Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 18-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 66 67 326 (5D, 7F) def2SVP 96 96 C1[X(C13H18BIN)] C1[X(C13H18BIN)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 307.86126999999993 0 2 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;23,27,31,22,21/E:(2,3)(4,5)(6,7)(8,9);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;/rA:34nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBICCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;/rC:2.1698,1.6032,1.0683;1.9861,2.9567,.9632;1.7108,3.5522,-.2828;1.6328,2.6978,-1.3995;1.8187,1.3473,-1.2646;2.1002,.7578,-.0355;1.5648,4.6279,-.3787;2.3852,1.1152,2.0167;2.058,3.5605,1.8694;1.4174,3.0929,-2.3937;1.7507,.6615,-2.1064;2.5156,-1.4808,1.4182;2.2618,-1.7384,-1.0638;2.6083,-2.7707,1.028;2.5911,-1.1788,2.4649;2.4607,-2.9239,-.4475;2.1326,-1.6521,-2.1447;2.7663,-3.6289,1.688;2.5114,-3.9003,-.9386;2.2703,-.6662,.093;-2.7383,-1.5351,.83;-3.177,.6106,.5072;-4.2622,.7073,-.5593;-3.9352,.2679,-1.5124;-5.1893,.2072,-.2449;-4.4918,1.7725,-.7359;-3.6508,1.1883,1.8362;-4.5681,.6972,2.1911;-2.8819,1.0951,2.6163;-3.8693,2.2615,1.6983;-1.8837,1.2717,.0447;-1.0862,1.1825,.7962;-1.5146,.8378,-.8953;-2.0735,2.3458,-.1252; /usr/local/CompChem/Gaussian/g16/g16 Output=26_tBuI_a.log chk=26_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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 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 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 5 0 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 2 3 3 4 4 5 5 5 6 6 12 12 12 13 13 13 14 14 16 21 22 22 22 23 23 23 27 27 27 31 31 31 2 6 8 32 3 9 4 7 5 10 6 11 33 20 32 14 15 20 16 17 20 16 18 19 22 23 27 31 24 25 26 28 29 30 32 33 34 1.3699 1.3921 1.0882 3.2944 1.4082 1.0913 1.4083 1.0897 1.3699 1.0913 1.3919 1.088 3.3921 1.4399 3.3204 1.3508 1.092 1.5748 1.3509 1.092 1.5773 1.4908 1.0941 1.0941 2.2137 1.5246 1.5246 1.5243 1.0993 1.0993 1.1039 1.0993 1.0993 1.1039 1.0994 1.0992 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 6 8 1 1 3 2 2 4 3 3 5 4 4 4 6 6 11 1 1 5 5 20 14 14 15 16 16 17 12 12 16 13 13 14 6 6 12 21 21 21 23 23 27 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 1 6 5 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 32 32 33 6 8 32 8 32 3 9 9 4 7 7 5 10 10 6 11 33 11 33 33 5 20 20 32 32 15 20 20 17 20 20 16 18 18 14 19 19 12 13 13 23 27 31 27 31 31 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 31 31 31 122.1733 122.4422 89.2735 115.3836 102.1472 120.7918 118.3018 120.9065 117.1211 121.4329 121.446 120.8325 120.9061 118.2607 122.1363 122.4661 91.4589 115.3965 92.2341 85.8826 116.9407 121.5968 121.4354 88.4481 102.5652 122.4291 105.1601 132.4012 122.572 105.1398 132.2882 112.1674 125.7778 122.0538 112.0795 125.8151 122.1052 127.2337 127.3141 105.4507 107.7306 107.5607 107.2447 111.3804 111.3577 111.3336 111.6805 111.7984 108.73 108.4851 107.9948 108.0161 111.8016 111.66 108.7258 108.4622 108.0312 108.0267 111.8963 111.9141 108.8351 107.993 107.9891 108.0699 139.736 122.3658 111.335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 6 8 8 32 32 2 2 8 8 2 8 1 1 9 9 2 2 7 7 3 3 3 10 10 10 4 4 4 11 11 11 33 33 33 4 6 11 1 1 5 5 32 32 5 20 15 15 20 20 14 14 15 15 17 17 20 20 16 16 17 17 12 12 18 18 21 21 21 27 27 27 31 31 31 21 21 21 23 23 23 31 31 31 21 21 21 23 23 23 27 27 27 22 22 33 33 34 34 22 32 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 2 2 2 2 2 2 6 6 6 6 32 32 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 33 33 33 20 20 20 20 20 20 32 32 14 14 14 14 20 20 20 20 16 16 16 16 20 20 20 20 16 16 16 16 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 3 9 3 9 3 9 5 20 5 20 31 31 4 7 4 7 5 10 5 10 6 11 33 6 11 33 1 20 32 1 20 32 1 20 32 31 31 31 12 13 12 13 12 13 31 31 16 18 16 18 6 13 6 13 14 19 14 19 6 12 6 12 13 19 13 19 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 1 6 1 6 1 6 5 5 5 0.246 -179.7891 179.8985 -0.1366 -76.1384 103.8265 -0.677 -178.8129 179.6476 1.5117 70.0794 -166.8242 0.1031 -179.8824 -179.8609 0.1536 0.0064 179.6742 179.9919 -0.3403 -0.4704 179.1349 93.0871 179.8532 -0.5415 -86.5893 0.7893 178.9283 75.1299 -178.8421 -0.7031 -104.5015 -92.3405 85.7986 -17.9998 -67.2729 54.9697 170.2793 1.4885 -177.9965 -176.5637 3.9513 -80.6102 99.9048 24.1999 -97.7037 179.4586 -0.176 0.4577 -179.177 179.9314 -0.4935 1.0733 -179.3516 179.9524 -0.1663 -0.0947 179.7866 179.9256 0.351 -0.1281 -179.7027 -0.25 179.8636 179.4003 -0.4861 -60.7531 61.014 -179.8204 -178.4858 -56.7187 62.4469 56.5834 178.3505 -62.4839 -61.1733 60.5518 179.6433 56.662 178.387 -62.5215 -178.3937 -56.6687 62.4228 -60.7754 60.5925 179.9642 -178.4062 -57.0382 62.3335 56.6368 178.0047 -62.6236 167.0108 144.1327 43.4065 20.5284 -73.2313 -96.1094 -157.1107 -33.5172 83.0681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 343 A 326 A 568 343 1182.5933654965 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 64 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00051 0.00099 0.00300 0.00436 0.00442 0.00575 0.00662 0.00711 0.00952 0.01176 0.01212 0.01470 0.01515 0.01780 0.01937 0.01989 0.02092 0.02165 0.02199 0.02376 0.02402 0.02586 0.02708 0.02882 0.03353 0.04074 0.04348 0.04998 0.05300 0.05434 0.05460 0.05807 0.05828 0.07560 0.07824 0.09366 0.11352 0.11417 0.11695 0.14940 0.15300 0.15732 0.15933 0.15985 0.16000 0.16002 0.16008 0.16016 0.16030 0.16085 0.16139 0.16177 0.16205 0.17314 0.17881 0.18968 0.19874 0.19931 0.21169 0.22197 0.23463 0.25349 0.25731 0.26030 0.29977 0.30226 0.31428 0.32662 0.33102 0.33261 0.33306 0.33437 0.33755 0.33773 0.33789 0.33889 0.34349 0.34370 0.34578 0.34606 0.34668 0.34702 0.34846 0.34946 0.35123 0.35580 0.36918 0.39350 0.42591 0.43766 0.46904 0.48154 0.50544 0.51817 0.54886 -3.04801034e-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 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.58954 2.63107 2.05599 5.81178 2.66140 2.06242 2.66217 2.05920 2.58839 2.06203 2.63153 2.05615 7.53683 2.72121 5.66341 2.55188 2.06346 2.98062 2.55226 2.06347 2.97620 2.81862 2.06744 2.06762 4.18474 2.88065 2.88055 2.88030 2.07734 2.07742 2.08596 2.07747 2.07714 2.08601 2.07595 2.07739 2.08610 2.13119 2.13774 1.34200 2.01423 2.11375 2.10951 2.06371 2.10996 2.04372 2.11977 2.11969 2.10838 2.11025 2.06454 2.13256 2.13675 1.57076 2.01387 1.57073 1.57536 2.04093 2.11918 2.12267 1.22659 2.05767 2.14024 1.83497 2.30798 2.13728 1.83472 2.31098 1.95597 2.19622 2.13099 1.95800 2.19512 2.13005 2.22289 2.21918 1.84106 1.87947 1.87625 1.87240 1.94577 1.94625 1.93971 1.94982 1.95095 1.89719 1.89329 1.88506 1.88537 1.95174 1.94364 1.89700 1.89851 1.88609 1.88482 1.95048 1.95106 1.89705 1.89492 1.88189 1.88614 2.58045 2.57777 1.31188 0.00598 -3.13866 -3.12718 0.01137 -1.05503 2.08352 -0.01280 -3.12433 3.12092 0.00939 -2.07361 0.02485 0.00121 -3.14048 -3.13726 0.00423 -0.00104 3.13701 3.14065 -0.00448 -0.00633 3.14055 1.56437 3.13871 0.00241 -1.57377 0.01299 3.12445 1.18221 -3.13355 -0.02209 -1.96433 -1.55773 1.55373 -0.38851 -0.92615 1.20641 -3.06290 -0.08975 3.06499 3.08332 -0.04513 -1.75182 1.40291 2.16855 0.14170 -3.14108 0.00260 0.00016 -3.13934 -3.13625 -0.00553 0.00494 3.13566 -3.13209 0.00436 -0.00947 3.12698 3.13994 0.00919 -0.02334 3.12910 0.00642 -3.13024 -3.13718 0.00935 -1.06092 1.06437 -3.13933 -3.11504 -0.98975 1.08974 0.98879 3.11409 -1.08961 -1.06788 1.06031 3.13457 0.98818 3.11637 -1.09256 -3.11200 -0.98382 1.09044 -1.07077 1.05720 3.13761 -3.12475 -0.99678 1.08363 0.97570 3.10367 -1.09910 0.22224 1.10965 -1.93770 -1.05029 2.30602 -3.08976 -2.13578 0.02382 2.06056 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -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 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 -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 0.00001 -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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 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0.00000 -0.00000 0.00002 -0.00000 0.00002 0.00004 -0.00020 -0.00008 0.00002 -0.00022 -0.00010 -0.00008 -0.00011 -0.00009 0.00014 0.00012 0.00013 0.00009 0.00007 0.00008 -0.00011 -0.00010 -0.00010 0.00001 0.00005 0.00004 0.00008 0.00012 0.00015 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00004 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 0.00004 0.00005 0.00005 0.00001 0.00001 0.00001 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00021 0.00016 0.00021 0.00019 0.00014 0.00018 0.00020 0.00014 0.00019 -0.00035 -0.00005 -0.00033 -0.00003 -0.00034 -0.00004 -0.00007 -0.00012 -0.00012 0.00002 -0.00002 -0.00000 0.00222 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00196 0.00000 0.00163 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00004 -0.00013 0.00004 0.00032 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00015 -0.00000 0.00009 -0.00024 -0.00002 0.00003 -0.00001 -0.00028 -0.00007 0.00003 0.00000 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00002 -0.00003 -0.00002 -0.00000 -0.00052 -0.00006 -0.00035 -0.00009 -0.00010 -0.00010 -0.00011 0.00020 0.00019 0.00016 0.00019 0.00017 0.00020 0.00065 0.00056 0.00000 0.00002 0.00000 0.00003 0.00001 0.00005 -0.00001 0.00003 0.00006 -0.00030 0.00008 0.00003 -0.00033 0.00004 -0.00015 -0.00018 0.00005 0.00019 0.00016 0.00039 -0.00003 -0.00006 0.00017 0.00030 0.00032 0.00032 0.00015 0.00005 0.00018 0.00008 -0.00022 -0.00032 0.00138 0.00150 -0.00002 -0.00000 0.00003 0.00005 -0.00011 -0.00003 -0.00005 0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00009 0.00001 0.00014 0.00006 -0.00002 -0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00003 0.00007 0.00008 0.00005 0.00006 0.00007 0.00005 0.00010 0.00011 0.00008 -0.00029 -0.00106 -0.00031 -0.00108 -0.00027 -0.00105 0.00025 0.00033 0.00028 2.58956 2.63106 2.05598 5.81400 2.66138 2.06242 2.66217 2.05920 2.58838 2.06203 2.63155 2.05615 7.53879 2.72121 5.66504 2.55188 2.06346 2.98063 2.55226 2.06347 2.97619 2.81862 2.06744 2.06762 4.18471 2.88066 2.88055 2.88030 2.07734 2.07742 2.08596 2.07747 2.07714 2.08601 2.07596 2.07741 2.08610 2.13119 2.13770 1.34187 2.01427 2.11407 2.10953 2.06368 2.10998 2.04371 2.11978 2.11970 2.10839 2.11027 2.06452 2.13257 2.13674 1.57062 2.01387 1.57082 1.57512 2.04092 2.11921 2.12265 1.22631 2.05760 2.14026 1.83497 2.30795 2.13729 1.83472 2.31098 1.95596 2.19623 2.13099 1.95801 2.19511 2.13006 2.22286 2.21920 1.84106 1.87948 1.87627 1.87242 1.94576 1.94623 1.93971 1.94982 1.95095 1.89718 1.89329 1.88506 1.88537 1.95174 1.94364 1.89700 1.89851 1.88609 1.88482 1.95056 1.95105 1.89703 1.89488 1.88187 1.88613 2.57993 2.57771 1.31153 0.00589 -3.13875 -3.12729 0.01126 -1.05483 2.08372 -0.01264 -3.12414 3.12109 0.00959 -2.07297 0.02541 0.00121 -3.14046 -3.13725 0.00426 -0.00103 3.13706 3.14065 -0.00445 -0.00627 3.14025 1.56445 3.13874 0.00207 -1.57373 0.01284 3.12427 1.18226 -3.13336 -0.02192 -1.96393 -1.55777 1.55367 -0.38834 -0.92584 1.20673 -3.06259 -0.08960 3.06504 3.08350 -0.04505 -1.75204 1.40260 2.16993 0.14320 -3.14110 0.00260 0.00019 -3.13930 -3.13636 -0.00556 0.00488 3.13569 -3.13212 0.00432 -0.00946 3.12698 3.14003 0.00920 -0.02320 3.12915 0.00639 -3.13027 -3.13722 0.00930 -1.06090 1.06440 -3.13931 -3.11503 -0.98974 1.08974 0.98883 3.11412 -1.08958 -1.06787 1.06031 3.13457 0.98820 3.11638 -1.09254 -3.11203 -0.98385 1.09042 -1.07070 1.05727 3.13766 -3.12469 -0.99671 1.08368 0.97580 3.10378 -1.09902 0.22195 1.10859 -1.93801 -1.05137 2.30574 -3.09080 -2.13552 0.02415 2.06084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001706 0.000396 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.524048e-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 1 2 2 3 3 4 4 5 5 5 6 6 12 12 12 13 13 13 14 14 16 21 22 22 22 23 23 23 27 27 27 31 31 31 2 6 8 32 3 9 4 7 5 10 6 11 33 20 32 14 15 20 16 17 20 16 18 19 22 23 27 31 24 25 26 28 29 30 32 33 34 1.3703 1.3923 1.088 3.0755 1.4084 1.0914 1.4088 1.0897 1.3697 1.0912 1.3925 1.0881 3.9883 1.44 2.9969 1.3504 1.0919 1.5773 1.3506 1.0919 1.5749 1.4915 1.094 1.0941 2.2145 1.5244 1.5243 1.5242 1.0993 1.0993 1.1038 1.0993 1.0992 1.1039 1.0985 1.0993 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 6 8 1 1 3 2 2 4 3 3 5 4 4 4 6 6 11 1 1 5 5 20 14 14 15 16 16 17 12 12 16 13 13 14 6 6 12 21 21 21 23 23 27 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 1 6 5 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 32 32 33 6 8 32 8 32 3 9 9 4 7 7 5 10 10 6 11 33 11 33 33 5 20 20 32 32 15 20 20 17 20 20 16 18 18 14 19 19 12 13 13 23 27 31 27 31 31 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 31 31 31 122.1083 122.4833 76.891 115.4068 121.1089 120.8658 118.2419 120.8921 117.0967 121.4539 121.4494 120.8016 120.9085 118.2897 122.1865 122.4267 89.9982 115.3862 89.9964 90.2614 116.9369 121.4202 121.6198 70.2787 117.8958 122.6266 105.136 132.2374 122.4574 105.1217 132.4096 112.0687 125.8342 122.0969 112.1853 125.771 122.0431 127.362 127.1495 105.4852 107.6858 107.5015 107.2808 111.4844 111.5121 111.1371 111.7163 111.7813 108.7007 108.4773 108.0059 108.0238 111.8267 111.3623 108.6902 108.7767 108.065 107.9924 111.7543 111.7877 108.6928 108.5709 107.8245 108.0677 147.8492 147.6951 75.1652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 6 6 8 8 32 32 2 2 8 8 2 8 1 1 9 9 2 2 7 7 3 3 3 10 10 10 4 4 4 11 11 11 33 33 33 4 6 11 1 1 5 5 32 32 5 20 15 15 20 20 14 14 15 15 17 17 20 20 16 16 17 17 12 12 18 18 21 21 21 27 27 27 31 31 31 21 21 21 23 23 23 31 31 31 21 21 21 23 23 23 27 27 27 22 22 33 33 34 34 22 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 31 31 2 2 2 2 2 2 6 6 6 6 32 32 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 33 33 33 20 20 20 20 20 20 32 32 14 14 14 14 20 20 20 20 16 16 16 16 20 20 20 20 16 16 16 16 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 33 33 3 9 3 9 3 9 5 20 5 20 31 31 4 7 4 7 5 10 5 10 6 11 33 6 11 33 1 20 32 1 20 32 1 20 32 31 31 31 12 13 12 13 12 13 31 31 16 18 16 18 6 13 6 13 14 19 14 19 6 12 6 12 13 19 13 19 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 1 6 1 6 1 6 5 5 0.3426 -179.8318 -179.1744 0.6512 -60.4486 119.3771 -0.7335 -179.0108 178.8154 0.5381 -118.8094 1.4237 0.0695 -179.9364 -179.7515 0.2426 -0.0598 179.7374 179.9462 -0.2567 -0.3627 179.9403 89.6319 179.835 0.138 -90.1704 0.744 179.0176 67.7356 -179.5391 -1.2655 -112.5476 -89.2515 89.0221 -22.26 -53.0642 69.1223 -175.4913 -5.1423 175.6108 176.6613 -2.5856 -100.3721 80.3809 124.2485 8.1187 -179.9708 0.1491 0.0091 -179.8711 -179.6941 -0.3169 0.283 179.6602 -179.4553 0.2496 -0.5424 179.1625 179.9053 0.5264 -1.3371 179.284 0.3677 -179.3498 -179.747 0.5355 -60.7864 60.9841 -179.8703 -178.4788 -56.7083 62.4373 56.6537 178.4241 -62.4303 -61.1849 60.7511 179.5975 56.6186 178.5547 -62.599 -178.3045 -56.3685 62.4779 -61.3505 60.573 179.7718 -179.035 -57.1115 62.0873 55.9037 177.8272 -62.974 12.7333 63.5782 -111.0222 -60.1773 132.125 -177.0301 -122.3709 1.3646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0230202709 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 0 307.86126999999993 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AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;23,27,31,22,21/E:(2,3)(4,5)(6,7)(8,9);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;/rA:34nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBICCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;/rC:1.4587,1.3704,1.2797;1.2056,2.7171,1.2861;1.2707,3.4702,.0977;1.6034,2.7779,-1.0832;1.8513,1.431,-1.0605;1.7959,.6863,.1149;1.0723,4.5416,.0919;1.403,.7612,2.1794;.9495,3.19,2.2358;1.6671,3.2994,-2.0396;2.1093,.87,-1.9564;2.0823,-1.6909,1.3739;2.3318,-1.6537,-1.1223;2.3473,-2.9161,.8717;1.945,-1.5095,2.4419;2.4909,-2.8943,-.6127;2.3942,-1.4474,-2.1928;2.4496,-3.8378,1.4522;2.6966,-3.8011,-1.1895;2.0383,-.7332,.1215;-1.5915,-1.1105,.8706;-2.6861,.7509,.3798;-4.1286,.3708,.066;-4.1917,-.311,-.794;-4.621,-.1059,.9255;-4.6899,1.2879,-.1837;-2.6018,1.6664,1.5957;-3.0692,1.2133,2.4816;-1.5592,1.9185,1.8356;-3.1363,2.6053,1.3692;-1.9975,1.3761,-.8277;-.9524,1.636,-.611;-2.0184,.7082,-1.7005;-2.5284,2.3062,-1.0955; 0.000000 1.370328 0.000000 2.416908 1.408352 0.000000 2.754153 2.403223 1.408758 0.000000 2.373672 2.752725 2.415965 1.369717 0.000000 1.392304 2.417540 2.833055 2.418130 1.392545 0.000000 3.408333 2.184596 1.089681 2.184917 3.407502 3.922732 0.000000 1.087981 2.159370 3.419005 3.840823 3.338618 2.102864 4.331141 0.000000 2.117617 1.091386 2.180114 3.407808 3.843537 3.388681 2.537315 2.471481 0.000000 3.844754 3.407650 2.180480 1.091178 2.117420 3.389201 2.537809 4.930729 4.336559 0.000000 3.338570 3.839552 3.418116 2.158317 1.088070 2.102915 4.330333 4.197064 4.929686 2.470669 0.000000 3.125597 4.495239 5.378100 5.122178 3.965556 2.705189 6.442660 2.668861 5.084231 6.060280 4.201161 0.000000 3.959423 5.115917 5.372907 4.491174 3.122446 2.700595 6.437572 4.194664 6.053817 5.080911 2.667229 2.508922 0.000000 4.396632 5.762709 6.522487 6.066032 4.782949 3.722104 7.606024 4.015471 6.410877 6.897143 4.731763 1.350396 2.360126 0.000000 3.143341 4.443709 5.544922 5.560930 4.573971 3.202829 6.549740 2.349088 4.808154 6.579152 5.003335 1.091936 3.587998 2.146143 0.000000 4.778537 6.061817 6.519201 5.760420 4.395158 3.719264 7.602746 4.726700 6.892650 6.409040 4.015088 2.358351 1.350600 1.491549 3.397997 0.000000 4.568723 5.555033 5.539942 4.439510 3.140336 3.199348 6.544882 4.997585 6.573020 4.804542 2.346771 3.588555 1.091943 3.398606 4.656765 2.144622 0.000000 5.304466 6.674039 7.525368 7.135246 5.867843 4.762678 8.600139 4.772301 7.228758 7.983990 5.822173 2.179528 3.378217 1.094040 2.579831 2.270635 4.359227 0.000000 5.862861 7.130089 7.520687 6.669983 5.301436 4.759067 8.595380 5.816885 7.978691 7.224848 4.769898 3.376516 2.179189 2.270141 4.359220 1.094135 2.576410 2.653386 0.000000 2.470321 3.735548 4.272914 3.737349 2.472940 1.440002 5.362592 2.621378 4.587713 4.590118 2.625387 1.577274 1.574939 2.328877 2.448584 2.326876 2.447948 3.402775 3.400558 0.000000 3.952928 4.758903 5.456380 5.398520 4.694734 3.908132 6.296725 3.766061 5.178283 6.207605 5.060649 3.753298 4.433821 4.332948 3.890308 4.695490 5.038169 4.909909 5.465367 3.725417 0.000000 4.286321 4.453381 4.809397 4.964749 4.808794 4.490236 5.345851 4.467606 4.755113 5.594502 5.335551 5.448731 5.763472 6.246946 5.550483 6.408860 6.104090 6.970092 7.221920 4.958722 2.214470 0.000000 5.804265 5.953751 6.225695 6.322187 6.176678 5.933033 6.666750 5.934436 6.200180 6.826398 6.576535 6.673614 6.873669 7.306896 6.787351 7.412075 7.138246 7.931422 8.097147 6.265154 3.046085 1.524373 0.000000 6.249290 6.528913 6.702982 6.573240 6.294643 6.137691 7.214033 6.425832 6.918650 6.993663 6.515268 6.779942 6.668330 7.233272 7.040282 7.166796 6.828019 7.848017 7.732107 6.311011 3.189224 2.184535 1.099280 0.000000 6.266379 6.484535 6.941630 7.148040 6.942367 6.516200 7.396537 6.213959 6.603821 7.741326 7.386148 6.902777 7.411516 7.513840 6.883407 7.792292 7.793332 8.012405 8.466052 6.736920 3.192218 2.185374 1.099322 1.784074 0.000000 6.320852 6.241775 6.353764 6.529513 6.601206 6.520443 6.623123 6.556336 6.424508 6.921098 7.038931 7.560617 7.670606 8.265014 7.664220 8.320956 7.855093 8.939939 9.026036 7.031810 4.057610 2.149696 1.103844 1.782433 1.782669 0.000000 4.083518 3.961886 4.527061 5.108426 5.190458 4.742691 4.901821 4.147182 3.917009 5.840026 5.953709 5.767332 6.538432 6.783630 5.610280 7.184186 7.000594 7.472237 8.106982 5.427884 3.042649 1.524323 2.519787 3.485409 2.769000 2.769390 0.000000 4.687265 4.686624 5.441602 6.081847 6.066676 5.435767 5.825836 4.505135 4.485224 6.872078 6.828665 6.016595 7.097765 6.998724 5.705809 7.573721 7.666647 7.551871 8.477283 5.953578 3.190470 2.185915 2.769013 3.783276 2.563257 3.120337 1.099348 0.000000 3.117203 2.929833 3.665551 4.388615 4.500689 3.966814 4.104390 3.198834 2.840837 5.228083 5.379268 5.147997 6.053882 6.289961 4.939397 6.749843 6.571619 7.025187 7.744414 4.786598 3.179180 2.180000 3.482577 4.337634 3.781707 3.778409 1.099177 1.787362 0.000000 4.758824 4.344095 4.667564 5.339351 5.670812 5.438932 4.805514 4.966138 4.217341 5.930784 6.448828 6.759549 7.365230 7.797669 6.625763 8.114101 7.726468 8.527806 9.033867 6.283187 4.054930 2.149535 2.770569 3.781295 3.122880 2.561443 1.103868 1.783176 1.782217 0.000000 4.047979 4.065226 3.990312 3.872534 3.856172 3.969113 4.504427 4.580860 4.621637 4.312395 4.289065 5.558664 5.292373 6.339463 5.878724 6.199030 5.396524 7.222191 6.997742 4.651608 3.038471 1.524187 2.520090 2.768014 3.486117 2.769757 2.514421 3.482339 2.753048 2.763015 0.000000 3.075461 3.069947 2.967905 2.838763 2.846802 2.996945 3.610539 3.754962 3.759801 3.415987 3.430836 4.921162 4.676446 5.814507 5.254391 5.690302 4.817533 6.767086 6.573520 3.885039 3.185457 2.184284 3.485332 3.783852 4.342170 3.777968 2.755257 3.771507 2.536537 3.103310 1.098545 0.000000 4.627163 4.832208 4.656288 4.216924 3.988317 4.224353 5.240349 5.173308 5.519290 4.518015 4.138860 5.658989 4.983692 6.229915 6.147013 5.873225 4.935580 7.111210 6.544134 4.674836 3.178124 2.185280 2.772571 2.565822 3.785777 3.126270 3.481911 4.341634 3.765625 3.777870 1.099307 1.784513 0.000000 4.734368 4.447894 4.148761 4.158684 4.466428 4.773752 4.401443 5.344947 4.896359 4.413645 4.930783 6.582853 6.269215 7.410497 6.861721 7.243712 6.286931 8.307871 8.037912 5.619035 4.051804 2.149486 2.766784 3.115563 3.779095 2.557364 2.767180 3.779251 3.111415 2.556144 1.103917 1.779847 1.783212 0.000000 C13H18BIN(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 0 307.86126999999993 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;23,27,31,22,21/E:(2,3)(4,5)(6,7)(8,9);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;/rA:34nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBICCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;/rC:1.341,-1.4977,-1.2636;.8854,-2.7859,-1.3676;.9927,-3.6799,-.2847;1.583,-3.1891,.8965;2.0296,-1.8964,.9727;1.9323,-1.0136,-.0998;.6347,-4.7065,-.3572;1.2595,-.7816,-2.0786;.4348,-3.0998,-2.3108;1.6934,-3.827,1.7749;2.4885,-1.4897,1.8715;2.4093,1.4371,-1.1414;2.9823,1.062,1.2723;2.9242,2.5438,-.5638;2.1038,1.4078,-2.1893;3.2603,2.3217,.8723;3.1551,.7202,2.2949;3.0882,3.5064,-1.0571;3.6783,3.1145,1.5;2.3868,.3491,.0004;-1.2091,1.3107,-.1522;-2.501,-.4282,.3074;-3.8127,.1057,.8714;-3.6545,.6797,1.7954;-4.3367,.7468,.1483;-4.4697,-.749,1.1089;-2.7221,-1.1915,-.9934;-3.2287,-.5739,-1.7487;-1.7722,-1.5535,-1.4116;-3.3592,-2.0685,-.7849;-1.7611,-1.2846,1.3283;-.8069,-1.6575,.9318;-1.562,-.7315,2.2572;-2.3879,-2.1584,1.5778; 0.4267632 0.3247971 0.2171820 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 342 342 342 342 342 MxSgAt= 34 MxSgA2= 34. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 342 342 342 342 342 MxSgAt= 34 MxSgA2= 34. 1 0.7917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C C H C H H H B I C C H H H C H H H C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.05672 -0.04764 0.07972 -0.04759 0.05659 -0.03417 -0.00657 -0.00480 0.00193 0.00193 -0.00478 -0.01853 -0.01828 0.01119 0.00025 0.01080 0.00023 -0.00142 -0.00140 0.03328 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00030 0.00001 0.00002 0.00000 63.76054 -53.55884 89.61802 -53.50237 63.61519 -11.03993 -29.36444 -21.43365 8.62552 8.61047 -21.36748 -20.82966 -20.55536 12.58517 1.13140 12.13837 1.02936 -6.34118 -6.23740 47.74058 0.00025 0.01020 0.01688 -0.00163 0.00774 -0.00251 0.02524 0.01341 -0.00109 -0.00321 0.33946 0.04319 0.10730 0.00426 22.75135 -19.11113 31.97794 -19.09098 22.69948 -3.93932 -10.47796 -7.64806 3.07780 3.07243 -7.62445 -7.43254 -7.33466 4.49070 0.40371 4.33127 0.36730 -2.26269 -2.22566 17.03503 0.00009 0.00364 0.00602 -0.00058 0.00276 -0.00090 0.00900 0.00479 -0.00039 -0.00115 0.12113 0.01541 0.03829 0.00152 21.26823 -17.86531 29.89335 -17.84647 21.21974 -3.68252 -9.79492 -7.14950 2.87717 2.87214 -7.12742 -6.94803 -6.85653 4.19796 0.37740 4.04893 0.34336 -2.11519 -2.08057 15.92454 0.00008 0.00340 0.00563 -0.00054 0.00258 -0.00084 0.00842 0.00447 -0.00036 -0.00107 0.11323 0.01441 0.03579 0.00142 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.339838 -0.145084 0.463304 -0.144774 0.339430 0.060510 0.000071 -0.003669 -0.005479 -0.005430 -0.003478 -0.026368 -0.025067 0.090300 -0.003017 0.088535 -0.003034 -0.001505 -0.001565 0.138524 0.001480 0.001505 0.000847 0.000785 0.000604 0.000704 0.000945 0.000645 0.000972 0.000795 0.002661 0.003805 0.003110 0.002196 -0.169823 0.078163 -0.221351 0.077571 -0.170397 -0.032028 0.032785 -0.007513 0.006806 0.006462 -0.008972 0.013689 0.013318 -0.042823 0.002484 -0.042156 0.002182 0.003048 0.002558 -0.062902 -0.000592 -0.000655 -0.000387 -0.000423 -0.000277 -0.000287 -0.000435 -0.000304 -0.000528 -0.000311 -0.000917 -0.001505 -0.001506 -0.000570 -0.170015 0.066921 -0.241954 0.067203 -0.169033 -0.028483 -0.032856 0.011182 -0.001326 -0.001032 0.012450 0.012678 0.011749 -0.047478 0.000533 -0.046380 0.000851 -0.001543 -0.000993 -0.075622 -0.000889 -0.000850 -0.000460 -0.000361 -0.000327 -0.000418 -0.000511 -0.000341 -0.000444 -0.000484 -0.001744 -0.002300 -0.001605 -0.001626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.044562 -0.018718 0.058142 -0.018351 0.041597 0.008023 -0.002827 0.000845 -0.000901 -0.001216 -0.000269 -0.004974 -0.002946 0.014591 -0.000621 0.013940 -0.000425 -0.000589 -0.000324 0.022177 -0.000291 0.000192 0.000192 0.000132 0.000094 0.000319 0.000243 0.000114 0.000212 0.000385 0.001075 0.000902 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0.000012816 0.000004876 -0.000069810 -0.000026179 0.000074249 -0.000024125 0.000022150 -0.000034316 -0.000058371 0.001200425 0.000305618 -0.000158891 0.000288518 0.000325640 0.000255034 -0.000189776 0.000090994 -0.000310881 0.000216639 -0.000080491 -0.000015408 0.002502177 0.000439812 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7917 0.7916 0.7914 0.7914 0.7913 0.7912 0.7912 0.7911 0.7911 0.7910 0.7908 0.7907 0.7905 0.7905 0.7905 0.7904 0.7904 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7905 0.7904 0.7906 0.7905 0.7906 0.7907 0.7906 0.7906 0.7905 0.7905 0.7904 0.7904 0.7904 0.7904 0.7904 0.7904 0.7903 0.7903 0.7903 0.7903 0.7903 0.7903 0.7903 0.7903 0.7903 0.7903 0.7903 open 1 1 1 -882.968174510831 -882.968174929550 -0.000000418719 -882.968174954144 -0.000000024595 -882.968174954748 -0.000000000604 -882.968174955008 -0.000000000260 -882.968174955043 -0.000000000035 -882.968174955037 0.000000000006 -882.968174955 7 0.7903 6.917290221894e+02 -4.500194013798e+03 1.667421442087e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572620046 LenY= 1572501956 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7903 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C C H C H H H B I C C H H H C H H H C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.05567 -0.04731 0.07951 -0.04716 0.05575 -0.03059 -0.00658 -0.00477 0.00189 0.00188 -0.00476 -0.01717 -0.01833 0.00934 0.00017 0.01112 0.00027 -0.00127 -0.00138 0.03234 0.00000 0.00022 -0.00011 0.00001 0.00001 0.00006 -0.00003 -0.00001 -0.00002 -0.00000 0.00034 0.00002 0.00003 0.00004 62.58792 -53.18922 89.38324 -53.02177 62.67691 -9.88418 -29.40655 -21.33461 8.45962 8.39372 -21.26423 -19.30632 -20.61137 10.50518 0.76107 12.49865 1.19763 -5.69806 -6.17470 46.38742 0.00329 0.24310 -0.12704 0.03398 0.06565 0.24622 -0.03108 -0.04217 -0.08443 -0.00375 0.38366 0.10830 0.15416 0.20051 22.33293 -18.97923 31.89416 -18.91949 22.36468 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-0.0016 -4.0E-4 0.0021 -0.22 -0.059 0.278 -0.078 -0.021 0.099 -0.073 -0.02 0.093 22 C 13 0.2281 0.1773 0.9574 0.2048 0.9526 -0.2251 0.9519 -0.2474 -0.181 -6.0E-4 -4.0E-4 0.001 -0.082 -0.055 0.137 -0.029 -0.02 0.049 -0.027 -0.018 0.046 23 C 13 0.3209 -0.0713 0.9444 0.3204 0.9465 -0.0374 0.8913 -0.3146 -0.3266 -6.0E-4 -4.0E-4 0.001 -0.296 -0.24 0.535 -0.105 -0.085 0.191 -0.099 -0.08 0.179 24 H 1 0.0552 -0.0103 0.9984 0.3109 0.9504 -0.0074 0.9488 -0.3108 -0.0556 -5.0E-4 -4.0E-4 9.0E-4 -0.266 -0.21 0.476 -0.095 -0.075 0.17 -0.089 -0.07 0.159 25 H 1 0.1961 -0.0841 0.977 0.1534 0.9867 0.0541 0.9685 -0.1393 -0.2064 -5.0E-4 -4.0E-4 9.0E-4 -0.274 -0.214 0.488 -0.098 -0.076 0.174 -0.092 -0.071 0.163 26 H 1 -0.0732 0.0849 0.9937 0.1378 0.9877 -0.0742 0.9877 -0.1315 0.084 -0.0013 -0.0011 0.0024 -0.181 -0.146 0.326 -0.064 -0.052 0.116 -0.06 -0.049 0.109 27 C 13 -0.2536 0.2103 0.9442 0.2374 0.9598 -0.15 0.9377 -0.1861 0.2933 -8.0E-4 -7.0E-4 0.0015 -0.452 -0.359 0.812 -0.161 -0.128 0.29 -0.151 -0.12 0.271 28 H 1 -0.2482 0.5055 0.8263 0.0943 0.8616 -0.4988 0.9641 0.0458 0.2615 -0.0025 -0.0014 0.004 -1.342 -0.767 2.109 -0.479 -0.274 0.753 -0.448 -0.256 0.704 29 H 1 -0.1226 0.0952 0.9879 0.0149 0.9955 -0.0941 0.9923 -0.0032 0.1235 -0.001 -7.0E-4 0.0017 -0.544 -0.348 0.892 -0.194 -0.124 0.318 -0.182 -0.116 0.297 30 H 1 0.3338 -0.3048 0.892 0.1841 0.9492 0.2554 0.9245 -0.079 -0.373 -0.0021 -0.0012 0.0033 -0.278 -0.165 0.443 -0.099 -0.059 0.158 -0.093 -0.055 0.148 31 C 13 0.3085 -0.3599 0.8805 0.2191 0.9277 0.3024 0.9256 -0.0996 -0.365 -0.0037 -0.0013 0.005 -1.982 -0.694 2.676 -0.707 -0.248 0.955 -0.661 -0.232 0.893 32 H 1 0.4847 -0.3116 0.8173 0.3352 0.9292 0.1555 0.8079 -0.1986 -0.5548 -0.0015 -0.0011 0.0026 -0.784 -0.587 1.371 -0.28 -0.209 0.489 -0.261 -0.196 0.457 33 H 1 PT54304.700S 2024-07-18T21:41:10.000 -14.50300 -10.35818 -10.34808 -10.34791 -10.31896 -10.31859 -10.31513 -10.30144 -10.30112 -10.29873 -10.29165 -10.29076 -10.26201 -10.26137 -6.93574 -6.84867 -4.95741 -4.94338 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0.68757 0.70124 0.70581 0.71213 0.71798 0.72276 0.72982 0.73280 0.73781 0.74018 0.74321 0.75203 0.75710 0.75969 0.76656 0.77340 0.77508 0.78319 0.78420 0.78919 0.79154 0.79610 0.80181 0.80588 0.81445 0.83129 0.83530 0.83930 0.85319 0.85767 0.86594 0.87335 0.88112 0.89769 0.90825 0.92406 0.93422 0.99117 0.99997 1.00750 1.03583 1.04339 1.05984 1.08689 1.09908 1.10444 1.11344 1.12051 1.13189 1.15413 1.16901 1.17526 1.21741 1.23121 1.23743 1.24057 1.29322 1.30739 1.32255 1.33105 1.33367 1.34258 1.35498 1.37562 1.38707 1.40599 1.41237 1.42440 1.48080 1.51652 1.52318 1.54640 1.55372 1.61491 1.61870 1.63194 1.65953 1.66307 1.67179 1.69696 1.71447 1.73000 1.73587 1.74048 1.75300 1.76397 1.78638 1.80740 1.80950 1.82211 1.83296 1.83958 1.84096 1.84854 1.85604 1.86110 1.87654 1.89058 1.89544 1.90564 1.91216 1.91961 1.92800 1.93253 1.93689 1.94036 1.96774 1.98341 1.98810 1.99479 1.99893 2.01117 2.01939 2.03207 2.03585 2.05354 2.07368 2.07935 2.08494 2.09731 2.10265 2.13957 2.17435 2.18128 2.20624 2.21099 2.22298 2.23426 2.25102 2.25284 2.27013 2.27750 2.28721 2.29903 2.30941 2.32799 2.40322 2.40916 2.41329 2.43888 2.46274 2.46802 2.47340 2.48550 2.49313 2.52454 2.53387 2.54919 2.59612 2.59690 2.61565 2.62592 2.63340 2.66625 2.70601 2.71925 2.73917 2.74745 2.75092 2.78100 2.78823 2.79726 2.80760 2.81128 2.81267 2.81619 2.88543 2.92014 2.94074 2.94516 2.98409 2.99168 3.01697 3.02209 3.03474 3.04931 3.07284 3.13615 3.15184 3.16032 3.16154 3.23414 3.34188 3.43234 3.51916 3.71884 18.92080 19.07231 19.36252 56.70862 -14.50299 -10.35817 -10.34432 -10.34417 -10.32093 -10.32055 -10.30992 -10.30145 -10.30111 -10.29873 -10.29073 -10.28994 -10.26247 -10.26191 -6.93572 -6.84695 -4.95740 -4.94335 -4.94327 -1.99118 -1.98700 -1.98694 -1.97500 -1.97499 -1.06516 -0.92296 -0.91056 -0.89861 -0.86755 -0.78816 -0.78658 -0.77934 -0.76226 -0.73899 -0.73349 -0.69010 -0.64702 -0.62939 -0.59029 -0.58716 -0.57378 -0.57193 -0.55400 -0.54760 -0.53810 -0.53615 -0.52922 -0.51096 -0.48217 -0.48025 -0.46966 -0.46617 -0.45616 -0.45146 -0.45109 -0.43201 -0.43095 -0.41030 -0.40912 -0.38434 -0.37854 -0.37270 -0.35312 -0.31892 -0.31688 -0.28395 -0.01707 0.03147 0.04251 0.05375 0.12362 0.13914 0.15986 0.16211 0.16779 0.18190 0.18789 0.19039 0.19071 0.19285 0.19477 0.19806 0.20722 0.21241 0.21967 0.22063 0.22602 0.23844 0.24337 0.25516 0.26392 0.26712 0.27913 0.28396 0.28994 0.29546 0.29633 0.32184 0.33224 0.36062 0.36748 0.37250 0.38845 0.40586 0.41747 0.43044 0.43846 0.44399 0.45717 0.46050 0.46775 0.47651 0.48287 0.49997 0.50601 0.51801 0.52499 0.52824 0.53522 0.54522 0.54879 0.56335 0.56576 0.57387 0.58097 0.58746 0.59652 0.59944 0.61806 0.63603 0.64234 0.65472 0.66031 0.66818 0.67697 0.68060 0.69109 0.70254 0.70711 0.71487 0.71807 0.72534 0.73025 0.73388 0.73777 0.74288 0.74346 0.75404 0.75747 0.76197 0.76827 0.77440 0.77547 0.78399 0.78701 0.78924 0.79225 0.79778 0.80259 0.80645 0.81503 0.83240 0.83670 0.84066 0.85501 0.85921 0.86679 0.87413 0.88234 0.89909 0.90952 0.92543 0.93579 0.99343 1.00120 1.00851 1.03754 1.04727 1.06027 1.09006 1.10147 1.11214 1.11568 1.12729 1.13308 1.15913 1.16994 1.17541 1.21868 1.23217 1.23805 1.24180 1.29385 1.31112 1.32535 1.33529 1.34171 1.34730 1.36017 1.37678 1.38810 1.40900 1.41356 1.43125 1.48250 1.51738 1.54099 1.54643 1.55440 1.61492 1.61899 1.63256 1.66051 1.66320 1.67357 1.69887 1.71635 1.73227 1.73848 1.74209 1.75385 1.76411 1.78954 1.80937 1.81387 1.82357 1.83816 1.84061 1.84210 1.85223 1.85647 1.86318 1.88374 1.89082 1.89580 1.90579 1.91224 1.92011 1.92838 1.93296 1.94084 1.94264 1.97127 1.98456 1.99009 1.99575 2.00219 2.01327 2.02330 2.03536 2.03894 2.05664 2.07746 2.08610 2.08896 2.10088 2.10537 2.14035 2.17604 2.18351 2.20635 2.21395 2.22357 2.23431 2.25153 2.25295 2.27332 2.27992 2.28986 2.30080 2.31495 2.32802 2.40996 2.41236 2.41944 2.43904 2.46755 2.46972 2.47417 2.48940 2.49485 2.52912 2.53398 2.55426 2.59713 2.59879 2.61568 2.62600 2.63579 2.66623 2.70610 2.71935 2.74558 2.75110 2.75362 2.78319 2.78994 2.79756 2.80935 2.81232 2.81542 2.82475 2.88565 2.92099 2.94075 2.94517 2.98466 2.99389 3.01706 3.02236 3.03930 3.04955 3.07482 3.13623 3.15208 3.16246 3.16347 3.23571 3.34243 3.43459 3.52019 3.72115 18.92083 19.07236 19.36253 56.70863 2-A. -6.72072316e-01 -1.27157072e+00 1.28437630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7082 -3.2320 0.3265 3.6702 -119.2775 -111.6692 -112.6396 3.0913 1.7340 -1.2311 -4.7487 2.8595 1.8891 3.0913 1.7340 -1.2311 -128.9015 48.3016 -7.9715 -15.4341 19.9906 11.7383 -19.4773 11.7556 0.0595 -5.8571 -3703.1821 -2380.2369 -711.7737 -60.8607 37.9654 -23.5665 -31.8147 23.1979 -10.6846 -1020.2502 -710.2620 -522.1392 -14.4457 28.0058 -35.7320 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -882.968175 0.790328 0. 0.751165 6.701E-9 8.665E-6 -4.3485447,2.5378178,1.8107269,-1.5687458,-0.3704686,-0.5896254 C01 [X(C13H18B1I1N1)] -0.5023282 1.3402172 -0.1911906 0.000010699 -0.000019234 -0.000007554 -0.000006309 0.000013813 -0.000016866 -0.000001854 -0.000004343 0.000010133 -0.000014708 -0.000001157 0.000001393 0.000045712 0.000023559 -0.000014166 -0.000011656 -0.000004425 0.000039570 0.000000951 -0.000000413 0.000003469 0.000001954 0.000005357 0.000005255 -0.000004167 -0.000004108 0.000003225 0.000006739 -0.000000266 0.000002038 -0.000021822 -0.000000477 -0.000005045 -0.000000015 -0.000004520 -0.000000737 -0.000000945 -0.000002902 -0.000001832 0.000000527 -0.000001827 -0.000005161 -0.000001684 0.000002245 -0.000001681 0.000000881 0.000001363 0.000002472 -0.000000587 0.000003453 -0.000001012 0.000000194 -0.000000472 -0.000003047 -0.000001022 0.000000810 -0.000004097 -0.000000980 -0.000010824 -0.000012063 0.000000544 0.000002569 0.000000716 -0.000002602 -0.000012170 -0.000005185 -0.000002525 0.000001874 0.000001252 0.000000636 0.000000949 -0.000000386 0.000000061 0.000000211 0.000000030 0.000001509 0.000000758 0.000000628 -0.000001755 0.000006214 0.000001811 0.000000303 -0.000001054 0.000001053 0.000002058 -0.000000774 0.000000769 0.000000493 -0.000001256 0.000001868 -0.000010663 0.000006657 0.000008042 -0.000000189 -0.000002227 -0.000007530 0.000005572 -0.000000147 -0.000001964 0.000004648 0.000002764 0.000004602 307.86126999999993 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;23,27,31,22,21/E:(2,3)(4,5)(6,7)(8,9);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;/rA:34nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBICCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;/rC:1.4587,1.3704,1.2797;1.2056,2.7171,1.2861;1.2707,3.4702,.0977;1.6034,2.7779,-1.0832;1.8513,1.431,-1.0605;1.7959,.6863,.1149;1.0723,4.5416,.0919;1.403,.7612,2.1794;.9495,3.19,2.2358;1.6671,3.2994,-2.0396;2.1093,.87,-1.9564;2.0824,-1.6909,1.3739;2.3318,-1.6537,-1.1223;2.3473,-2.9161,.8717;1.945,-1.5095,2.4419;2.4909,-2.8943,-.6127;2.3942,-1.4474,-2.1928;2.4496,-3.8378,1.4522;2.6966,-3.8011,-1.1895;2.0383,-.7332,.1215;-1.5915,-1.1105,.8706;-2.6861,.7509,.3798;-4.1286,.3708,.066;-4.1917,-.311,-.794;-4.621,-.1059,.9255;-4.6899,1.2879,-.1837;-2.6018,1.6664,1.5957;-3.0692,1.2133,2.4816;-1.5592,1.9185,1.8356;-3.1363,2.6053,1.3692;-1.9975,1.3761,-.8277;-.9524,1.636,-.611;-2.0184,.7082,-1.7005;-2.5284,2.3062,-1.0955; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 96 C1[X(C13H18BIN)] 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 0 307.86126999999993 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;23,27,31,22,21/E:(2,3)(4,5)(6,7)(8,9);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;/rA:34nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBICCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;/rC:1.4587,1.3704,1.2797;1.2056,2.7171,1.2861;1.2707,3.4702,.0977;1.6034,2.7779,-1.0832;1.8513,1.431,-1.0605;1.7959,.6863,.1149;1.0723,4.5416,.0919;1.403,.7612,2.1794;.9495,3.19,2.2358;1.6671,3.2994,-2.0396;2.1093,.87,-1.9564;2.0823,-1.6909,1.3739;2.3318,-1.6537,-1.1223;2.3473,-2.9161,.8717;1.945,-1.5095,2.4419;2.4909,-2.8943,-.6127;2.3942,-1.4474,-2.1928;2.4496,-3.8378,1.4522;2.6966,-3.8011,-1.1895;2.0383,-.7332,.1215;-1.5915,-1.1105,.8706;-2.6861,.7509,.3798;-4.1286,.3708,.066;-4.1917,-.311,-.794;-4.621,-.1059,.9255;-4.6899,1.2879,-.1837;-2.6018,1.6664,1.5957;-3.0692,1.2133,2.4816;-1.5592,1.9185,1.8356;-3.1363,2.6053,1.3692;-1.9975,1.3761,-.8277;-.9524,1.636,-.611;-2.0184,.7082,-1.7005;-2.5284,2.3062,-1.0955; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 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 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 5 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "26_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 1 2 2 3 3 4 4 5 5 5 6 6 12 12 12 13 13 13 14 14 16 21 22 22 22 23 23 23 27 27 27 31 31 31 2 6 8 32 3 9 4 7 5 10 6 11 33 20 32 14 15 20 16 17 20 16 18 19 22 23 27 31 24 25 26 28 29 30 32 33 34 1.3703 1.3923 1.088 3.0755 1.4084 1.0914 1.4088 1.0897 1.3697 1.0912 1.3925 1.0881 3.9883 1.44 2.9969 1.3504 1.0919 1.5773 1.3506 1.0919 1.5749 1.4915 1.094 1.0941 2.2145 1.5244 1.5243 1.5242 1.0993 1.0993 1.1038 1.0993 1.0992 1.1039 1.0985 1.0993 1.1039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 6 8 1 1 3 2 2 4 3 3 5 4 4 4 6 6 11 1 1 5 5 20 14 14 15 16 16 17 12 12 16 13 13 14 6 6 12 21 21 21 23 23 27 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 1 6 5 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 32 32 33 6 8 32 8 32 3 9 9 4 7 7 5 10 10 6 11 33 11 33 33 5 20 20 32 32 15 20 20 17 20 20 16 18 18 14 19 19 12 13 13 23 27 31 27 31 31 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 31 31 31 122.1083 122.4833 76.891 115.4068 121.1089 120.8658 118.2419 120.8921 117.0967 121.4539 121.4494 120.8016 120.9085 118.2897 122.1865 122.4267 89.9982 115.3862 89.9964 90.2614 116.9369 121.4202 121.6198 70.2787 117.8958 122.6266 105.136 132.2374 122.4574 105.1217 132.4096 112.0687 125.8342 122.0969 112.1853 125.771 122.0431 127.362 127.1495 105.4852 107.6858 107.5015 107.2808 111.4844 111.5121 111.1371 111.7163 111.7813 108.7007 108.4773 108.0059 108.0238 111.8267 111.3623 108.6902 108.7767 108.065 107.9924 111.7543 111.7877 108.6928 108.5709 107.8245 108.0677 147.8492 147.6951 75.1652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 6 8 8 32 32 2 2 8 8 2 8 1 1 9 9 2 2 7 7 3 3 3 10 10 10 4 4 4 11 11 11 33 33 33 4 6 11 1 1 5 5 32 32 5 20 15 15 20 20 14 14 15 15 17 17 20 20 16 16 17 17 12 12 18 18 21 21 21 27 27 27 31 31 31 21 21 21 23 23 23 31 31 31 21 21 21 23 23 23 27 27 27 22 22 33 33 34 34 22 32 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 2 2 2 2 2 2 6 6 6 6 32 32 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 33 33 33 20 20 20 20 20 20 32 32 14 14 14 14 20 20 20 20 16 16 16 16 20 20 20 20 16 16 16 16 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 3 9 3 9 3 9 5 20 5 20 31 31 4 7 4 7 5 10 5 10 6 11 33 6 11 33 1 20 32 1 20 32 1 20 32 31 31 31 12 13 12 13 12 13 31 31 16 18 16 18 6 13 6 13 14 19 14 19 6 12 6 12 13 19 13 19 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 1 6 1 6 1 6 5 5 5 0.3426 -179.8318 -179.1744 0.6512 -60.4486 119.3771 -0.7335 -179.0108 178.8154 0.5381 -118.8094 1.4237 0.0695 -179.9364 -179.7515 0.2426 -0.0598 179.7374 179.9462 -0.2567 -0.3627 179.9403 89.6319 179.835 0.138 -90.1704 0.744 179.0176 67.7356 -179.5391 -1.2655 -112.5476 -89.2515 89.0221 -22.26 -53.0642 69.1223 -175.4913 -5.1423 175.6108 176.6613 -2.5856 -100.3721 80.3809 124.2485 8.1187 -179.9708 0.1491 0.0091 -179.8711 -179.6941 -0.3169 0.283 179.6602 -179.4553 0.2496 -0.5424 179.1625 179.9053 0.5264 -1.3371 179.284 0.3677 -179.3498 -179.747 0.5355 -60.7864 60.9841 -179.8703 -178.4788 -56.7083 62.4373 56.6537 178.4241 -62.4303 -61.1849 60.7511 179.5975 56.6186 178.5547 -62.599 -178.3045 -56.3685 62.4779 -61.3505 60.573 179.7718 -179.035 -57.1115 62.0873 55.9037 177.8272 -62.974 12.7333 63.5782 -111.0222 -60.1773 132.125 -177.0301 -122.3709 1.3646 118.0614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00049 0.00086 0.00263 0.00340 0.00444 0.00496 0.00579 0.00601 0.00738 0.00954 0.01076 0.01263 0.01377 0.01523 0.01534 0.01662 0.01673 0.01800 0.01970 0.02000 0.02166 0.02265 0.02346 0.02943 0.03128 0.03700 0.03843 0.03866 0.04366 0.04383 0.04482 0.04559 0.04643 0.06563 0.07059 0.07750 0.08583 0.09151 0.09327 0.09533 0.10633 0.10714 0.10914 0.11588 0.11679 0.12022 0.12156 0.12489 0.12704 0.13739 0.13925 0.14598 0.15230 0.15688 0.15863 0.17339 0.17603 0.17777 0.18223 0.18699 0.19229 0.19768 0.20688 0.23955 0.28008 0.29552 0.29817 0.30030 0.30519 0.31897 0.32933 0.33268 0.33624 0.33631 0.33866 0.34730 0.34825 0.34859 0.34953 0.36030 0.36131 0.36528 0.36569 0.36616 0.36700 0.37007 0.37423 0.37598 0.37992 0.38359 0.42901 0.44753 0.50507 0.54803 0.57183 Angle between quadratic step and forces= 79.12 degrees. 1 2 0.00079134 0.00000089 0.00000046 0.00000017 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 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.58954 2.63107 2.05599 5.81178 2.66140 2.06242 2.66217 2.05920 2.58839 2.06203 2.63153 2.05615 7.53683 2.72121 5.66341 2.55188 2.06346 2.98062 2.55226 2.06347 2.97620 2.81862 2.06744 2.06762 4.18474 2.88065 2.88055 2.88030 2.07734 2.07742 2.08596 2.07747 2.07714 2.08601 2.07595 2.07739 2.08610 2.13119 2.13774 1.34200 2.01423 2.11375 2.10951 2.06371 2.10996 2.04372 2.11977 2.11969 2.10838 2.11025 2.06454 2.13256 2.13675 1.57076 2.01387 1.57073 1.57536 2.04093 2.11918 2.12267 1.22659 2.05767 2.14024 1.83497 2.30798 2.13728 1.83472 2.31098 1.95597 2.19622 2.13099 1.95800 2.19512 2.13005 2.22289 2.21918 1.84106 1.87947 1.87625 1.87240 1.94577 1.94625 1.93971 1.94982 1.95095 1.89719 1.89329 1.88506 1.88537 1.95174 1.94364 1.89700 1.89851 1.88609 1.88482 1.95048 1.95106 1.89705 1.89492 1.88189 1.88614 2.58045 2.57777 1.31188 0.00598 -3.13866 -3.12718 0.01137 -1.05503 2.08352 -0.01280 -3.12433 3.12092 0.00939 -2.07361 0.02485 0.00121 -3.14048 -3.13726 0.00423 -0.00104 3.13701 3.14065 -0.00448 -0.00633 3.14055 1.56437 3.13871 0.00241 -1.57377 0.01299 3.12445 1.18221 -3.13355 -0.02209 -1.96433 -1.55773 1.55373 -0.38851 -0.92615 1.20641 -3.06290 -0.08975 3.06499 3.08332 -0.04513 -1.75182 1.40291 2.16855 0.14170 -3.14108 0.00260 0.00016 -3.13934 -3.13625 -0.00553 0.00494 3.13566 -3.13209 0.00436 -0.00947 3.12698 3.13994 0.00919 -0.02334 3.12910 0.00642 -3.13024 -3.13718 0.00935 -1.06092 1.06437 -3.13933 -3.11504 -0.98975 1.08974 0.98879 3.11409 -1.08961 -1.06788 1.06031 3.13457 0.98818 3.11637 -1.09256 -3.11200 -0.98382 1.09044 -1.07077 1.05720 3.13761 -3.12475 -0.99678 1.08363 0.97570 3.10367 -1.09910 0.22224 1.10965 -1.93770 -1.05029 2.30602 -3.08976 -2.13578 0.02382 2.06056 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -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 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 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0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 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0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00008 -0.00001 0.00008 0.00023 0.00004 -0.00005 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00002 -0.00013 0.00001 -0.00021 -0.00028 -0.00003 0.00007 -0.00005 -0.00014 -0.00039 0.00005 -0.00000 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00003 0.00001 -0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00004 0.00001 0.00002 -0.00009 -0.00002 0.00005 -0.00052 0.00057 -0.00081 -0.00022 -0.00020 -0.00011 -0.00008 0.00016 0.00018 0.00037 0.00045 0.00027 0.00035 0.00220 0.00213 0.00001 0.00004 -0.00002 0.00002 0.00003 0.00012 -0.00000 0.00008 0.00013 -0.00061 -0.00019 0.00005 -0.00069 -0.00027 -0.00033 -0.00041 0.00012 0.00036 0.00028 0.00081 -0.00005 -0.00012 0.00040 0.00061 0.00062 0.00062 0.00004 0.00009 0.00012 0.00017 -0.00029 -0.00024 0.00243 0.00249 -0.00002 -0.00002 -0.00001 -0.00002 0.00008 0.00003 0.00008 0.00004 -0.00003 -0.00004 0.00004 0.00003 -0.00009 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00009 0.00010 0.00010 0.00007 0.00007 0.00007 0.00011 0.00012 0.00012 0.00006 0.00006 0.00006 0.00010 0.00010 0.00010 0.00007 0.00007 0.00007 0.00045 0.00037 0.00044 0.00041 0.00033 0.00040 0.00045 0.00037 0.00044 -0.00132 -0.00154 -0.00130 -0.00152 -0.00129 -0.00151 -0.00004 -0.00004 -0.00010 0.00003 -0.00005 0.00000 0.00188 -0.00005 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00008 -0.00000 0.00331 0.00003 0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00008 -0.00001 0.00008 0.00023 0.00004 -0.00005 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00002 -0.00013 0.00001 -0.00021 -0.00028 -0.00003 0.00007 -0.00005 -0.00014 -0.00039 0.00005 -0.00000 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00003 0.00001 -0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00004 0.00001 0.00002 -0.00009 -0.00002 0.00005 -0.00052 0.00057 -0.00081 -0.00022 -0.00020 -0.00011 -0.00008 0.00016 0.00018 0.00037 0.00045 0.00027 0.00035 0.00220 0.00213 0.00001 0.00004 -0.00002 0.00002 0.00003 0.00012 -0.00000 0.00008 0.00013 -0.00061 -0.00019 0.00005 -0.00069 -0.00027 -0.00033 -0.00041 0.00012 0.00036 0.00028 0.00081 -0.00005 -0.00012 0.00040 0.00061 0.00062 0.00062 0.00004 0.00009 0.00012 0.00017 -0.00029 -0.00024 0.00243 0.00249 -0.00002 -0.00002 -0.00001 -0.00002 0.00008 0.00003 0.00008 0.00004 -0.00003 -0.00004 0.00004 0.00003 -0.00009 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00009 0.00010 0.00010 0.00007 0.00007 0.00007 0.00011 0.00012 0.00012 0.00006 0.00006 0.00006 0.00010 0.00010 0.00010 0.00007 0.00007 0.00007 0.00045 0.00037 0.00044 0.00041 0.00033 0.00040 0.00045 0.00037 0.00044 -0.00132 -0.00154 -0.00130 -0.00152 -0.00129 -0.00151 -0.00004 -0.00004 -0.00010 2.58958 2.63103 2.05599 5.81366 2.66135 2.06243 2.66217 2.05920 2.58838 2.06203 2.63161 2.05615 7.54014 2.72124 5.66436 2.55188 2.06346 2.98061 2.55227 2.06347 2.97619 2.81862 2.06743 2.06762 4.18472 2.88064 2.88058 2.88030 2.07734 2.07742 2.08596 2.07747 2.07714 2.08600 2.07595 2.07740 2.08609 2.13119 2.13766 1.34200 2.01431 2.11398 2.10954 2.06366 2.10998 2.04371 2.11977 2.11971 2.10839 2.11028 2.06452 2.13257 2.13673 1.57063 2.01388 1.57053 1.57508 2.04091 2.11925 2.12262 1.22646 2.05728 2.14029 1.83497 2.30793 2.13731 1.83471 2.31097 1.95596 2.19623 2.13099 1.95801 2.19510 2.13006 2.22285 2.21921 1.84107 1.87950 1.87627 1.87240 1.94575 1.94626 1.93968 1.94982 1.95095 1.89717 1.89329 1.88506 1.88538 1.95174 1.94362 1.89700 1.89852 1.88609 1.88483 1.95052 1.95107 1.89707 1.89483 1.88187 1.88618 2.57994 2.57834 1.31107 0.00576 -3.13885 -3.12729 0.01128 -1.05487 2.08370 -0.01243 -3.12388 3.12118 0.00974 -2.07141 0.02698 0.00122 -3.14044 -3.13727 0.00425 -0.00101 3.13713 3.14065 -0.00440 -0.00620 3.13995 1.56418 3.13876 0.00172 -1.57405 0.01266 3.12404 1.18233 -3.13319 -0.02180 -1.96352 -1.55778 1.55360 -0.38811 -0.92554 1.20703 -3.06228 -0.08971 3.06507 3.08344 -0.04496 -1.75211 1.40267 2.17098 0.14418 -3.14110 0.00258 0.00015 -3.13936 -3.13618 -0.00550 0.00502 3.13570 -3.13212 0.00432 -0.00943 3.12701 3.13985 0.00914 -0.02335 3.12913 0.00640 -3.13026 -3.13719 0.00934 -1.06083 1.06447 -3.13923 -3.11498 -0.98967 1.08981 0.98891 3.11421 -1.08950 -1.06782 1.06037 3.13463 0.98828 3.11646 -1.09246 -3.11193 -0.98374 1.09052 -1.07032 1.05757 3.13805 -3.12434 -0.99646 1.08403 0.97615 3.10404 -1.09866 0.22091 1.10810 -1.93900 -1.05181 2.30472 -3.09127 -2.13581 0.02377 2.06046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.003313 0.000791 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.416991e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 343 A 326 A 326 568 343 67 66 1258.1033487654 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0279741986 0.000000 1.370328 0.000000 2.416908 1.408352 0.000000 2.754153 2.403223 1.408758 0.000000 2.373672 2.752725 2.415965 1.369717 0.000000 1.392304 2.417540 2.833055 2.418130 1.392545 0.000000 3.408333 2.184596 1.089681 2.184917 3.407502 3.922732 0.000000 1.087981 2.159370 3.419005 3.840823 3.338618 2.102864 4.331141 0.000000 2.117617 1.091386 2.180114 3.407808 3.843537 3.388681 2.537315 2.471481 0.000000 3.844754 3.407650 2.180480 1.091178 2.117420 3.389201 2.537809 4.930729 4.336559 0.000000 3.338570 3.839552 3.418116 2.158317 1.088070 2.102915 4.330333 4.197064 4.929686 2.470669 0.000000 3.125597 4.495239 5.378100 5.122178 3.965556 2.705189 6.442660 2.668861 5.084231 6.060280 4.201161 0.000000 3.959423 5.115917 5.372907 4.491174 3.122446 2.700595 6.437572 4.194664 6.053817 5.080911 2.667229 2.508922 0.000000 4.396632 5.762709 6.522487 6.066032 4.782949 3.722104 7.606024 4.015471 6.410877 6.897143 4.731763 1.350396 2.360126 0.000000 3.143341 4.443709 5.544922 5.560930 4.573971 3.202829 6.549740 2.349088 4.808154 6.579152 5.003335 1.091936 3.587998 2.146143 0.000000 4.778537 6.061817 6.519201 5.760420 4.395158 3.719264 7.602746 4.726700 6.892650 6.409040 4.015088 2.358351 1.350600 1.491549 3.397997 0.000000 4.568723 5.555033 5.539942 4.439510 3.140336 3.199348 6.544882 4.997585 6.573020 4.804542 2.346771 3.588555 1.091943 3.398606 4.656765 2.144622 0.000000 5.304466 6.674039 7.525368 7.135246 5.867843 4.762678 8.600139 4.772301 7.228758 7.983990 5.822173 2.179528 3.378217 1.094040 2.579831 2.270635 4.359227 0.000000 5.862861 7.130089 7.520687 6.669983 5.301436 4.759067 8.595380 5.816885 7.978691 7.224848 4.769898 3.376516 2.179189 2.270141 4.359220 1.094135 2.576410 2.653386 0.000000 2.470321 3.735548 4.272914 3.737349 2.472940 1.440002 5.362592 2.621378 4.587713 4.590118 2.625387 1.577274 1.574939 2.328877 2.448584 2.326876 2.447948 3.402775 3.400558 0.000000 3.952928 4.758903 5.456380 5.398520 4.694734 3.908132 6.296725 3.766061 5.178283 6.207605 5.060649 3.753298 4.433821 4.332948 3.890308 4.695490 5.038169 4.909909 5.465367 3.725417 0.000000 4.286321 4.453381 4.809397 4.964749 4.808794 4.490236 5.345851 4.467606 4.755113 5.594502 5.335551 5.448731 5.763472 6.246946 5.550483 6.408860 6.104090 6.970092 7.221920 4.958722 2.214470 0.000000 5.804265 5.953751 6.225695 6.322187 6.176678 5.933033 6.666750 5.934436 6.200180 6.826398 6.576535 6.673614 6.873669 7.306896 6.787351 7.412075 7.138246 7.931422 8.097147 6.265154 3.046085 1.524373 0.000000 6.249290 6.528913 6.702982 6.573240 6.294643 6.137691 7.214033 6.425832 6.918650 6.993663 6.515268 6.779942 6.668330 7.233272 7.040282 7.166796 6.828019 7.848017 7.732107 6.311011 3.189224 2.184535 1.099280 0.000000 6.266379 6.484535 6.941630 7.148040 6.942367 6.516200 7.396537 6.213959 6.603821 7.741326 7.386148 6.902777 7.411516 7.513840 6.883407 7.792292 7.793332 8.012405 8.466052 6.736920 3.192218 2.185374 1.099322 1.784074 0.000000 6.320852 6.241775 6.353764 6.529513 6.601206 6.520443 6.623123 6.556336 6.424508 6.921098 7.038931 7.560617 7.670606 8.265014 7.664220 8.320956 7.855093 8.939939 9.026036 7.031810 4.057610 2.149696 1.103844 1.782433 1.782669 0.000000 4.083518 3.961886 4.527061 5.108426 5.190458 4.742691 4.901821 4.147182 3.917009 5.840026 5.953709 5.767332 6.538432 6.783630 5.610280 7.184186 7.000594 7.472237 8.106982 5.427884 3.042649 1.524323 2.519787 3.485409 2.769000 2.769390 0.000000 4.687265 4.686624 5.441602 6.081847 6.066676 5.435767 5.825836 4.505135 4.485224 6.872078 6.828665 6.016595 7.097765 6.998724 5.705809 7.573721 7.666647 7.551871 8.477283 5.953578 3.190470 2.185915 2.769013 3.783276 2.563257 3.120337 1.099348 0.000000 3.117203 2.929833 3.665551 4.388615 4.500689 3.966814 4.104390 3.198834 2.840837 5.228083 5.379268 5.147997 6.053882 6.289961 4.939397 6.749843 6.571619 7.025187 7.744414 4.786598 3.179180 2.180000 3.482577 4.337634 3.781707 3.778409 1.099177 1.787362 0.000000 4.758824 4.344095 4.667564 5.339351 5.670812 5.438932 4.805514 4.966138 4.217341 5.930784 6.448828 6.759549 7.365230 7.797669 6.625763 8.114101 7.726468 8.527806 9.033867 6.283187 4.054930 2.149535 2.770569 3.781295 3.122880 2.561443 1.103868 1.783176 1.782217 0.000000 4.047979 4.065226 3.990312 3.872534 3.856172 3.969113 4.504427 4.580860 4.621637 4.312395 4.289065 5.558664 5.292373 6.339463 5.878724 6.199030 5.396524 7.222191 6.997742 4.651608 3.038471 1.524187 2.520090 2.768014 3.486117 2.769757 2.514421 3.482339 2.753048 2.763015 0.000000 3.075461 3.069947 2.967905 2.838763 2.846802 2.996945 3.610539 3.754962 3.759801 3.415987 3.430836 4.921162 4.676446 5.814507 5.254391 5.690302 4.817533 6.767086 6.573520 3.885039 3.185457 2.184284 3.485332 3.783852 4.342170 3.777968 2.755257 3.771507 2.536537 3.103310 1.098545 0.000000 4.627163 4.832208 4.656288 4.216924 3.988317 4.224353 5.240349 5.173308 5.519290 4.518015 4.138860 5.658989 4.983692 6.229915 6.147013 5.873225 4.935580 7.111210 6.544134 4.674836 3.178124 2.185280 2.772571 2.565822 3.785777 3.126270 3.481911 4.341634 3.765625 3.777870 1.099307 1.784513 0.000000 4.734368 4.447894 4.148761 4.158684 4.466428 4.773752 4.401443 5.344947 4.896359 4.413645 4.930783 6.582853 6.269215 7.410497 6.861721 7.243712 6.286931 8.307871 8.037912 5.619035 4.051804 2.149486 2.766784 3.115563 3.779095 2.557364 2.767180 3.779251 3.111415 2.556144 1.103917 1.779847 1.783212 0.000000 C13H18BIN(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 0 307.86126999999993 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;23,27,31,22,21/E:(2,3)(4,5)(6,7)(8,9);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;/rA:34nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBICCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;/rC:1.341,-1.4977,-1.2636;.8854,-2.7859,-1.3676;.9927,-3.6799,-.2847;1.583,-3.1891,.8965;2.0296,-1.8964,.9727;1.9323,-1.0136,-.0998;.6347,-4.7065,-.3572;1.2595,-.7816,-2.0786;.4348,-3.0998,-2.3108;1.6934,-3.827,1.7749;2.4885,-1.4897,1.8715;2.4093,1.4371,-1.1414;2.9823,1.062,1.2723;2.9242,2.5438,-.5638;2.1038,1.4078,-2.1893;3.2603,2.3217,.8723;3.1551,.7202,2.2949;3.0882,3.5064,-1.0571;3.6783,3.1145,1.5;2.3868,.3491,.0004;-1.2091,1.3107,-.1522;-2.501,-.4282,.3074;-3.8127,.1057,.8714;-3.6545,.6797,1.7954;-4.3367,.7468,.1483;-4.4697,-.749,1.1089;-2.7221,-1.1915,-.9934;-3.2287,-.5739,-1.7487;-1.7722,-1.5535,-1.4116;-3.3592,-2.0685,-.7849;-1.7611,-1.2846,1.3283;-.8069,-1.6575,.9318;-1.562,-.7315,2.2572;-2.3879,-2.1584,1.5778; 0.4267632 0.3247971 0.2171820 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 342 342 342 342 342 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -882.968174955056 -882.968174955 1 0.7903 6.917290228358e+02 -4.500194009420e+03 1.667421437063e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572620046 LenY= 1572501956 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7903 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.45D-14 1.00D-09 XBig12= 3.04D+02 1.01D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.45D-14 1.00D-09 XBig12= 2.86D+01 1.10D+00. 102 vectors produced by pass 2 Test12= 3.45D-14 1.00D-09 XBig12= 1.06D+00 1.48D-01. 102 vectors produced by pass 3 Test12= 3.45D-14 1.00D-09 XBig12= 1.78D-02 1.90D-02. 102 vectors produced by pass 4 Test12= 3.45D-14 1.00D-09 XBig12= 1.61D-04 1.20D-03. 102 vectors produced by pass 5 Test12= 3.45D-14 1.00D-09 XBig12= 1.50D-06 1.31D-04. 102 vectors produced by pass 6 Test12= 3.45D-14 1.00D-09 XBig12= 1.31D-08 8.96D-06. 58 vectors produced by pass 7 Test12= 3.45D-14 1.00D-09 XBig12= 1.10D-10 8.40D-07. 14 vectors produced by pass 8 Test12= 3.45D-14 1.00D-09 XBig12= 9.36D-13 7.36D-08. 3 vectors produced by pass 9 Test12= 3.45D-14 1.00D-09 XBig12= 8.84D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 789 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.776 67.235 304.466 13.675 1.118 156.710 177.627 57.925 298.572 14.558 -3.753 191.338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C C H C H H H B I C C H H H C H H H C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.05567 -0.04731 0.07951 -0.04716 0.05575 -0.03059 -0.00658 -0.00477 0.00189 0.00188 -0.00476 -0.01717 -0.01833 0.00934 0.00017 0.01112 0.00027 -0.00127 -0.00138 0.03234 0.00000 0.00022 -0.00011 0.00001 0.00001 0.00006 -0.00003 -0.00001 -0.00002 -0.00000 0.00034 0.00002 0.00003 0.00004 62.58808 -53.18924 89.38308 -53.02162 62.67671 -9.88429 -29.40650 -21.33464 8.45964 8.39370 -21.26414 -19.30642 -20.61150 10.50527 0.76108 12.49878 1.19765 -5.69810 -6.17476 46.38762 0.00329 0.24314 -0.12704 0.03398 0.06565 0.24622 -0.03109 -0.04217 -0.08442 -0.00374 0.38366 0.10830 0.15416 0.20051 22.33298 -18.97924 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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) 0 2-A -882.968175 0.790328 0. 0.751165 4.092E-9 8.67E-6 0.2830388 0.3008181 -882.6673568 -882.6664127 -882.7353055 -4.3485499,2.5378277,1.8107222,-1.5687382,-0.370466,-0.5896268 C01 [X(C13H18B1I1N1)] -0.5023282 1.3402186 -0.1911891 -0.1270235 0.2579173 -0.0476133 0.127315 -0.8665551 0.0506149 0.1528548 -0.8286802 0.0654495 -0.1064956 -0.1054843 -0.0421147 -0.1528611 0.8683246 -0.029648 0.055175 -0.4146715 0.139838 -0.2082566 0.1299258 0.0043333 0.1480169 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AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;23,27,31,22,21/E:(2,3)(4,5)(6,7)(8,9);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;/rA:34nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBICCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;/rC:1.4587,1.3704,1.2797;1.2056,2.7171,1.2861;1.2707,3.4702,.0977;1.6034,2.7779,-1.0832;1.8513,1.431,-1.0605;1.7959,.6863,.1149;1.0723,4.5416,.0919;1.403,.7612,2.1794;.9495,3.19,2.2358;1.6671,3.2994,-2.0396;2.1093,.87,-1.9564;2.0824,-1.6909,1.3739;2.3318,-1.6537,-1.1223;2.3473,-2.9161,.8717;1.945,-1.5095,2.4419;2.4909,-2.8943,-.6127;2.3942,-1.4474,-2.1928;2.4496,-3.8378,1.4522;2.6966,-3.8011,-1.1895;2.0383,-.7332,.1215;-1.5915,-1.1105,.8706;-2.6861,.7509,.3798;-4.1286,.3708,.066;-4.1917,-.311,-.794;-4.621,-.1059,.9255;-4.6899,1.2879,-.1837;-2.6018,1.6664,1.5957;-3.0692,1.2133,2.4816;-1.5592,1.9185,1.8356;-3.1363,2.6053,1.3692;-1.9975,1.3761,-.8277;-.9524,1.636,-.611;-2.0184,.7082,-1.7005;-2.5284,2.3062,-1.0955; Gaussian 16 18-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C13H18BIN)] 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 0 307.86126999999993 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;23,27,31,22,21/E:(2,3)(4,5)(6,7)(8,9);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;/rA:34nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBICCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;/rC:1.4587,1.3704,1.2797;1.2056,2.7171,1.2861;1.2707,3.4702,.0977;1.6034,2.7779,-1.0832;1.8513,1.431,-1.0605;1.7959,.6863,.1149;1.0723,4.5416,.0919;1.403,.7612,2.1794;.9495,3.19,2.2358;1.6671,3.2994,-2.0396;2.1093,.87,-1.9564;2.0823,-1.6909,1.3739;2.3318,-1.6537,-1.1223;2.3473,-2.9161,.8717;1.945,-1.5095,2.4419;2.4909,-2.8943,-.6127;2.3942,-1.4474,-2.1928;2.4496,-3.8378,1.4522;2.6966,-3.8011,-1.1895;2.0383,-.7332,.1215;-1.5915,-1.1105,.8706;-2.6861,.7509,.3798;-4.1286,.3708,.066;-4.1917,-.311,-.794;-4.621,-.1059,.9255;-4.6899,1.2879,-.1837;-2.6018,1.6664,1.5957;-3.0692,1.2133,2.4816;-1.5592,1.9185,1.8356;-3.1363,2.6053,1.3692;-1.9975,1.3761,-.8277;-.9524,1.636,-.611;-2.0184,.7082,-1.7005;-2.5284,2.3062,-1.0955; chk=26_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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 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 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 5 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "26_tBuI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 869 A 767 A 767 1180 869 67 66 1258.1033487654 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0279741986 0.000000 1.370328 0.000000 2.416908 1.408352 0.000000 2.754153 2.403223 1.408758 0.000000 2.373672 2.752725 2.415965 1.369717 0.000000 1.392304 2.417540 2.833055 2.418130 1.392545 0.000000 3.408333 2.184596 1.089681 2.184917 3.407502 3.922732 0.000000 1.087981 2.159370 3.419005 3.840823 3.338618 2.102864 4.331141 0.000000 2.117617 1.091386 2.180114 3.407808 3.843537 3.388681 2.537315 2.471481 0.000000 3.844754 3.407650 2.180480 1.091178 2.117420 3.389201 2.537809 4.930729 4.336559 0.000000 3.338570 3.839552 3.418116 2.158317 1.088070 2.102915 4.330333 4.197064 4.929686 2.470669 0.000000 3.125597 4.495239 5.378100 5.122178 3.965556 2.705189 6.442660 2.668861 5.084231 6.060280 4.201161 0.000000 3.959423 5.115917 5.372907 4.491174 3.122446 2.700595 6.437572 4.194664 6.053817 5.080911 2.667229 2.508922 0.000000 4.396632 5.762709 6.522487 6.066032 4.782949 3.722104 7.606024 4.015471 6.410877 6.897143 4.731763 1.350396 2.360126 0.000000 3.143341 4.443709 5.544922 5.560930 4.573971 3.202829 6.549740 2.349088 4.808154 6.579152 5.003335 1.091936 3.587998 2.146143 0.000000 4.778537 6.061817 6.519201 5.760420 4.395158 3.719264 7.602746 4.726700 6.892650 6.409040 4.015088 2.358351 1.350600 1.491549 3.397997 0.000000 4.568723 5.555033 5.539942 4.439510 3.140336 3.199348 6.544882 4.997585 6.573020 4.804542 2.346771 3.588555 1.091943 3.398606 4.656765 2.144622 0.000000 5.304466 6.674039 7.525368 7.135246 5.867843 4.762678 8.600139 4.772301 7.228758 7.983990 5.822173 2.179528 3.378217 1.094040 2.579831 2.270635 4.359227 0.000000 5.862861 7.130089 7.520687 6.669983 5.301436 4.759067 8.595380 5.816885 7.978691 7.224848 4.769898 3.376516 2.179189 2.270141 4.359220 1.094135 2.576410 2.653386 0.000000 2.470321 3.735548 4.272914 3.737349 2.472940 1.440002 5.362592 2.621378 4.587713 4.590118 2.625387 1.577274 1.574939 2.328877 2.448584 2.326876 2.447948 3.402775 3.400558 0.000000 3.952928 4.758903 5.456380 5.398520 4.694734 3.908132 6.296725 3.766061 5.178283 6.207605 5.060649 3.753298 4.433821 4.332948 3.890308 4.695490 5.038169 4.909909 5.465367 3.725417 0.000000 4.286321 4.453381 4.809397 4.964749 4.808794 4.490236 5.345851 4.467606 4.755113 5.594502 5.335551 5.448731 5.763472 6.246946 5.550483 6.408860 6.104090 6.970092 7.221920 4.958722 2.214470 0.000000 5.804265 5.953751 6.225695 6.322187 6.176678 5.933033 6.666750 5.934436 6.200180 6.826398 6.576535 6.673614 6.873669 7.306896 6.787351 7.412075 7.138246 7.931422 8.097147 6.265154 3.046085 1.524373 0.000000 6.249290 6.528913 6.702982 6.573240 6.294643 6.137691 7.214033 6.425832 6.918650 6.993663 6.515268 6.779942 6.668330 7.233272 7.040282 7.166796 6.828019 7.848017 7.732107 6.311011 3.189224 2.184535 1.099280 0.000000 6.266379 6.484535 6.941630 7.148040 6.942367 6.516200 7.396537 6.213959 6.603821 7.741326 7.386148 6.902777 7.411516 7.513840 6.883407 7.792292 7.793332 8.012405 8.466052 6.736920 3.192218 2.185374 1.099322 1.784074 0.000000 6.320852 6.241775 6.353764 6.529513 6.601206 6.520443 6.623123 6.556336 6.424508 6.921098 7.038931 7.560617 7.670606 8.265014 7.664220 8.320956 7.855093 8.939939 9.026036 7.031810 4.057610 2.149696 1.103844 1.782433 1.782669 0.000000 4.083518 3.961886 4.527061 5.108426 5.190458 4.742691 4.901821 4.147182 3.917009 5.840026 5.953709 5.767332 6.538432 6.783630 5.610280 7.184186 7.000594 7.472237 8.106982 5.427884 3.042649 1.524323 2.519787 3.485409 2.769000 2.769390 0.000000 4.687265 4.686624 5.441602 6.081847 6.066676 5.435767 5.825836 4.505135 4.485224 6.872078 6.828665 6.016595 7.097765 6.998724 5.705809 7.573721 7.666647 7.551871 8.477283 5.953578 3.190470 2.185915 2.769013 3.783276 2.563257 3.120337 1.099348 0.000000 3.117203 2.929833 3.665551 4.388615 4.500689 3.966814 4.104390 3.198834 2.840837 5.228083 5.379268 5.147997 6.053882 6.289961 4.939397 6.749843 6.571619 7.025187 7.744414 4.786598 3.179180 2.180000 3.482577 4.337634 3.781707 3.778409 1.099177 1.787362 0.000000 4.758824 4.344095 4.667564 5.339351 5.670812 5.438932 4.805514 4.966138 4.217341 5.930784 6.448828 6.759549 7.365230 7.797669 6.625763 8.114101 7.726468 8.527806 9.033867 6.283187 4.054930 2.149535 2.770569 3.781295 3.122880 2.561443 1.103868 1.783176 1.782217 0.000000 4.047979 4.065226 3.990312 3.872534 3.856172 3.969113 4.504427 4.580860 4.621637 4.312395 4.289065 5.558664 5.292373 6.339463 5.878724 6.199030 5.396524 7.222191 6.997742 4.651608 3.038471 1.524187 2.520090 2.768014 3.486117 2.769757 2.514421 3.482339 2.753048 2.763015 0.000000 3.075461 3.069947 2.967905 2.838763 2.846802 2.996945 3.610539 3.754962 3.759801 3.415987 3.430836 4.921162 4.676446 5.814507 5.254391 5.690302 4.817533 6.767086 6.573520 3.885039 3.185457 2.184284 3.485332 3.783852 4.342170 3.777968 2.755257 3.771507 2.536537 3.103310 1.098545 0.000000 4.627163 4.832208 4.656288 4.216924 3.988317 4.224353 5.240349 5.173308 5.519290 4.518015 4.138860 5.658989 4.983692 6.229915 6.147013 5.873225 4.935580 7.111210 6.544134 4.674836 3.178124 2.185280 2.772571 2.565822 3.785777 3.126270 3.481911 4.341634 3.765625 3.777870 1.099307 1.784513 0.000000 4.734368 4.447894 4.148761 4.158684 4.466428 4.773752 4.401443 5.344947 4.896359 4.413645 4.930783 6.582853 6.269215 7.410497 6.861721 7.243712 6.286931 8.307871 8.037912 5.619035 4.051804 2.149486 2.766784 3.115563 3.779095 2.557364 2.767180 3.779251 3.111415 2.556144 1.103917 1.779847 1.783212 0.000000 C13H18BIN(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 0 307.86126999999993 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;23,27,31,22,21/E:(2,3)(4,5)(6,7)(8,9);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;/rA:34nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBICCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;/rC:1.341,-1.4977,-1.2636;.8854,-2.7859,-1.3676;.9927,-3.6799,-.2847;1.583,-3.1891,.8965;2.0296,-1.8964,.9727;1.9323,-1.0136,-.0998;.6347,-4.7065,-.3572;1.2595,-.7816,-2.0786;.4348,-3.0998,-2.3108;1.6934,-3.827,1.7749;2.4885,-1.4897,1.8715;2.4093,1.4371,-1.1414;2.9823,1.062,1.2723;2.9242,2.5438,-.5638;2.1038,1.4078,-2.1893;3.2603,2.3217,.8723;3.1551,.7202,2.2949;3.0882,3.5064,-1.0571;3.6783,3.1145,1.5;2.3868,.3491,.0004;-1.2091,1.3107,-.1522;-2.501,-.4282,.3074;-3.8127,.1057,.8714;-3.6545,.6797,1.7954;-4.3367,.7468,.1483;-4.4697,-.749,1.1089;-2.7221,-1.1915,-.9934;-3.2287,-.5739,-1.7487;-1.7722,-1.5535,-1.4116;-3.3592,-2.0685,-.7849;-1.7611,-1.2846,1.3283;-.8069,-1.6575,.9318;-1.562,-.7315,2.2572;-2.3879,-2.1584,1.5778; 0.4267632 0.3247971 0.2171820 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= 853 853 853 853 853 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -883.304594343319 -883.377178098416 -0.072583755098 -883.602057034141 -0.224878935725 -883.602565416447 -0.000508382305 -883.602631850733 -0.000066434286 -883.602642765851 -0.000010915118 -883.602643198272 -0.000000432421 -883.602643306715 -0.000000108444 -883.602643359470 -0.000000052754 -883.602643390134 -0.000000030665 -883.602643406228 -0.000000016094 -883.602643409183 -0.000000002956 -883.602643409688 -0.000000000504 -883.602643409850 -0.000000000162 -883.602643409944 -0.000000000094 -883.602643410027 -0.000000000084 -883.602643410080 -0.000000000053 -883.602643410092 -0.000000000012 -883.602643410 18 0.7889 6.958335466348e+02 -4.505552407103e+03 1.668040842491e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571334978 LenY= 1570578948 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C C H C H H H B I C C H H H C H H H C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.01874 -0.02558 0.02844 -0.02549 0.01872 -0.02344 -0.00650 -0.00468 0.00182 0.00179 -0.00464 -0.01098 -0.01128 0.00163 0.00014 0.00227 0.00022 -0.00126 -0.00135 0.00986 0.00001 0.00007 -0.00008 0.00001 0.00002 0.00006 -0.00005 -0.00001 -0.00004 -0.00000 0.00019 0.00000 0.00003 0.00004 21.06633 -28.75675 31.97094 -28.65155 21.04237 -7.57267 -29.06003 -20.92606 8.12545 8.00634 -20.71948 -12.34675 -12.68477 1.83220 0.64535 2.55292 1.00266 -5.63733 -6.05090 14.14681 0.00871 0.08414 -0.09179 0.03842 0.07489 0.26933 -0.05827 -0.04061 -0.15715 -0.01093 0.21392 0.01513 0.12279 0.16907 7.51699 -10.26112 11.40802 -10.22359 7.50844 -2.70212 -10.36934 -7.46694 2.89936 2.85686 -7.39323 -4.40563 -4.52624 0.65377 0.23028 0.91095 0.35777 -2.01154 -2.15911 5.04793 0.00311 0.03002 -0.03275 0.01371 0.02672 0.09611 -0.02079 -0.01449 -0.05608 -0.00390 0.07633 0.00540 0.04381 0.06033 7.02697 -9.59222 10.66436 -9.55713 7.01898 -2.52597 -9.69338 -6.98018 2.71036 2.67063 -6.91127 -4.11843 -4.23118 0.61116 0.21526 0.85156 0.33445 -1.88041 -2.01836 4.71887 0.00290 0.02807 -0.03062 0.01282 0.02498 0.08984 -0.01944 -0.01355 -0.05242 -0.00365 0.07136 0.00505 0.04096 0.05640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.242136 -0.104228 0.346193 -0.101340 0.250001 0.061780 0.002267 -0.005626 -0.004981 -0.003290 0.001296 -0.015059 -0.022215 0.064917 -0.002767 0.071849 -0.001927 -0.001777 0.000294 0.111305 0.001649 0.001845 0.000857 0.000684 0.000754 0.000826 0.002400 0.001253 0.003564 0.001632 0.002528 0.003815 0.001180 0.001621 -0.129810 0.061081 -0.174820 0.056275 -0.133872 -0.035172 0.027222 -0.001262 0.006882 0.004210 -0.013160 0.006506 0.011695 -0.029522 0.002355 -0.033894 0.000978 0.003998 0.000159 -0.049352 0.000121 -0.000320 -0.000309 -0.000300 -0.000264 -0.000373 -0.001051 -0.000599 -0.001710 -0.000645 -0.001237 -0.001534 -0.000974 -0.000860 -0.112326 0.043147 -0.171373 0.045064 -0.116129 -0.026608 -0.029489 0.006888 -0.001901 -0.000919 0.011865 0.008553 0.010520 -0.035395 0.000412 -0.037955 0.000949 -0.002220 -0.000453 -0.061954 -0.001770 -0.001525 -0.000548 -0.000384 -0.000490 -0.000452 -0.001350 -0.000654 -0.001854 -0.000988 -0.001291 -0.002281 -0.000206 -0.000761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.139059 0.058609 -0.188681 0.060334 -0.134673 -0.035930 0.010941 -0.006642 0.002752 0.004544 0.001612 0.010359 0.009981 -0.032992 0.000900 -0.035357 0.002033 -0.000088 0.002332 -0.054622 -0.002611 -0.000371 -0.000343 -0.000406 -0.000381 -0.000180 -0.000518 -0.000388 0.000319 -0.000019 -0.000219 -0.000356 -0.000546 -0.000035 -0.160524 0.061117 -0.217568 0.064758 -0.152270 -0.041649 -0.009141 -0.002998 0.000187 0.003045 0.009515 0.006378 0.007785 -0.030896 -0.000033 -0.031614 0.002080 -0.002096 0.002374 -0.053474 0.000557 -0.000529 -0.000290 -0.000451 -0.000074 -0.000286 0.000228 0.000642 0.001515 0.000320 -0.001735 -0.002709 -0.001766 -0.001390 0.049238 -0.027036 0.071720 -0.012736 0.051620 0.013368 0.007437 -0.019178 -0.003671 0.003600 0.014510 -0.000660 -0.003785 0.007282 -0.003235 0.012674 0.002777 -0.005978 0.006889 0.017229 -0.000005 -0.000028 0.000023 0.000157 0.000022 0.000049 -0.000050 -0.000164 -0.000404 -0.000035 0.000361 0.000957 0.000502 0.000133 0.4425 0.7167 0.5391 0.0863 -0.6324 0.7698 0.8926 -0.2941 -0.3417 -0.1786 -0.1708 0.3494 -23.971 -22.916 46.887 -8.554 -8.177 16.73 -7.996 -7.644 15.64 1 C 13 0.8957 -0.2964 -0.3314 0.4124 0.2754 0.8684 0.1662 0.9145 -0.3689 -0.1462 0.0636 0.0826 -19.623 8.534 11.089 -7.002 3.045 3.957 -6.546 2.847 3.699 2 C 13 0.2898 -0.1687 0.9421 0.3302 0.9415 0.067 0.8983 -0.2917 -0.3286 -0.2512 -0.2359 0.487 -33.702 -31.655 65.357 -12.026 -11.295 23.321 -11.242 -10.559 21.801 3 C 13 0.8991 -0.2911 -0.3269 0.1094 -0.5737 0.8117 0.4238 0.7656 0.484 -0.1444 0.0628 0.0816 -19.379 8.426 10.953 -6.915 3.007 3.908 -6.464 2.811 3.653 4 C 13 0.1286 0.894 -0.4292 0.4155 0.3444 0.8419 0.9005 -0.2866 -0.3272 -0.178 -0.1702 0.3482 -23.889 -22.834 46.724 -8.524 -8.148 16.672 -7.969 -7.617 15.585 5 C 13 0.3396 0.9373 0.0789 0.306 -0.1894 0.933 0.8894 -0.2927 -0.3511 -0.0471 -0.043 0.09 -1.815 -1.658 3.473 -0.648 -0.591 1.239 -0.605 -0.553 1.158 6 N 14 0.2909 -0.1674 0.942 0.8977 -0.2929 -0.3292 0.331 0.9414 0.0651 -0.0336 0.0021 0.0316 -17.945 1.094 16.852 -6.403 0.39 6.013 -5.986 0.365 5.621 7 H 1 0.4368 0.7108 0.5513 0.8969 -0.2975 -0.3272 0.0686 -0.6374 0.7675 -0.0202 -0.0023 0.0225 -10.786 -1.243 12.03 -3.849 -0.444 4.293 -3.598 -0.415 4.013 8 H 1 0.9103 -0.2829 -0.3023 0.3714 0.2353 0.8982 0.1829 0.9299 -0.3192 -0.0059 -0.0028 0.0087 -3.147 -1.486 4.633 -1.123 -0.53 1.653 -1.05 -0.496 1.545 9 H 1 0.8955 -0.2795 -0.3465 0.1541 -0.5357 0.8303 0.4176 0.7968 0.4366 -0.0059 -0.0027 0.0086 -3.141 -1.428 4.569 -1.121 -0.51 1.63 -1.048 -0.476 1.524 10 H 1 0.1291 0.8881 -0.4411 0.9061 -0.2863 -0.3114 0.4028 0.3595 0.8417 -0.0201 -0.0025 0.0226 -10.742 -1.325 12.067 -3.833 -0.473 4.306 -3.583 -0.442 4.025 11 H 1 0.9117 -0.3543 -0.2079 -0.0736 -0.6388 0.7659 0.4042 0.683 0.6085 -0.0205 0.0085 0.012 -2.756 1.139 1.617 -0.983 0.407 0.577 -0.919 0.38 0.539 12 C 13 0.9384 -0.2647 -0.2222 0.3188 0.415 0.8522 0.1333 0.8705 -0.4738 -0.0269 0.0116 0.0153 -3.606 1.555 2.051 -1.287 0.555 0.732 -1.203 0.519 0.684 13 C 13 0.3458 0.3268 0.8796 0.1672 0.9009 -0.4004 0.9233 -0.2855 -0.2569 -0.0448 -0.0389 0.0837 -6.017 -5.217 11.234 -2.147 -1.862 4.009 -2.007 -1.74 3.747 14 C 13 0.9014 -0.3218 -0.2898 0.4219 0.5018 0.7551 0.0976 0.8029 -0.5881 -0.0031 -0.0018 0.0048 -1.642 -0.937 2.579 -0.586 -0.334 0.92 -0.548 -0.312 0.86 15 H 1 0.0337 -0.5999 0.7994 0.381 0.7471 0.5446 0.924 -0.2862 -0.2537 -0.0488 -0.0427 0.0915 -6.548 -5.728 12.276 -2.337 -2.044 4.38 -2.184 -1.911 4.095 16 C 13 0.9211 -0.2555 -0.2939 -0.0251 0.7143 -0.6994 0.3886 0.6515 0.6515 -0.0032 -0.0018 0.005 -1.683 -0.967 2.651 -0.601 -0.345 0.946 -0.561 -0.323 0.884 17 H 1 0.3629 0.4612 0.8097 0.9255 -0.2797 -0.2555 0.1086 0.842 -0.5284 -0.0066 -0.0012 0.0077 -3.503 -0.625 4.128 -1.25 -0.223 1.473 -1.169 -0.209 1.377 18 H 1 -0.0159 -0.6884 0.7252 0.9209 -0.2927 -0.2577 0.3896 0.6637 0.6385 -0.007 -0.0011 0.0082 -3.759 -0.593 4.352 -1.341 -0.212 1.553 -1.254 -0.198 1.452 19 H 1 0.2329 -0.1379 0.9627 0.3104 0.9487 0.0608 0.9216 -0.2846 -0.2638 -0.0774 -0.0661 0.1435 -13.245 -11.32 24.566 -4.726 -4.039 8.766 -4.418 -3.776 8.194 20 B 11 -0.4759 -0.5452 0.6902 0.3644 0.592 0.7189 0.8005 -0.5936 0.083 -0.0022 -0.0015 0.0036 -0.231 -0.16 0.392 -0.082 -0.057 0.14 -0.077 -0.054 0.131 21 I 127 0.1579 0.0665 0.9852 0.1437 0.9856 -0.0895 0.9769 -0.1557 -0.1461 -0.0016 -4.0E-4 0.002 -0.216 -0.05 0.266 -0.077 -0.018 0.095 -0.072 -0.017 0.089 22 C 13 0.2323 0.1895 0.954 0.2057 0.9491 -0.2386 0.9506 -0.2517 -0.1815 -6.0E-4 -4.0E-4 0.001 -0.082 -0.052 0.135 -0.029 -0.019 0.048 -0.028 -0.017 0.045 23 C 13 0.3231 -0.0666 0.944 0.3226 0.9455 -0.0437 0.8897 -0.3186 -0.327 -5.0E-4 -4.0E-4 0.001 -0.293 -0.238 0.531 -0.105 -0.085 0.189 -0.098 -0.079 0.177 24 H 1 0.0598 0.0017 0.9982 0.3149 0.9489 -0.0205 0.9473 -0.3155 -0.0562 -5.0E-4 -4.0E-4 9.0E-4 -0.264 -0.209 0.472 -0.094 -0.074 0.169 -0.088 -0.07 0.158 25 H 1 0.1964 -0.0888 0.9765 0.1583 0.9857 0.0578 0.9676 -0.1433 -0.2077 -5.0E-4 -4.0E-4 9.0E-4 -0.274 -0.213 0.487 -0.098 -0.076 0.174 -0.092 -0.071 0.163 26 H 1 -0.0497 0.0762 0.9959 0.1493 0.9865 -0.068 0.9875 -0.1453 0.0604 -0.0014 -0.0011 0.0025 -0.183 -0.151 0.334 -0.065 -0.054 0.119 -0.061 -0.05 0.111 27 C 13 -0.2439 0.2309 0.9419 0.2488 0.9536 -0.1693 0.9374 -0.193 0.29 -9.0E-4 -7.0E-4 0.0015 -0.459 -0.358 0.817 -0.164 -0.128 0.292 -0.153 -0.119 0.273 28 H 1 -0.2334 0.5042 0.8314 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) GINC-NODO01 NSF 2024-07-18T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-883.6026434 S2=0.788878 S2-1=0. S2A=0.751088 RMSD=5.363e-09 Dipole=-0.4770699,1.3333481,-0.204974 Quadrupole=-4.6063576,2.7072858,1.8990718,-1.8572914,-0.3916353,-0.4932784 PG=C01 [X(C13H18B1I1N1)] 0 1.4586538714 1.3703952721 1.2797037966 0 1.2055873636 2.717138056 1.2860700624 0 1.2707074085 3.4701706837 0.0977284151 0 1.6033850615 2.7778708267 -1.0832228047 0 1.8512532596 1.430959979 -1.060492128 0 1.7958509236 0.6862649758 0.1148975552 0 1.0723165327 4.5416240909 0.0919385041 0 1.4030252105 0.7611517283 2.1793867823 0 0.9494639723 3.1900036039 2.2357658616 0 1.6670949776 3.2993526012 -2.0396046265 0 2.1093272714 0.8700091653 -1.9563875763 0 2.0823500305 -1.6908936404 1.3738982019 0 2.3317987863 -1.6536667533 -1.1223151497 0 2.3473247134 -2.9161171608 0.8717187262 0 1.9449561221 -1.5094507015 2.4418517475 0 2.4908557399 -2.8942965656 -0.6127482622 0 2.3941828694 -1.4473834778 -2.1927795004 0 2.4496444053 -3.8378244422 1.4521588267 0 2.6965776274 -3.8010588911 -1.189456023 0 2.0382767487 -0.7331693135 0.1214545157 0 -1.5914851975 -1.1105115381 0.8705701157 0 -2.6860973728 0.7509012625 0.3798093499 0 -4.1285898222 0.3708378925 0.0659956795 0 -4.1916947667 -0.3109603479 -0.7939956855 0 -4.621020655 -0.1059449118 0.9254714601 0 -4.6899037048 1.287920057 -0.1837192369 0 -2.6018473602 1.6663704451 1.5956949998 0 -3.0691625717 1.2132842265 2.4816383845 0 -1.5592168743 1.918499968 1.8355743202 0 -3.1362716141 2.6053226855 1.3692353471 0 -1.9974944838 1.3761234199 -0.82769649 0 -0.9523565622 1.6360256209 -0.6110450326 0 -2.018445525 0.7081582623 -1.7005417784 0 -2.5284432754 2.306179921 -1.0955023778