5635 0.6139 -0.5528 -0.168 0.0727 0.0953 -22.543 9.75 12.792 -8.044 3.479 4.565 -7.519 3.252 4.267 5 C 13 0.6713 0.6071 0.4253 -0.6932 0.7173 0.0702 -0.2625 -0.3419 0.9023 -0.0245 -0.002 0.0265 -13.098 -1.048 14.146 -4.674 -0.374 5.048 -4.369 -0.35 4.719 6 H 1 -0.6894 0.7219 0.0598 -0.1844 -0.2548 0.9493 0.7005 0.6434 0.3088 -0.0064 -0.0028 0.0091 -3.393 -1.48 4.873 -1.211 -0.528 1.739 -1.132 -0.494 1.625 7 H 1 -0.6884 0.7195 0.0922 0.4386 0.3117 0.8429 0.5777 0.6206 -0.5302 -0.0068 -0.0032 0.0101 -3.642 -1.724 5.367 -1.3 -0.615 1.915 -1.215 -0.575 1.79 8 H 1 0.0997 0.0278 0.9946 0.7233 0.6845 -0.0916 -0.6834 0.7285 0.0482 -0.0736 -0.0609 0.1345 -12.602 -10.424 23.026 -4.497 -3.72 8.216 -4.204 -3.477 7.681 9 B 11 -0.4667 -0.5008 0.7289 -0.7057 0.7076 0.0344 0.533 0.4984 0.6837 -0.0114 -0.0021 0.0135 -6.075 -1.117 7.191 -2.168 -0.398 2.566 -2.026 -0.372 2.399 10 H 1 0.6238 0.5387 0.5663 -0.6832 0.7277 0.0604 -0.3796 -0.4246 0.822 -0.0112 -0.0021 0.0132 -5.955 -1.104 7.058 -2.125 -0.394 2.519 -1.986 -0.368 2.354 11 H 1 0.7209 0.6897 -0.0677 0.1131 -0.0207 0.9934 -0.6838 0.7238 0.093 -0.0675 -0.0655 0.133 -2.605 -2.524 5.129 -0.929 -0.901 1.83 -0.869 -0.842 1.711 12 N 14 0.073 0.5355 0.8414 0.6212 0.6356 -0.4584 0.7802 -0.5561 0.2863 -0.0022 -7.0E-4 0.0029 -0.235 -0.077 0.312 -0.084 -0.027 0.111 -0.078 -0.026 0.104 13 I 127 0.2867 0.2184 0.9328 0.5999 0.7182 -0.3526 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2.10539 2.13454 2.13675 2.14787 2.16110 2.16336 2.17927 2.19785 2.20602 2.21483 2.22188 2.22755 2.23300 2.24605 2.25639 2.26199 2.30331 2.32043 2.33098 2.34731 2.36039 2.37741 2.39691 2.42019 2.43710 2.45117 2.48263 2.49918 2.51367 2.52858 2.53612 2.54850 2.55570 2.56292 2.57263 2.57954 2.58304 2.59404 2.59722 2.61917 2.63691 2.65089 2.66247 2.67696 2.69091 2.69716 2.71529 2.72188 2.73210 2.74921 2.75725 2.76193 2.77304 2.78521 2.79539 2.81027 2.83071 2.83426 2.84184 2.85373 2.86262 2.86478 2.87187 2.88013 2.88765 2.88900 2.89951 2.91070 2.91394 2.92030 2.93271 2.93768 2.94271 2.94842 2.96212 2.96981 2.97278 2.98588 2.99065 2.99971 3.00137 3.01579 3.02358 3.02622 3.03568 3.04386 3.05113 3.06076 3.06311 3.08138 3.08762 3.08897 3.10052 3.10735 3.11426 3.12371 3.12924 3.13308 3.14007 3.14959 3.15350 3.15840 3.16343 3.16987 3.17427 3.18046 3.18504 3.18985 3.19734 3.20627 3.21041 3.21399 3.21945 3.23209 3.23731 3.23992 3.24609 3.25466 3.25588 3.26568 3.26992 3.27368 3.28459 3.29520 3.30413 3.30555 3.31857 3.32244 3.33576 3.34978 3.35724 3.36176 3.36384 3.36811 3.38221 3.38998 3.39756 3.40088 3.40634 3.41257 3.41998 3.43087 3.43443 3.43979 3.44660 3.45438 3.46066 3.46232 3.47476 3.47912 3.48768 3.50049 3.50344 3.51260 3.51580 3.52051 3.52234 3.53440 3.54203 3.54897 3.56155 3.57276 3.57815 3.58960 3.59273 3.60205 3.60659 3.61262 3.62471 3.62803 3.63565 3.64264 3.65030 3.66108 3.66265 3.66746 3.67049 3.68848 3.69463 3.69804 3.70270 3.72301 3.73130 3.74161 3.74927 3.75797 3.77039 3.77159 3.77325 3.78209 3.78721 3.79677 3.80158 3.81313 3.81968 3.82718 3.84351 3.84618 3.85721 3.87187 3.88229 3.89126 3.89311 3.90461 3.91930 3.93729 3.94060 3.94391 3.95062 3.96141 3.97220 3.98168 3.98616 3.99412 3.99831 4.00366 4.00683 4.02289 4.02909 4.03061 4.03519 4.04023 4.06392 4.06855 4.07653 4.08915 4.09110 4.09563 4.09820 4.10825 4.11794 4.12464 4.13391 4.13892 4.15261 4.16030 4.16642 4.16890 4.17419 4.18359 4.18612 4.20063 4.20877 4.21300 4.22122 4.23044 4.23459 4.24496 4.24869 4.25457 4.26281 4.26853 4.27045 4.27733 4.27836 4.29288 4.29981 4.30782 4.30899 4.31891 4.32193 4.33028 4.33613 4.34519 4.35425 4.35999 4.38055 4.39329 4.40429 4.40775 4.41708 4.42752 4.43042 4.44304 4.45261 4.46389 4.46406 4.47273 4.47622 4.48992 4.49917 4.50804 4.51224 4.53093 4.56655 4.57694 4.58727 4.59066 4.59414 4.62011 4.63892 4.65625 4.67195 4.67378 4.67850 4.68056 4.69756 4.71058 4.71401 4.71553 4.72831 4.73680 4.74174 4.74538 4.74941 4.75781 4.76374 4.77915 4.77980 4.79841 4.81081 4.81828 4.83525 4.84287 4.85883 4.86316 4.87310 4.87389 4.89668 4.90708 4.91352 4.92396 4.92836 4.94218 4.95757 4.97671 4.99160 5.00329 5.02341 5.05779 5.06186 5.06833 5.08702 5.10157 5.11971 5.12653 5.14443 5.16592 5.17314 5.17755 5.18447 5.20540 5.21013 5.22283 5.22668 5.24967 5.27058 5.27691 5.28680 5.29427 5.30668 5.31725 5.32104 5.33308 5.34151 5.36224 5.37008 5.38706 5.39816 5.40385 5.40939 5.41348 5.41933 5.42753 5.43089 5.43577 5.44363 5.44800 5.45666 5.46391 5.48049 5.49020 5.49612 5.51081 5.51834 5.52160 5.56656 5.56901 5.57964 5.60202 5.61544 5.64527 5.65430 5.66578 5.70364 5.71799 5.73129 5.74329 5.75474 5.75792 5.77029 5.79038 5.79127 5.79499 5.80172 5.81362 5.84463 5.85249 5.89007 5.90785 6.01707 6.08294 6.09669 6.21414 6.31047 6.70189 16.10042 22.68449 23.02099 23.22550 23.26142 23.32625 23.52852 23.65673 23.66441 23.70661 23.76926 23.82517 23.89411 33.02114 34.86735 34.90818 35.16871 43.04145 119.77523 2-A. 2.0230 2.3108 1.3873 3.3700 -117.3721 -119.6965 -111.5004 -0.4443 -2.2519 2.8578 -1.1824 -3.5068 4.6893 -0.4443 -2.2519 2.8578 -104.6778 31.7640 -38.4613 -43.5007 20.5432 -2.5803 -35.9397 -0.6231 -16.7613 -5.6123 -4831.0884 -1812.0785 -904.9795 69.8223 97.4393 1.8708 36.3032 112.3078 24.9410 -1096.4028 -941.2514 -439.9746 16.9572 39.0575 4.5815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-07-20T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-847.9501716 S2=0.79026 S2-1=0. 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